6438704 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 8 8 8 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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 7 32 17 18 17 5 6 7 8 19 20 9 21 11 10 22 12 13 14 15 12 23 24 16 25 26 27 28 29 30 31 17 33 34 35 36 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 9 25 16 33 17 2 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 -2.8403 5.6116 4.6282 -1.5134 -2.7159 -0.2895 -1.6398 -3.4529 0.8322 -4.7282 -0.5181 0.7179 2.1204 -5.4078 -5.603 3.321 4.5672 6.9104 -2.3774 -3.3364 -0.2068 -2.8723 -0.5943 1.5585 2.0816 -4.7388 -6.2844 -5.7306 -5.0808 -6.145 -6.3438 -2.7263 3.4283 7.0106 7.084 7.6538 -2.1869 -0.2449 1.8274 -0.2764 0.4166 0.3768 -1.543 1.2459 -0.2505 1.1097 -2.1702 -1.5239 0.4245 1.9764 0.0286 -0.1826 0.6156 0.357 1.0972 -0.3071 1.3704 2.0558 -3.1602 -2.0424 1.503 2.7591 2.4654 1.3766 -0.7591 -0.4764 0.4712 -3.0543 -1.2554 1.0618 0.8592 -0.4356 0.0085 0.1678 -0.1076 -0.569 -1.1595 -0.59 -0.0177 -0.1459 -0.0477 0.2651 0.5245 0.5095 -0.0613 1.2869 -0.312 0.0683 0.0272 0.1528 -1.9535 -1.693 -1.0248 0.2953 0.9664 0.9613 -0.1999 1.6596 0.8502 2.1439 -0.8541 0.4962 -0.9863 0.4334 0.1831 0.9837 -0.8037 0.2732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00623F3000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.6662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18335423452520808359 106641 1 17967822660897445961 11045977 3 14779557810918512405 11405975 8 18335696187508259680 12390115 104 18339094755978857043 12596602 18 14129059205955526284 12644460 14 17895749591427784018 13533116 47 18130221542006368634 13631057 29 18341606071451288391 13914758 101 16271655473404163322 14251752 14 15984824783601284644 14251764 18 18333725836917233946 15209294 21 18408604764558947563 15501527 16 18334293180332126676 18222031 100 9367339310762915100 200 152 10159696893621063949 20281389 69 18260261950074738996 204376 136 18334294249768375319 20621476 66 18411141333631899208 20645477 56 18187078451517990102 20645477 70 17131559332405740686 21033648 29 17916571177063309032 21236236 1 18336826493793416215 21756936 100 18201433658519798093 22224240 67 18187369814216369353 23198884 109 17275105020286199557 23402539 116 18343295994008423406 23536379 177 17274821329011340972 23559900 14 18412258468122011240 25147074 1 18263905722734755307 2838139 119 17917989473231518289 2916195 48 18201433683820369969 293599 30 18412263913075023073 3009799 131 12391508659423072809 347723 3 14333408947856379735 3545911 37 18408884032027891740 4214541 1 18335418010950238238 474229 33 18333449842044505815 5104073 3 18115300211334039000 59682541 35 18262526991799541035 59755656 520 18408601457054763359 9996256 80 18410571794982368007 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 14.39 1.95 0.86 12.96 0.64 -0.02 -7.97 -1.94 -1.51 -0.45 -0.81 -0.16 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 721.724 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 95 89 101 93 69 98 109 19 33 53 47 10 91 97 61 73 96 70 79 103 63 51 87 66 57 88 5 18 100 38 36 104 34 41 83 94 84 44 110 40 108 42 7 82 80 92 48 58 59 45 86 90 60 20 14 68 99 17 107 12 22 15 25 46 11 30 54 85 3 31 6 9 4 102 106 56 75 64 105 50 49 76 26 8 32 43 72 52 37 35 23 24 28 21 78 65 16 74 39 77 62 55 29 67 71 27 2 13 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 10 -0.28 11 -0.15 12 -0.15 13 -0.18 14 0.14 15 0.14 16 -0.14 17 0.71 18 0.28 2 -0.43 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.57 32 0.45 33 0.15 4 -0.14 5 0.28 6 -0.15 7 0.08 8 -0.29 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 3 acceptor 3 10 14 15 hydrophobe 6 4 6 7 9 11 12 rings 18 0 0 0 1 1 0 0 1 3