161658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 13 1 1 8 2 7 10 14 1 1 9 3 7 11 15 1 1 10 4 8 12 16 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.6917 -0.5397 1.9465 -2.1554 4.3243 -4.117 0.6188 -0.6729 1.9248 -1.9937 3.186 -3.2134 0.5658 -0.718 1.9715 -1.9797 3.2271 3.2632 0.788 -0.613 -3.2585 1.9147 -2.9189 4.3093 1.5934 -0.9559 -1.2877 0.9923 -0.3051 -0.598 0.4993 -0.302 -0.2974 0.4782 0.5448 -0.3618 0.9363 -1.1 -0.8285 1.312 1.0129 1.325 1.225 -0.278 -0.7586 -0.8257 1.5946 -0.6989 -0.8152 -1.4009 1.0082 1.2276 0.019 0.3876 0.105 -0.133 -0.0302 -0.0901 0.1306 -0.4086 1.1096 0.6186 -0.9872 -0.8004 1.1192 -0.6322 -1.7096 -2.094 -1.4374 1.8634 1.2144 -0.87 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002777A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410856563961143774 11062470 55 8214144057778101894 12932764 1 18130488791175285768 14325111 11 17775570805684552733 14993402 34 18413103970012742380 15775835 57 16487258763849442223 18175812 5 15647059295520650222 190213 19 18412542111292224316 19422 9 18341335500689277130 20201158 50 16732701631957617464 20279233 1 15791735182718006802 20281407 28 16153427250884172496 20645464 45 14979961384776988957 20645477 70 17896304840668691747 20653085 51 12607108656066207250 20711985 327 18260555515167980452 22485316 2 17313096453934465627 23235685 24 17418372497544500407 23402539 116 16415192365165591005 23559900 14 12901551248136761532 29004967 10 17603587404776556528 3248919 1 16009039340853590285 5084963 1 18410572898925827297 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 6.5 1.12 0.95 0.5 0.14 -0.02 -0.89 0.85 0.1 -0.03 -0.2 -0.04 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 401.505 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 22 1 27 37 13 30 31 29 18 21 25 6 10 12 34 8 16 11 24 36 26 5 28 9 15 20 33 4 23 19 7 2 32 14 35 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 0.34 11 0.28 12 0.45 19 0.4 2 -0.68 20 0.4 21 0.06 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 12 4 4 0 0 0 0 0 1 6