Mercurial > repos > deepakjadmin > padel_descriptors_test5
diff data/1354307101482450057Active.sdf @ 0:662b81ac6217 draft
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author | deepakjadmin |
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date | Thu, 14 Jan 2016 05:54:37 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/data/1354307101482450057Active.sdf Thu Jan 14 05:54:37 2016 -0500 @@ -0,0 +1,49065 @@ +54719543 + -OEChem-09031415183D + + 95 97 0 1 0 0 0 0 0999 V2000 + -2.9588 -0.2606 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9888 -2.0692 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6819 -4.2209 -0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1422 2.6003 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2167 4.2077 2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0129 -0.5103 -0.7515 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.0346 -0.2296 1.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3411 1.6253 1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0227 -1.5656 -0.7358 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3339 -1.4378 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5431 0.0261 -2.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3109 -2.5627 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3856 0.6678 -1.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2634 -3.9459 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5006 -1.9385 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0820 2.0098 -0.9273 C 0 0 1 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