summaryrefslogtreecommitdiff
path: root/pyrrolizidine-alkaloids/pa-cids-groups-predictions.csv
diff options
context:
space:
mode:
Diffstat (limited to 'pyrrolizidine-alkaloids/pa-cids-groups-predictions.csv')
-rw-r--r--pyrrolizidine-alkaloids/pa-cids-groups-predictions.csv603
1 files changed, 603 insertions, 0 deletions
diff --git a/pyrrolizidine-alkaloids/pa-cids-groups-predictions.csv b/pyrrolizidine-alkaloids/pa-cids-groups-predictions.csv
new file mode 100644
index 0000000..918176b
--- /dev/null
+++ b/pyrrolizidine-alkaloids/pa-cids-groups-predictions.csv
@@ -0,0 +1,603 @@
+Canonical SMILES,CID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary PA,Macrocyclic-diester,Monoester,Diester,mp2d-lazar-all,mp2d-lazar-high-confidence,mp2d-rf,mp2d-lr,mp2d-lr2,mp2d-nn,mp2d-svm,cdk-lazar-all,cdk-lazar-high-confidence,cdk-rf,cdk-lr,cdk-lr2,cdk-nn,cdk-svm
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,9415,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,5281743,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,0,1,1,0,1,1,1,0
+O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,73614,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,119040,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],280564,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,5280906,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0
+C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,5281733,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0
+C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],5281734,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,5281744,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,0
+C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,5281756,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,0,1,1,0,1,1,1,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],5380876,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0
+C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,21606566,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,0,0,0,0,0,1,0
+COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,613201,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,0,0,1,0
+C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,5281750,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,0,0,1,0
+CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C,5355258,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C,9341,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+OCC1=CCN2[C@H]1[C@H](O)CC2,10198,1,0,0,0,0,1,0,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C,577603,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,1,1,1,0
+CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C,99322,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,185716,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,1,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C,442726,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,5281753,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,5281754,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C,6269253,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],6440301,1,0,0,1,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0
+C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,6440889,1,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,1,1,0,1,1,1,0
+OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,6441178,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,0,0,1,0
+C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,12308873,1,0,0,0,0,1,1,0,0,0,0,1,1,1,0,0,1,,1,1,1,1,1
+C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,15120074,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,1,0,1,0
+CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C,15736564,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,1,,0,1,1,1,0
+C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C,76957522,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,1,1,1,0,0,0,1,0
+COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C,98222,1,0,0,0,0,1,0,1,0,1,1,0,0,0,1,0,0,0,0,0,0,1,0
+O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-],197173,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O,259727,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3,268949,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O,279070,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,0,0,0,1,1,1,0
+COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C,323256,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O,333106,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2,333468,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,333469,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],340066,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+C1OCC2=CCN3C2C(O1)CC3,341142,1,0,0,0,0,1,0,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-],357033,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O,357034,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C,5281729,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,1,1,0,0,0,1,0
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,5458800,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,6438237,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,0,0,1,0
+C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C,6440654,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,6604611,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,0,1,1,0,1,1,1,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C,10569934,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O,21771304,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O,44284782,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-],44284870,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-],44374459,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-],44374601,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C,44559289,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O,71449185,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O,71449186,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O,71458133,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C,76313095,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C,76315880,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,76330453,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,1,1,0,1,1,1,0
+C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C,76334042,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,59827875,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,0,0,0,0
+CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,91554673,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,0,0,0,0
+CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,31745,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,0
+COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C,33555,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,1,1,0,0,0,0,0
+CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC,43040,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,72614,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,1,1,1,0
+CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],107939,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O,119052,1,0,0,0,0,1,1,0,0,0,0,1,1,1,1,0,0,0,0,1,1,1,0
+COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C,119390,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl,148316,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,148317,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2,148318,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,148326,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,153499,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,156006,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3,156038,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O,156169,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C,156170,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O,156778,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0
+CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,157017,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O,158192,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,1,,0,1,1,1,1
+O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],162662,1,0,0,0,0,1,0,0,1,1,,1,0,0,0,1,1,,1,1,1,1,1
+OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O,165417,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0
+CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C,165551,1,0,0,0,0,1,1,0,0,1,,0,1,0,1,1,1,1,0,0,0,0,0
+CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,167211,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C,169196,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,1,1,1,0,0,0,0,0
+CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C,169779,1,0,0,0,0,1,1,0,0,1,,0,1,1,1,1,1,1,0,0,0,1,0
+CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C,179107,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C,180203,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,180509,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0
+O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C,181267,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,1,1,1,1,0
+CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,181871,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,181990,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0
+OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C,182761,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,186182,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,186973,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2,186974,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O,186977,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,1,0
+CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C,186980,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,0,0
+CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C,187805,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C,188435,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3,189677,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-],190233,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3,213104,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CCC[N+]12CCC(C2C(=CC1)CO)O,427386,1,0,0,0,0,1,0,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C,427628,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O,427631,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+OCC1=CC[N+]2(C1C(O)CC2)CC,427636,1,0,0,0,0,1,0,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C,428743,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O,442740,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(=CC)C)O)C,442742,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,0,0,1,0
+CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C,494923,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C,522876,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC(C(C(O[Si](C)(C)C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,610955,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C,636922,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C,638871,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C,638872,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C,3033169,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-],3038510,1,0,0,1,0,0,0,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CC[C@@](c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])O,3080172,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC1(C)C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O,3085052,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3,3086069,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+COCC1=CCN2C1C(O)CC2,3360000,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC=C1C=C(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,5036864,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,1,1,1,0
+COC(C(C(=O)OCC1=CCN2C1C(O)CC2)C(C)C)C,5134178,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3,5255771,1,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,1,,0,0,0,0,0
+C/C(=C/C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO,5281721,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C,5318830,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]([C@H]1C)(C)O)(C)O,5319875,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,5319976,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3,5320165,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0
+OCC1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C([C@@H](C1C)C)(C)O)CC3,5321160,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0
+OC/C(=C/C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C\C)/CO)/C,5368830,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C\1/C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,5379437,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,0,0,1,0
+C/C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,5566367,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,0,0,1,0
+C/C=C/1\CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,5969895,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,0
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2C(OC1=O)CC3)[O-],6104648,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0
+C/C=C/1\C=C(\C)/C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,6254547,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,1,1,1,0
+CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)O)C,6351912,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,0,0,1,0
+COCC1=CCN2C1[C@H](OC)CC2,6429351,1,0,0,0,0,1,0,0,0,0,,0,0,0,0,0,,,0,1,0,0,0
+CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O,6429352,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)C)O,6429354,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C,6429355,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+OCC1=CCN2C1[C@@H](CC2)OC(=O)C,6429356,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C,6431047,1,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,1,0
+CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C,6431048,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-],6433648,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,6433995,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,1,1,1,0,0,0,1,0
+C=C/C/1=C\C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,6437833,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,0,0,1,0
+C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,6437851,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,0,0,1,0
+C/C=C(/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)[O-])\C,6440495,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,6440559,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C,6440796,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C\1/CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,6440923,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,0,0,0,1,1,1,1
