71353 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 46 8 7 6 6 6 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 6 11 3 7 8 4 5 24 6 25 26 9 10 27 28 29 30 31 32 33 34 13 35 14 36 12 17 15 18 16 37 16 38 19 21 39 20 40 22 41 20 42 43 23 44 23 45 46 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 3 2 4 5 24 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 46 -0.7959 2.1711 2.4977 1.1881 3.4601 0.4084 3.3831 1.1994 4.3883 3.3844 -1.8571 -3.0684 5.2734 4.2693 -4.1397 5.2138 -1.7044 -3.2399 -3.9683 -2.7578 -5.351 -4.4504 -5.504 2.9908 0.5427 1.4412 0.1786 0.9863 3.8893 3.1271 4.1165 0.1891 1.0972 1.4879 4.4403 2.6467 6.0081 4.2193 5.9018 -0.7729 -2.4365 -4.7784 -2.6391 -6.1879 -4.5702 -6.4461 -0.3059 1.8378 1.3809 1.0654 0.2089 -0.0926 2.2617 2.9265 0.0595 -0.6794 -0.8149 -0.1115 -1.0178 -1.7566 -0.6809 -1.9257 -2.0619 1.1445 -1.9367 -2.6215 0.0224 1.829 1.2691 2.2026 1.9385 0.7696 0.1148 -1.0201 3.0814 2.6266 1.4705 2.5778 3.3918 3.7194 0.76 -0.5959 -1.1501 -2.4675 -2.7654 -2.615 1.6106 -2.3936 -3.5932 -0.3961 2.7998 1.8026 1.1429 -1.0717 0.285 1.0326 0.2366 0.4126 -1.7675 -1.018 1.2499 -0.8197 0.4496 0.3472 1.2052 -0.8643 -0.3814 0.1481 -0.1574 0.9519 -0.9864 -0.8743 -0.4841 0.8399 0.1233 0.826 1.1791 2.0616 -0.6393 0.4693 -1.2426 -2.77 -1.9404 -0.7828 -2.0067 -0.3178 2.0779 -1.612 1.994 -1.684 0.114 -0.0722 1.5181 -1.5511 -1.345 -1.0395 1.3121 0.0364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000116B900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 12685091527499810825 11405975 8 18335985354149054675 116883 192 18335141947611663436 12107183 9 18338518512896199377 12616971 3 18334297582684245545 12633257 1 18334295361769364078 13177829 73 18271808956796606513 13224815 77 11743851265051373889 13583140 156 16988268880623340826 13692114 37 17183037173495810820 14251751 18 17917986217720050203 14347332 77 18129092493804264695 14787075 74 9150872976034610011 15183329 4 18411982433993223335 15420108 30 17476367097440646024 15788980 27 18413952788742092275 17349148 13 17775011171514429867 17492 89 18266179628686967207 17818456 19 18271248226808598704 17844677 252 18188496877605947795 1813 80 18040715836306199692 18186145 218 16805601520537560848 18335252 114 18261944181902168221 19141452 34 18341891870399399050 20511986 3 18271509975480241786 20626108 58 18339915022024216178 20715895 44 18200877258259484909 21315764 371 9871462153545267616 21781051 124 18339933718539413443 21859007 373 18118383086745123325 22393880 68 18056210295761830492 23402539 116 18059566975986147417 23559900 14 17846208982046016186 2838139 119 17532069645953673269 3004659 81 18412547604845656686 312423 11 18189340224214250291 338550 245 18413670231433954294 340366 18 18408044021891708039 404807 14 16478836259947301303 4214541 1 18273211993451791939 44062 13 18201720678088713783 5081480 168 17022629675769613094 5104073 3 18340771536917762035 5283173 99 17774719753799368289 543358 83 18261116300731911572 5486654 2 9655278346282311017 559249 180 18342734079300895499 57724786 102 17241055391225959421 633830 44 17749106733488292611 6442390 28 9439394740570277568 67856867 119 18269268144185852544 6913067 236 13470680417307191370 7399639 24 17179699562983362152 960060 61 18260838107215729726 9971528 1 18408601466208914512 9981440 41 17327173754719301304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.48 13.34 2.83 1.32 1.28 0.3 0.15 -2.25 -0.54 -0.23 1.16 -0.95 0.4 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 996.399 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 66 19 77 56 87 61 38 41 16 80 42 50 49 22 70 72 30 52 62 75 74 69 83 86 46 40 54 45 81 47 68 85 20 2 27 35 73 44 59 17 12 32 24 26 79 82 33 55 78 34 71 10 53 57 31 60 65 51 76 13 58 5 23 63 43 29 18 11 64 25 48 1 28 8 6 9 37 21 67 36 39 4 7 15 14 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 0.08 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.41 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.14 6 0.28 7 0.27 8 0.27 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 cation 6 11 12 15 17 19 20 rings 6 12 15 18 21 22 23 rings 6 5 9 10 13 14 16 rings 23 1 1 0 0 0 0 0 1 1