25922 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 8 8 8 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 6 7 15 4 30 15 29 9 10 11 8 16 17 12 13 14 18 19 15 20 21 12 22 13 23 24 25 26 27 28 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 2.8315 -3.6591 -5.2507 -4.2728 -1.0865 3.7207 1.5468 5.1334 -2.4939 -0.5053 -0.3513 0.8113 0.9654 6.1367 -3.526 3.4631 3.6724 5.1598 5.4179 -2.5962 -2.7407 -1.0679 -0.7963 1.2589 1.493 5.8945 7.1432 6.1517 -4.2722 -4.7614 0.4795 0.9532 -1.2312 -1.0475 0.2836 -0.5494 0.4148 0.0117 0.2135 1.521 -0.8882 1.5865 -0.8226 -1.0271 0.1022 -0.9083 -1.3841 0.8811 0.3847 -0.619 1.1121 2.4412 -1.8584 2.5533 -1.7595 -1.3818 -0.598 -1.8895 -1.7037 -1.7934 0.6921 0.8366 0.8462 -0.1404 -0.6643 0.2602 0.2474 0.2076 -1.1518 -0.3875 -0.4853 0.0683 -0.0294 -0.2604 -0.0393 -0.745 0.9692 -0.4603 1.1987 -1.8596 -1.7323 -0.5212 -0.6902 0.2825 0.1231 -1.2673 -0.2849 0.4136 -0.9127 1.4705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000654200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.2573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 9006763307440005406 117890 112 11167940264789331490 12032990 46 18409163307643905604 12119455 92 11815894552785490400 12251169 10 18342738550751759967 12714333 28 8214146248190453795 13214271 11 18341608183947164877 13288520 33 18260267451832496823 13675066 3 17775280569027442272 13740256 8 18261395580484500690 13760787 19 17096074788814755677 13862211 1 18411128143676550510 14123238 8 16588024602499452734 14251718 22 17385443224368810750 14252887 29 18202568362903960238 14350574 20 18408322186144900500 19026448 5 15769197470961106564 200 152 13767926814555312148 20871999 31 15719661113781649911 21029758 27 18334292063472195188 21256008 23 18341890796736728753 21267235 1 18410017649484868294 2297311 6 18340493283715194444 23402539 116 9007055751610300378 23557571 272 16515958168796344726 23559900 14 7925631137988994808 351380 180 8142082066210803078 4463277 17 18410573985536865388 5104073 3 18270390569843402810 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.1 11.41 1.36 0.86 7.05 0.22 -0.06 -4.87 1.62 -0.42 0.04 -0.48 0.01 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 577.474 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 24 16 15 9 22 25 18 3 14 10 7 20 4 11 13 6 2 17 26 12 8 5 23 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.57 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 29 0.37 3 -0.44 30 0.4 4 -0.39 5 -0.14 6 0.28 7 0.08 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 4 donor 6 5 7 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 3