+O=C(OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,6441608,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+O=C(OC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C/c1ccc(cc1)O,6442429,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])/C,6442556,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C/1\C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,6442559,1,0,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,0,0,1,0
+C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],6442619,1,0,0,1,0,0,1,0,0,1,1,1,0,1,0,1,0,0,0,0,0,0,0
+CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C,6443105,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC([C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,6556553,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+OCC[C@]1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C(=CC)C[C@H]1C)CC3,6708770,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0
+CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,7082455,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,0,0,1,0
+C/C=C/1\C=C(\C)/[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,7224673,1,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,1,0,1,1,1,0
+OCC1=CC[N+]2([C@H]1[C@H](O)CC2)Cc1ccccc1,7457361,1,0,0,0,0,1,0,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,9548770,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,,,0,1,1,0,0
+OC[C@@]1(O)CC(=C)CC(=C)C(=O)O[C@H]2C3C(=CCN3CC2)COC1=O,9975102,1,0,0,0,0,1,1,0,0,1,1,0,0,1,1,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(OC)C)(C(C)C)O)/C,10023607,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](OC(=O)C)C)O,10095536,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,1,0
+O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](O)C)O,10251171,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0
+C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)[O-])/C,10253491,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+COC(C(C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,10412383,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O[C@@]1(C)CC(=O)O[C@@H]1CCN3[C@@H]1C(=CC3)COC2=O)C,10548599,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)C[C@]2(C)O)C,10569935,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,1,0
+O=C1O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,10572157,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccc(cc1)OC)C)C,10577975,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+COc1ccc(cc1)CO[C@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C[C@H]1C)CC3,10597940,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)C,10639512,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,0,0
+COc1ccc(cc1)CO[C@@]([C@@H](C=C1SCCCS1)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,10696910,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)C,10710914,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,0,0
+O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C=C1SCCCS1)C)(OCc1ccccc1)C,10719345,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)/C,10759513,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccccc1)C)C,10838897,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CSCO[C@]([C@@H](C/C(=C/C)/C(=O)O)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,10938567,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+[O-]S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,10939203,1,0,0,0,0,1,0,1,0,,,0,1,0,1,0,,,0,0,0,1,0
+C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C)/C,10991752,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],10992912,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(C(=C)[C@@H]([C@H]([C@](C(=O)OCC[Si](C)(C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,10996028,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+COC(=O)C1=CCN2[C@H]1[C@H](O)CC2,11008580,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,11011039,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+OCC1=CCN2[C@H]1[C@H](O)CC2.CCCC[Sn]CCCC,11014516,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C/C)/C[C@H]1C)CC3,11058357,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,11068907,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,1,0,0,0
+OCC1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,11241297,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,11436705,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CC(C[C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@@H](O)C)O)C,11522514,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC([C@@]1(O)[C@@H](C)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C,11594349,1,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,,0,0,0,0,0
+COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C,11618501,1,0,0,0,0,1,0,1,0,,,0,0,0,0,0,0,,0,0,0,0,0
+CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3,11811349,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+CO/C(=N\S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1)/[O-],11827237,1,0,0,0,0,1,0,0,0,,,0,1,0,1,0,,,0,0,0,1,0
+COC(=O)NS(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,11827238,1,0,0,0,0,1,0,0,0,,,0,1,1,1,0,,,0,0,0,0,0
+O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)[O-],12085704,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O,12085705,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0
+CC(=O)O[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)C,12085706,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,1,0
+C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,12299896,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)\C,12308839,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,1,1,0,0,0,1,0
+C/C(=C\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO,13195112,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],13258912,1,0,0,1,0,0,1,0,0,1,1,1,0,1,0,1,0,0,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@@H]1C)/C,14313395,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)\C,14313398,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+OC1CCN2C1C(=CC2)COC(=O)c1ccccc1,14589301,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC[C@@]1(O)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@H](C(=O)O[C@@H]1C)O)(O)C(C)C,14680172,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,14825842,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0
+CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)CC)C,14845641,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)C(C)C)C,14845643,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3,15060933,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,15060936,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,15240755,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)C,15286355,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0
+OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,15286357,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C,15286358,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0
+O=C1OC2CCN3C2C(=CC3)COC(=O)CC(C1)(C)O,15558714,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+OCC1=CC[N+]2(C1C(O)CC2)[O-],15559784,1,0,0,1,0,0,0,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O)\C,15765644,1,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,1,0
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,15765645,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,15967910,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0
+CCCC[Sn]1(CCCC)OCC2=CCN3[C@H]2[C@H](O1)CC3,16687858,1,0,0,0,0,1,0,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+O=C1OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)[O-],20056157,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+ClC[N@@+]12CC[C@@H]3[C@H]2C(=CC1)COC(=O)[C@]1(O[C@](CC(=O)O3)(C)C[C@H]1C)C,20056173,1,0,0,0,0,1,1,0,0,1,,0,0,0,0,0,0,,0,1,0,0,0
