386456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 5 27 8 17 17 21 8 18 6 7 8 9 11 10 12 13 23 14 24 15 25 16 26 19 28 20 29 19 30 20 31 18 32 33 34 22 35 36 37 38 39 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.1971 -1.4692 -3.5709 -0.8552 0.7328 1.7789 0.4383 -0.6102 3.0742 0.613 1.4621 0.0276 4.0527 0.3499 2.4405 -0.2354 -2.4992 -2.1227 3.7358 -0.0743 -3.5685 -4.8974 3.3416 0.9142 0.4706 -0.1298 1.6897 5.0615 0.4685 2.1941 -0.5717 -2.6889 4.4975 -0.2821 -2.757 -3.4208 -4.9301 -5.7209 -5.0704 -0.3391 0.519 1.3345 1.4292 -0.0793 0.6795 -1.5103 0.7062 0.1707 -1.7094 1.898 -2.4552 0.8806 -2.9856 2.6077 -3.7315 1.288 1.8382 2.099 -3.9966 0.5812 0.7751 -0.7747 -0.9366 2.3362 -2.2721 0.4425 0.4849 -3.1905 3.5558 -4.5175 2.4997 2.6515 -4.9895 0.9393 -0.4825 0.2176 0.4399 1.8355 2.2073 0.0919 -0.2266 2.0693 0.8437 0.0989 0.2857 1.076 0.0031 -1.0483 -0.5013 1.1737 -0.693 -1.5461 -1.1975 0.6761 0.5423 1.7423 -1.2932 -0.6839 -1.4609 -2.1595 0.468 -1.7455 -0.4646 2.2305 2.5124 -0.7668 -2.6062 -1.6668 1.3461 2.3815 -1.8355 -1.0719 -2.1052 -1.2403 -3.0997 -1.5205 -2.3706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005E59800000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.3338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 16672781825873215804 11045515 52 17039802127529306814 11069576 57 17841120313821961591 11421498 54 18272931588397100721 11582403 64 17313372440185584409 11725454 13 17095233714175405717 121448 382 18131350838340506609 12553582 1 17113275342804320851 12643181 29 18124910957190047838 12788726 201 18049727622523073242 13083527 12 17687441500039390402 13149001 5 17842268456852752337 133893 2 18122911923594290395 13583140 156 17458920330699111448 13681431 1 17832430795521675402 13931106 250 17914064354586098494 14863182 85 17843091789383161679 15163728 17 17822870683710464037 15210252 30 16671874729217617879 15848702 105 18118394279439660151 15849732 13 18116125837107718834 16945 1 17767428793548532874 17138139 8 17914589869620542383 1813 80 17189271391671728547 21033648 29 14057266555443912941 21285901 2 17767426912094998943 21304303 282 17465913348968584208 21524375 3 18261407679597537648 22907989 373 17836956716184111668 23419403 2 16411547690230244242 238 59 18334577893503130093 26353 1 16969704971028847295 298252 57 18334577962328225512 3060560 45 18334564716390524324 352729 6 18270133399691253418 404807 78 17898270957287335167 4280585 95 17619060634051074910 4409770 3 18126292084341966286 46194498 28 17899398815329363237 53917941 68 18118111709547385228 58260988 114 11957806345440390340 7164475 11 17904771325342185332 81228 2 17690853671246148152 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 430.16 5.98 4.21 1.96 2.28 5.3 0.2 -6.24 -4.29 0.09 -0.67 1.21 -0.42 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 943.502 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 231.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 16 8 17 5 7 14 23 24 6 4 2 12 10 9 15 13 25 11 22 1 20 18 21 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.2 18 0.08 19 -0.15 2 -0.28 20 -0.15 21 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 0.75 6 -0.14 7 -0.14 8 0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 1 donor 1 3 acceptor 5 2 4 8 17 18 rings 6 6 9 11 13 15 19 rings 6 7 10 12 14 16 20 rings 22 0 0 0 0 0 0 0 1 1