60196437 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 40 41 42 43 44 45 9 9 8 8 8 7 7 7 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 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 17 18 19 20 21 21 21 22 22 23 24 24 25 25 26 26 23 27 10 37 17 22 19 11 16 36 14 19 21 14 16 16 18 11 12 13 28 29 33 34 35 30 31 32 15 17 18 20 38 20 39 40 41 42 23 24 25 26 43 27 44 27 45 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 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 37 38 39 40 41 42 43 44 45 4.8918 6.5355 -6.6495 2.302 1.1261 -3.8933 -0.5687 -2.2499 -1.6956 -6.272 -4.9098 -6.2347 -7.3291 -0.955 0.0172 -2.546 1.3993 -0.4197 0.743 1.7441 -1.6126 3.3552 4.6621 3.1226 5.7364 4.1969 5.5039 -4.9898 -4.6356 -7.4074 -7.0959 -8.3217 -5.5894 -7.2318 -5.8874 -4.121 -7.5135 0.257 2.7634 -1.2108 -2.0443 -2.387 2.1123 6.7537 4.0164 0.2602 -1.7833 -1.1699 -0.2459 3.8869 -1.0144 2.3139 0.6265 -1.4928 -0.8884 -0.1785 -2.2021 0.0477 1.0137 0.1819 -0.6082 0.6346 -1.0668 2.7791 1.8534 3.1613 -0.628 -0.3664 -1.28 -0.7565 -1.6698 -1.4081 0.7345 0.1157 0.9702 0.3134 -0.4166 -2.9454 -2.656 -2.0456 -1.9215 -1.6161 -1.7923 2.2178 4.1288 2.6658 3.336 -1.5018 -0.5528 -2.1793 2.0591 -1.8813 1.0525 1.2685 -0.6828 0.2805 -0.3904 -0.0492 0.9393 -0.2977 -0.2771 -1.0833 -0.892 0.0635 0.61 0.3965 0.7148 1.0318 -0.3064 0.2861 -0.9586 0.4857 0.8973 -0.7254 0.0976 -1.5252 -1.1136 0.3268 -1.2981 -0.3052 -1.9283 -0.8691 -0.6038 -1.1251 -2.1098 0.6703 1.036 1.4729 0.3603 -1.2721 -1.834 -0.205 -1.058 0.4179 -2.4671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396865500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 18267314144999962425 11386260 185 18263065765419756173 11719270 70 11455895767276260521 12166972 35 18272933860329033073 12236239 1 15554446305831997203 12623949 98 17274273751178857286 12741549 16 17846205632488938936 12788726 201 17968377844911543504 12895836 83 14201402715797238291 13009979 54 18271818929948330801 13533116 47 17489587891751389202 13540713 4 17679874983534728643 13583140 156 15697712597752911129 13673619 4 17917717860121639546 13685833 64 18060702783934317767 13757389 114 17978524035044924196 13782708 43 18059573525779963182 14294032 229 17679583333670692037 14347332 77 18192149287919917330 14739800 52 11386634256903511167 14790565 3 17329147970849626664 15081414 286 18116715308527144077 15131766 46 15408894141994869568 15183329 4 17095525080599053191 15475509 8 18338805515928213049 15849732 13 18131627907182009679 16728300 4 13613134157962868678 16994733 274 13984662581151340727 17492 89 18050287274205725263 1813 80 18410857659162220292 18222031 100 18411419514025373970 19141452 34 17988638635961049135 19784866 240 17918281952125119347 20554085 129 8646488466532841037 20567600 254 9655578495971730451 21267235 1 18335704958026540019 21279426 13 18260539035953556565 21285901 2 18412266095050350134 21307412 95 18339655485377177671 21641784 216 17458628856716769629 23557571 272 18339079294640209336 23559900 14 18337951319931587233 23569943 247 18127416644299017387 24771293 8 18341604966594985576 24771750 20 17680447824460313485 249057 3 18410851089059801703 2838139 119 12901549065576502719 3004659 81 18040719177479370308 335352 9 18261386772313639727 338550 245 17916298519090656287 340366 18 18339079414525039775 4340502 62 15123795110518384733 437815 12 18341895195178911253 465052 167 16343705439205854670 5207 123 18413390942943178701 5718773 13 18129101122351728182 59755656 215 18335415743128956211 7237137 82 17749946661883435389 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.57 16.62 2.96 1.34 14.96 3.34 0.04 -13.16 4.29 -0.15 1.29 -1.37 -0.43 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 91 33 105 75 79 74 95 66 123 108 17 113 38 115 78 114 86 31 67 127 44 64 118 63 120 119 54 124 62 97 116 68 88 22 89 81 107 5 109 53 104 36 73 117 24 111 47 85 65 84 12 90 41 106 34 58 76 99 102 46 93 71 112 94 96 39 27 83 26 122 48 52 121 92 72 70 103 126 98 30 40 59 25 28 35 29 20 82 60 10 55 19 50 80 49 87 61 37 56 16 32 11 18 43 100 13 101 110 77 7 14 42 9 15 51 4 3 45 8 21 2 6 125 69 23 57 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.19 10 0.28 11 0.37 14 0.43 15 0.03 16 0.72 17 0.05 18 0.16 19 0.62 2 -0.19 20 -0.14 21 0.3 22 0.08 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.68 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.16 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.87 7 -0.48 8 -0.62 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 10 12 13 hydrophobe 4 6 8 9 16 cation 6 22 23 24 25 26 27 rings 6 7 14 15 17 19 20 rings 6 8 9 14 15 16 18 rings 27 0 0 0 0 0 0 0 1 5