+CO[C@@H](C(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)C)(C(C)C)O)C,20106090,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C\1/C[C@@H](CO)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,20839516,1,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,1,1,0,1,1,1,0
+CCC1(C)CO[C@@H]2CC[N+]3(C2(O)C(=CC3)COCC(C1=C)(C)O)C,21124823,1,0,0,0,0,1,1,0,0,1,,0,1,1,1,0,0,,0,0,0,0,0
+OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C,21586628,1,0,0,0,0,1,0,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,21586631,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C/1\C(=O)O[C@@H]2CC[N+]3(C2([O-])C(=CC3)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C,21606568,1,0,0,0,0,1,1,0,0,1,,0,0,0,1,1,0,0,0,0,0,1,0
+COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCc1ccccc1,21671366,1,0,0,0,0,1,0,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+c1ccc(cc1)COCC1=CCN2[C@@H]1[C@@H](OCc1ccccc1)CC2,21671448,1,0,0,0,0,1,0,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+O=C1CN(CC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)C(=O)OC(C)(C)C,21762186,1,0,0,0,0,1,1,0,0,0,,0,1,1,0,0,,,0,0,0,0,0
+O=C1CNCC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,21762187,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+OC(=O)CCC(=O)N1CC(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)C1,21762188,1,0,0,0,0,1,1,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3,21762361,1,0,0,0,0,1,1,0,0,0,,0,1,0,0,0,,,0,0,0,0,0
+OC(=O)CO/N=C(\CC1CC(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C1)CC3)/C,21762363,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C/1\CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,23305243,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,0,0,0,1,1,1,1
+OC/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,23305253,1,0,0,0,0,1,0,0,0,1,1,0,1,1,1,1,1,1,0,0,0,1,0
+C/C=C\1/CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,23350898,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,,,0,1,1,0,0
+OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)C)O,23968120,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)C,26879145,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3)[O-],38364109,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-],44374956,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CCC(C1(O)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,53462637,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O=C1OCC2=CCN3C2C(OC(=O)C(C(C1C)(C)O)(C)O)CC3,56776345,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O[C@H]1CCN2[C@@H]1C(=CC2)C(=O)O,71358863,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C,71440312,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],72701752,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],72702799,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(C(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,72702800,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,73759932,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,0,0
+CC(=O)OCC1=CCN2C1C(O)CC2,73893110,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C,73893120,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,,,0,0,0,0,0
+CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC,73893122,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(CC1(O)OC(=O)C(C1C)C)OCC1=CCN2C1C(O)CC2,73893125,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,1,,0,0,0,1,0
+C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O,78358487,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0
+C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C,91735634,1,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O,91746708,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,1,,0,1,1,1,1
+C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3,91746994,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,1,,0,1,1,1,1
+C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,91746995,1,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,0
+C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,91746999,1,0,0,0,0,1,1,0,0,0,0,1,1,1,0,0,1,,1,1,1,1,1
+CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C,91747008,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,91747009,1,0,0,0,0,1,1,0,0,0,,1,1,1,1,0,0,0,0,1,1,1,0
+CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,91747010,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O,91747011,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C,91747348,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C,91747349,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O,91747351,1,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,1,,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O,91747352,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,0,0
+CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C,91747355,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C,91747358,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0
+C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C,91747359,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0
+CC(CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)C,91747605,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)\C,91747606,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C,91747608,1,0,0,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,91747609,1,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,91747611,1,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,,0,0,0,0,0
+CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C,91748008,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+OC/C(=C/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,91748009,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C,91748011,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C,91748012,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C,91749686,1,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,1,1,0,0,0,1,0
+C/C=C(\C(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)/C(=C\C)/C[C@@H]1C)CC3)/C,91749687,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,1,1,1,0
+CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,91749688,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2,91749690,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3,91749691,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O,91749692,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)C)O)C,91751310,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](OC(=O)C)C)(C(C)C)O)\C,91751311,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,91751312,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1,91751313,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1,91751314,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,91751316,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)C,91751437,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C\1/CC2(C)O[C@@]2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,91752775,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,,0,1,1,1,1
+OC1CCN2C1C(=CC2)COc1ccc[nH]1,91752874,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+COCC1=CCN2C1C(CC2)OC(=O)c1c[nH]cc1,91752876,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,91752877,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C,91753270,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C,91753274,1,0,0,0,0,1,1,0,0,0,0,0,1,1,0,0,1,,0,0,1,0,0
