From cf945cf7b9b1aab62a55d783d2a029d9374b61ba Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:29:06 +0200 Subject: Added Java --- .../8-amino-3H-phenoxazin-3-ol.mol | 59 ++++++++++++++++++++++ 1 file changed, 59 insertions(+) create mode 100644 java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol (limited to 'java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol') diff --git a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol new file mode 100644 index 0000000..dcdd2f5 --- /dev/null +++ b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol @@ -0,0 +1,59 @@ +8-amino-3H-phenoxazin-3-ol + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 26 28 0 0 0 0 0 0 0 0 1 V2000 + 16.8415 -3.7720 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1621 -4.9129 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6179 -3.5988 1.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5595 -4.5433 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1962 -5.8402 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8956 -5.6437 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9131 -6.5367 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2428 -4.3348 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2609 -5.2278 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5962 -6.3278 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9197 -5.0165 1.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6484 -4.1408 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3892 -5.0377 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5065 -4.0278 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1387 -2.9584 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9047 -2.8440 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6402 -4.7288 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3144 -4.0532 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1539 -7.3305 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0016 -3.5417 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8866 -6.9719 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0839 -5.5356 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.4680 -5.8534 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7493 -3.5846 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7634 -2.2697 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7828 -2.1002 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 2 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 1 1 0 0 0 0 + 17 14 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 8 1 0 0 0 0 + 21 10 1 0 0 0 0 + 22 11 1 0 0 0 0 + 23 13 1 0 0 0 0 + 24 14 1 0 0 0 0 + 25 15 1 0 0 0 0 + 26 16 1 0 0 0 0 +M END -- cgit v1.2.3