25110544 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 16 9 9 9 8 8 7 7 7 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 2 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 12 13 14 16 16 17 17 18 19 20 20 21 23 23 24 24 15 21 22 22 22 18 35 25 36 10 15 28 13 15 26 14 16 13 18 20 14 17 22 21 27 19 29 19 26 23 30 24 31 32 25 33 25 34 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 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 1.4764 -5.6584 -6.055 -6.0521 3.1273 6.9773 -0.728 1.4502 -5.1488 -1.6539 3.8468 -3.9384 2.7709 -3.023 0.6798 -1.2002 -3.4846 3.996 -2.1155 4.7498 2.9839 -5.3982 5.0482 5.802 5.9512 -4.4037 -3.3677 -1.1834 -0.1525 -1.7459 4.6496 3.9163 5.1719 6.4981 3.3932 7.5022 3.4401 1.6935 -0.1978 -0.0855 -0.7519 -2.3983 1.8825 0.8591 -3.2675 0.8197 0.3169 0.034 1.2637 1.0852 1.9223 -0.4971 -1.2829 -0.6625 -1.5485 0.384 2.6243 0.3561 -1.5747 -0.5283 -1.5076 -2.3788 2.1148 2.7914 -0.767 -2.5698 1.1355 3.1717 -2.3416 -0.4664 -1.4913 -2.2059 -0.1031 -0.0674 -1.0521 1.1195 -1.9402 0.3243 -0.0376 0.0379 0.207 0.0129 0.0891 0.0372 0.0276 -0.0127 -0.0274 0.0883 0.1126 -0.8929 0.1382 1.1501 -0.0459 0.0077 -0.814 1.229 0.247 0.1647 -0.0716 -0.0911 0.111 0.1967 1.93 -0.0706 -1.5747 2.0613 -2.5134 1.1203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F281000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.0092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10591671 39 10519693522993693680 10670039 82 10231765513267685994 10721379 63 18042707146496685028 11405975 8 18339928216095171153 11963148 33 17547852314272891335 12107183 9 18340214003298415457 12166972 35 17749393650758299150 13073987 5 18267586995333617761 13402501 40 18413108334195783334 13685833 64 18408324371829755528 13782708 43 18114467880973932955 14211702 104 18191588751527055123 14251751 18 18411701014703504850 14251752 14 17385999529496109509 14347332 77 18197216056781249207 14420673 8 18408605833832036387 14856354 85 15719686390081041641 14866123 147 18196658397763560041 15183329 4 18334010584089331395 15196674 1 18337954609739528473 15352361 1 18411138022338266288 15419008 42 18057042411415731029 15510800 12 17987524719588138214 15575132 122 10665222670728532379 17492 89 18193840564214851995 17844677 252 18337397153265433315 17857418 61 18411699889474716796 1979834 28 17489598861240437486 20403669 9 18412829058231337060 20567600 70 18409447025173683218 20832881 197 18334297560866660888 21267235 1 18335425646763969104 21279426 13 18334570261588812183 21859007 373 18115567271905314045 23522609 53 18046099079111200797 23559900 14 18339073895259975177 3004659 81 18113902646145031804 335352 9 18409729543558778837 3383291 50 18409166632397713795 3421961 26 18340767135062151200 3680242 22 18335987467272906082 4073 2 18042689583905152832 44062 13 18335420184045492887 463206 1 18187364333421946738 465052 167 18413392038502756564 50009960 94 17900515051275479354 5104073 3 18270687596633168953 5207 123 18411700980523192556 559249 180 18410853231673196377 59755656 215 18262232218565305847 6138700 20 18336264544113557907 7970288 3 18336825291403189474 9709674 26 18191590963302713371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.41 17.06 3.17 0.96 2.38 0.61 0.13 -10.73 -1.81 -0.43 0.03 -0.87 -0.2 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1069.032 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 19 44 37 30 11 23 64 72 62 22 13 20 4 65 45 68 10 17 8 51 35 26 39 28 24 34 57 12 18 1 41 32 74 21 52 69 16 25 59 53 7 73 38 46 27 48 33 61 36 56 71 14 29 49 15 63 47 58 75 9 54 40 55 5 50 66 67 31 76 70 3 43 6 42 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.1 11 0.05 12 -0.14 13 0.17 14 -0.15 15 0.46 16 -0.15 17 0.07 18 0.08 19 -0.15 2 -0.34 20 -0.15 21 -0.11 22 1.16 23 -0.15 24 -0.15 25 0.08 26 0.48 27 0.15 28 0.4 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 4 -0.34 5 -0.53 6 -0.53 7 -0.58 8 -0.57 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 donor 1 6 donor 1 7 donor 1 9 acceptor 3 7 8 15 cation 5 1 8 13 15 21 rings 6 10 12 14 16 17 19 rings 6 11 18 20 23 24 25 rings 26 0 0 0 0 0 0 0 1 18