+C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C,91753673,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O,92167309,1,0,0,0,0,1,0,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,92170778,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O,92240481,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)[O-],92245581,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],92245583,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],92245889,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],92245890,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],92245891,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],92245892,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,92254804,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,92258314,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,92258315,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,92258316,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,92258317,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)CC,92258329,1,0,0,0,0,1,0,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]2([C@@H](C1=C)C)OC2)(C)O,94908779,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,0,0,0,1,1,1,0
+O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3,100854393,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC[C@H]1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,100925967,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,1,0,0,0
+C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C1C)C)(C)O[Si](C(C)(C)C)(C)C,100979629,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C=C(C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,100979630,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(=C)C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C,100979631,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3,101134822,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,1,1,0,0,1,1,0
+CC[C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O,101244775,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CCC(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)(C(O)C)O,101244776,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C,101286187,1,0,0,0,0,1,0,0,0,1,,0,1,0,1,0,,,0,0,1,0,0
+O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)CCCC(=O)OCC(Cl)(Cl)Cl,101288094,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,1,0
+C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,101289784,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,,0,1,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)\C,101339003,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,1,1,0,0,0,1,0
+CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],101339004,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-],101339005,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])/C,101339006,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],101360987,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,101526911,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0
+OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O,101602684,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+COC(=O)C[C@@](C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(CC)O)(C(C)C)O,101605596,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])\C,101609673,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+CC(=CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])C,101609674,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,1,1,0,0,0,0,0
+CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O,101613210,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3)[O-],101613211,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC[C@@]1(O)C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@H]1C)(O)C(C)C)[O-],101616166,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1,101635998,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CC([C@@]([C@@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,101648301,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-])C,101664189,1,0,0,1,0,0,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O,101674026,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,,0,0,0,1,0
+O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O,101674027,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,0,,0,0,0,1,0
+OC/C(=C/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)(C(O)C)O)[O-])/C,101696510,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/CO,101705400,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO)\C,101705715,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C,101779180,1,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,101915797,1,0,0,0,0,1,0,0,1,0,0,0,1,0,1,1,0,0,0,0,0,0,0
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O)C,101915798,1,0,0,0,0,1,0,0,1,0,0,0,1,1,1,0,0,0,0,0,0,1,0
+CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,101915799,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+ClC[C@@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O,101949642,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0
+C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,102004942,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0
+CC(=O)O[C@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,102064908,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O,102090418,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@@](C1)(C)C[C@]2(C)O)C,102092537,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,1,0
+COC(C(C(=O)OCC1=CC[N+]2(C1[C@@H](O)CC2)Cc1ccn2c1[C@@H](O)CC2)(C(C)C)O)C,102115589,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,1,0
+C/C=C(/C(=O)OCC([C@@H]([C@H](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])C)O)C)\C,102115628,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)OC(=O)C)C,102122201,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],102144111,1,0,0,1,0,0,1,0,0,1,,1,0,1,0,0,1,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(OC(=O)C)(C)C)([C@@H](O)C)O)/C,102207572,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,102228697,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],102228698,1,0,0,1,0,0,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],102228699,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C[C@H]1C)(O)[C@H](Cl)C)CC3,102445396,1,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,1,1,0,1,1,1,0
+C/C=C(\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3)/C,102478913,1,0,0,0,0,1,0,1,0,0,,0,1,1,1,0,,,0,0,0,0,0
+CC([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C1(C)OC1C)([C@H](O)C)O)C,102588230,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0
+O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)[C@@](C1)(O)C(C)C)CC3,118701696,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C,5380224,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,,0,0,0,0,0
+CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C,442706,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(C(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])([C@@H](O)C)O)C,32319,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C,158633,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=O)O[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)OC(=O)C)C,190040,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C(/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C)\C,5352405,1,0,0,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,1,0,0,0
+COC(C(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C,11723103,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2,91747534,1,0,0,0,0,1,0,1,0,1,,0,0,0,0,0,,,0,0,0,0,0
+CC([C@]([C@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)C,91747615,1,0,0,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)C,101044824,1,0,0,0,0,1,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0
+CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)C,101044825,1,0,0,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3,5281720,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0
+C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23,5459074,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,5281752,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,1,1,1,0
+CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,5284440,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,1,1,1,1,1
+OCC1=CCN(C)CC[C@H](C1=O)O,5281740,0,1,0,0,0,1,0,0,0,1,,0,1,0,1,0,,,0,0,1,0,0
+CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,6441254,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,1
+CN1CCC2OC(=O)[C@](O)(C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,22310115,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,12041879,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,,0,1,1,1,0
+OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,44559774,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,,0,1,1,1,0
+CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H](C(C(=O)OCC(=CC1)C2=O)(C)C)C,59827871,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,1,1,1,1
+CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,119243,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,1,1,1,1,1
+CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,526538,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,0
+CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C)C(O)C,3713463,0,1,0,0,0,1,1,0,0,0,0,0,1,1,1,1,1,1,0,1,1,1,0
+C=CC1=CC(C)(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,4095226,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,0,0,1,0
+CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C,5281726,0,1,0,0,0,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,1
+C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,5284370,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,6324941,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,6428023,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,0
+CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,6440206,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,1,1,1,1
+C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,6440207,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,0
+CC/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,6440919,0,1,0,0,0,1,1,0,0,1,1,0,1,0,1,1,0,0,0,1,1,1,0
+C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,6440920,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,0
+CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,6440921,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,1,1,1,1
+CN1CC[C@H]2OC(=O)C(O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,6441405,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)C(Cl)C,6442432,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,0
+CN1CC[C@@H](OC(=O)C)C(=O)C(=CC1)COC(=O)C,10880125,0,1,0,0,0,1,0,0,1,1,1,0,1,1,1,1,,,0,1,1,1,0
+CN1CCC(OCc2ccccc2)C(=O)C(=CC1)COCc1ccccc1,11111309,0,1,0,0,0,1,0,0,0,1,,0,1,1,1,0,,,0,0,0,0,0
+CN1CC[C@H]2OC(=O)C(C(C)C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,12304138,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+](CC[C@@H](OC1=O)C2=O)([O-])C,14313730,0,1,0,1,0,0,1,0,0,0,,0,0,0,0,0,1,,0,1,0,1,0
+C/C=C/1\C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,21606532,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,21627985,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+CO[C@@H]1CCN(C)CC=C(C1=O)COC(=O)C([C@H](C[C@@]1(CO)OC1C)C)(C)C,89233061,0,1,0,0,0,1,0,1,0,1,,0,1,1,1,1,1,,0,1,1,1,0
+CN1CC[C@@H]2OC(=O)[C@@]3(O[C@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,91746989,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,1,1,1,1
+CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(OC(=O)C)C,91747000,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,0,0,1,0
+CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C,91747001,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+CN1CC[C@@H]2OC(=O)C(C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,91753267,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,,0,0,1,0,0
+CN1CC[C@@H]2OC(=O)C3C(=O)OC(C(=O)OCC(=CC1)C2=O)(C3C)C,91753269,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,,0,0,1,1,0
+C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,91753273,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,1,1,1,0
+CCC12C(=O)O[C@H]3CCN(C)CC=C(C3=O)COC(=O)C([C@@H]2C)(OC1=O)C,91753275,0,1,0,0,0,1,1,0,0,1,1,0,1,0,1,1,0,,0,0,0,0,0
+CN1CC[C@H]2OC(=O)/C(=C/[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)/C(O)C,100925969,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,0
+C/C=C\1/C(=O)O[C@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,101057317,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,101096098,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,0,1,0
+C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,101297578,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,,0,1,0,1,0
+C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,101360988,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,1,0
+CN1CC[C@H]2OC(=O)[C@H](C(C)C)[C@]3([C@@](C(=O)OCC(=CC1)C2=O)(C)O)OC3,101543954,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,1,0,1,1,1,1
+CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)[C@H](O)C,102059844,0,1,0,0,0,1,1,0,0,0,0,0,1,1,1,1,1,1,0,1,1,1,0
+CN1CCC2OC(=O)[C@]3(C)C(=O)C[C@H]([C@@]3(C(=O)OCC(=CC1)C2=O)C)C,102496937,0,1,0,0,0,1,1,0,0,1,,0,1,1,1,0,1,,0,1,0,1,0
+COC(=O)[C@]1(C[C@H]([C@](C(=O)OCC2=CCN(C)CC[C@H](C2=O)O)(O)C)C)O[C@@H]1C,102502161,0,1,0,0,0,1,1,0,0,1,1,0,1,1,1,1,1,,0,1,1,1,0
+O=C1O[C@@H]2CCn3c2c(COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)cc3,104764,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,5281742,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)/C,5281746,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2,5281748,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,1,,0,1,1,1,0
+C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,6440870,0,0,0,0,1,0,1,0,0,0,,0,1,1,1,0,1,1,0,0,1,1,0
+C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)[C@H](O)Cn3cc2,6441180,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,1,,0,1,1,1,0
+O=C1OC2CCN3C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3,168571,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,1,0,0
+OCC1CCN2C1C(CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O,355833,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(/C(=O)OC1CC[N+]2(C1C(COC(=O)/C(=C/C)/CO)CC2)[O-])\C,5799962,0,0,1,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C,38350,0,0,1,0,0,1,0,0,1,,,0,0,0,0,0,1,,0,0,0,1,0
+O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)c1ccc2c(c1)OCO2,148320,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+COc1c(OC)cc(cc1OC)C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,148321,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,0,0,0,0,0,0
+CC(CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,148322,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+O=C(Cc1ccccc1)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,151347,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C,151555,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C,156034,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(c1ccc(cc1)[N+](=O)[O-])OCC1CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],162396,0,0,1,0,0,1,0,0,1,1,,1,0,0,0,1,1,,1,1,0,1,1
+OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)nc1OC1CCn2c1c(CO)cc2,178760,0,0,0,0,1,0,0,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+O=C1C=C(C)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,188434,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=CC(=O)OCc1ccn2c1[C@@H](CC2)OC(=O)C=C(C)C)C,194088,0,0,0,0,1,0,0,0,1,,,0,0,0,0,0,,,0,0,0,0,0
+CC=C(C(=O)OC1CC[N+]2(C1C(COC(=O)C(=CC)CO)CC2)[O-])C,232738,0,0,1,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC=C(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO)C,382065,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1OC2CC[N+]3(C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3)C(=O)C(F)(F)F,419279,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)CC2C)C,442746,0,0,1,0,0,1,1,0,0,,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@@H]([C@H](C1)C(C)C)C)(O)C(C)C,442749,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+COC(=O)C1C(O)C(=O)N2C1C(CC2)OC(=O)c1ccccc1,496831,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+O=C1C=C(C)CC(C)C(C)(O)C(=O)OCC2C3C(O1)CCN3CC2,526539,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,4484072,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,1,,0,1,1,1,0
+CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C=C(C)C,4484073,0,0,0,0,1,0,0,0,1,,,0,1,1,0,0,1,,0,0,0,0,0
+COC1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2,5232043,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,5281722,0,0,1,0,0,1,1,0,0,1,,1,1,1,1,1,1,1,0,0,0,1,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,5281745,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C,5281749,0,0,0,0,1,0,0,0,1,,,0,1,1,0,0,1,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O,5320938,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C,5321137,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C,5352420,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O,5916866,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,6124067,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,1,,0,1,1,1,0
+C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,6428018,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,1,,0,0,0,0,0
+OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C,6428020,0,0,1,0,0,1,0,1,0,1,,0,0,0,0,0,0,0,0,0,0,0,0
+OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C,6428026,0,0,1,0,0,1,0,1,0,1,,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C,6428030,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O,6429060,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C,6429061,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O,6429062,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C,6429063,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,6440039,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,6441496,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,0,0,0,0,1,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,6442293,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,1,1,1,0
+C/C=C(\C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)/COC(=O)/C(=C/C)/C,6442685,0,0,0,0,1,0,0,0,1,,,0,1,1,0,0,1,,0,0,0,0,0
+C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)/C(=C/C)/C,6442687,0,0,0,0,1,0,0,0,1,,,0,1,1,0,0,1,,0,0,0,0,0
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCc1ccn2c1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C,6445133,0,0,0,0,1,0,0,0,1,,,0,1,1,1,0,1,1,0,0,0,1,0
+C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,6912281,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1,10086314,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1,10344513,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)/COC(=O)CC(O)(C)C,10433214,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,0,,0,0,0,1,0
+O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,10497165,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+ClC[N@+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)C[C@@]1(O[C@@](C(=O)OC3)(C)[C@@H](C1)C)C,10502318,0,0,1,0,0,1,1,0,0,,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,10572291,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+ClC[N+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)/C=C(/C)\C[C@H]([C@@](C(=O)OC3)(C)O)C,10717096,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3,10738499,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CC[N+]3([C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3)[O-],10739462,0,0,1,1,0,0,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+COC(=O)C[C@H]1C[C@H]2[C@H]3N1CC[C@H]3OC(=O)/C=C(\C[C@H]([C@@](C(=O)OC2)(C)O)C)/C,10787656,0,0,0,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2,11233017,0,0,1,0,0,1,0,0,0,1,,0,0,0,0,0,,,0,0,0,0,0
+O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1,11303112,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,,,0,0,0,0,0
+CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C,11369281,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,14287858,0,0,0,0,1,0,1,0,0,1,,1,1,1,1,1,1,1,0,0,1,1,0
+O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1,14589311,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,,,0,0,0,0,0
+O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3,14589313,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,14659818,0,0,1,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC,16082455,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,,,0,0,0,0,0
+COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1,21144858,0,0,1,0,0,1,0,1,0,,,0,1,0,1,0,,,0,1,0,0,0
+O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CC[NH+]3CC2,21581303,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C,21626760,0,0,1,0,0,1,0,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+COC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@@H](OC(C)(C)C)[C@@H](C2)OC(C)(C)C,21670206,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,22524559,0,0,1,0,0,1,1,0,0,1,,1,1,1,1,1,1,1,0,0,0,1,0
+C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,23305279,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,1,1,1,0
+C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C,44148183,0,0,0,0,1,0,0,0,1,,,0,1,1,0,0,1,,0,0,0,0,0
+C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C,46861355,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2,51413602,0,0,1,0,0,1,1,0,0,0,,0,1,1,1,0,1,,0,0,0,0,0
+CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C,52340564,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C,52340565,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2,68380175,0,0,1,0,0,1,1,0,0,,,0,0,0,0,0,,,0,0,1,0,0
+CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C,74934296,0,0,0,0,1,0,0,0,1,,,0,1,1,0,0,1,,0,0,0,0,0
+OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C,91746536,0,0,1,0,0,1,0,0,1,1,,0,0,0,0,0,1,,0,0,0,0,0
+CO[C@H]1CN2[C@H]3[C@H]1COC(=O)[C@@](C)(O)[C@@H](C)C(CC(=O)O[C@H]3CC2)C,91746606,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+O=C1OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@](CC(=O)O[C@@H]([C@@H](C1)C(C)C)C)(O)C(C)C,91747012,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,91747610,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,91747612,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,91747938,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,,,0,0,0,0,0
+CC(=O)O[C@@H]1CCN2[C@@H]1[C@@H](COC(=O)C=C(C)C)CC2,91747943,0,0,1,0,0,1,0,0,1,,,0,0,0,0,0,,,0,0,0,0,0
+OC[C@@H]1CCN2C1[C@H](CC2)OC(=O)Cc1ccccc1,91749424,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+O=C(Cc1ccccc1)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C,91749426,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C,91749427,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,91749428,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C)C,91749429,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)(O)C)C,91749431,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@@]([C@@H](OC(=O)C)C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)C,91749432,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C)C,91749433,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(O)C)C,91749434,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(OC(=O)C)C)C,91749435,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C(CC)C)C)(O)C)C,91749436,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(O)C,91749439,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,91749440,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,1,,0,0,0,1,0
+CC(=O)O[C@@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,91749448,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(c1ccccc1O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C,91749449,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)O[C@@H]1CCN2C1[C@@H](CO)CC2)C,91749454,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C)\C,91749889,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(O)C)(O)C)\C,91749890,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,1,1,0,0,0,0,0
+OC[C@H]1C(O)CN2[C@H]1[C@@H](CC2)OC(=O)C(C(=O)C)C,91753677,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,0,,0,0,0,0,0
+CCNC(=O)OCc1ccn2c1C(CC2)OC(=O)NCC,91991897,0,0,0,0,1,0,0,0,1,,,0,0,0,0,0,,,0,0,0,0,0
+CCOC(=O)C1C(OC(=O)C)CN2C1C(CC2)OC(=O)C,92019195,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])\C,92233018,0,0,1,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+O=C1O[C@@H]2CC[N+]3([C@@H]2[C@]2(COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)O[C@@H]2C3)C(=O)C(F)(F)F,92246526,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,92263445,0,0,1,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3C[C@H]2O,92263446,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,1,0,0,0,0,0
+CCOCc1ccn2c1[C@H](OCC)CC2,93504569,0,0,0,0,1,0,0,0,0,,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])/C,98567771,0,0,1,1,0,0,0,0,1,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)C=C(C[C@H]1C)C)CC3,100916220,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C1C=C(C)C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,100976533,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O,101297661,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@@]1(C)C(=O)OCc2ccn3c2[C@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3=O,101324857,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CC[N+]3([O-])CC2,101360989,0,0,1,1,0,0,1,0,0,0,,0,0,0,0,0,0,0,0,0,0,0,0
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CC(=O)n3cc2,101526912,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,1,,0,1,1,1,0
+C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,101689715,0,0,0,0,1,0,1,0,0,1,,1,1,1,1,1,1,1,0,0,0,1,0
+O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C,101793685,0,0,1,0,0,1,1,0,0,,,0,0,0,0,0,0,,0,0,0,0,0
+CC([C@@H]1C(=O)O[C@@H]2CCn3c2c(COC(=O)[C@]([C@@]1(C)O)(C)O)cc3)C,101992452,0,0,0,0,1,0,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+CCC(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C)C,102207684,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,0,,0,0,0,0,0
+OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,102207687,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,1,,0,0,0,1,0
+CCOC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@H](CC2)OC1CCCCO1,102372765,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,,,0,0,0,0,0
+CCOC(=O)[C@@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC1CCCCO1,102372767,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,,,0,0,0,0,0
+CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O,102442056,0,0,1,0,0,1,1,0,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O,102442057,0,0,1,0,0,1,1,0,0,,,0,0,0,0,0,1,,0,0,0,0,0
+OCC1CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],102588231,0,0,1,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)OC[C@H]1[C@H](OC(=O)C)CN2[C@@H]1[C@H](OC(=O)C)[C@H](C2)OC(=O)C,102596225,0,0,1,0,0,1,0,0,1,0,,0,0,0,0,0,,,0,0,0,0,0
+CC(=O)O[C@@H]1CN2[C@@H]([C@H]1COC(=O)C(C)(C)C)[C@@H]([C@H](C2)OC(C)(C)C)OC(C)(C)C,102596226,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,0,,0,0,0,0,0
+OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C,6440436,0,0,1,0,0,1,0,0,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C,656392,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CC(=O)O[C@@H]([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O)C,10806120,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC([C@](C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])(C(O)C)O)C,10523,0,0,1,1,0,0,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CC([C@](C(=O)OC[C@H]1CCN2[C@H]1CCC2)(C(O)C)O)C,26477,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,155104,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C,155153,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C,169554,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,0,0,0,0,0,0,0
+CC=C(C(=O)OCC1C(O)CN2C1CCC2)C,4483893,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(C(=O)OCC1CCN2C1CCC2)(CC(C)C)O)O,5315247,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O,10685701,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
+CC(=O)OC[C@@H]1CCN2[C@H]1CCC2,13967757,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)C,46930232,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+CC[C@]([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)(O)C,51693704,0,0,1,1,0,0,0,1,0,,,0,0,0,0,0,0,,0,0,0,0,0
+CCCC(=O)OCC1CCN2C1CCC2,67189194,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(\C(=O)OC[C@@H]1CCN2[C@H]1CCC2)/C,91747354,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(\C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)/C,91747604,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)\C,91747607,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+O=C(C(O)C)OC[C@@H]1CCN2[C@H]1CCC2,91749893,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(/C(=O)OC[C@@H]1CCN2[C@H]1CCC2)\C,91749894,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,,,0,0,0,0,0
+C=C[C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,91749895,0,0,1,0,0,1,0,1,0,,,0,0,1,1,0,0,,0,0,0,0,0
+CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,91749896,0,0,1,0,0,1,0,1,0,,,0,0,0,0,0,0,,0,0,0,0,0
+CCC(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C,91749897,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,,0,0,0,0,0
+CCC(C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)C,91749898,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0
+C/C=C(/C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)\C,91749899,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,1,,0,0,0,0,0
+COC(=O)[C@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(CC(C)C)O,101324794,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,,,0,0,0,0,0
+CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2,101360427,0,0,1,0,0,1,0,1,0,1,,0,0,0,0,0,,,0,0,0,0,0
+C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2C1CCC2)/C,118701599,0,0,1,0,0,1,0,1,0,0,,0,0,0,0,0,0,,0,0,0,0,0