13409348 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 9 8 8 8 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 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 13 6 10 15 29 15 6 7 8 9 15 19 20 11 21 12 22 13 14 12 23 24 16 17 25 18 26 18 27 28 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 2.4334 0.2867 -3.3208 -3.2618 -1.7247 -0.542 -2.1109 -2.5614 -0.1961 1.5804 -2.2154 -1.0329 2.6402 1.7806 -2.9478 3.9434 3.0838 4.1652 -1.2234 -2.6903 -3.487 0.7151 -2.8675 -0.7651 0.9494 4.7852 3.2567 5.1799 -3.8621 -0.4867 -0.4508 -2.9599 -1.3333 0.3875 0.5916 -0.9787 1.4663 1.8746 -0.3972 2.7491 2.9533 -0.4175 -0.326 -1.7415 -0.3649 -0.2733 -0.2927 -1.5773 -0.9009 1.3217 2.0518 3.5889 3.9518 -0.3198 -0.3801 -0.2193 -0.2522 -3.4546 2.2652 0.5432 -0.3846 1.1981 -0.4562 0.2547 -0.9186 -0.7424 0.6793 0.0539 -0.3177 0.3932 0.9429 -1.3132 0.0885 0.4483 -1.8076 -0.9269 -1.1518 -1.8471 -1.2933 1.2442 -0.5393 0.7262 -2.0117 1.1343 -2.8784 -1.3119 0.267 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00CC9C4400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 11724907045204392091 11640471 11 17750523866727816660 12173636 292 17978509737277676149 12363563 72 18267856358312792511 12553582 1 18336827614743132691 12714826 92 18408327691950037027 12788726 201 18260832575139467129 13296908 3 18131909356130225974 13538477 17 18188768336449736168 13583140 156 17844785046349266306 13764800 53 18270403767660996869 14115302 16 18042671837079108477 14787075 74 17900257808503628248 15279307 12 17970908856080282683 15669948 3 18261954046481495953 16752209 62 18335129882774163647 16945 1 18339640019157174837 17357779 13 18059275656928330237 17844478 74 17704356563156666782 1813 80 18198073658185560263 18186145 218 12396569694371487902 18222031 100 18129098003988777615 18534176 82 18200590285308183492 200 152 17385444353444186058 20097449 115 18267303312606254849 20645476 183 18117559514002013229 21452121 199 18192704777129711917 21639500 275 16009039401447278420 22802520 49 17773042960033434670 23402539 116 18409167723250152718 23419403 2 17758074418912509637 23493267 7 18269274560629070010 23557571 272 18273492356105988064 23559900 14 18200027319024095598 23598288 3 18187082802594368691 23598291 2 17459745917670665058 2748010 2 18199446917948884297 4921388 177 18270974422870020204 576247 118 18267877244769972547 5902787 121 18265890435706292491 6049 1 17846497024101652904 621550 5 17559980829548324858 633830 44 14332839478622592928 6442390 28 17697058945791523673 7615 1 17676200239438688000 77492 1 17749389218024923616 81228 2 18271523096536999537 88987 49 18266169548503698848 9709674 26 18057605361073934710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.55 6.76 2.66 1.42 4.3 0.63 0.17 -2.57 -0.65 -4.33 0.08 1.15 -0.21 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 746.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 47 63 69 32 71 34 64 78 49 35 13 57 19 41 60 33 73 38 44 25 50 74 21 65 17 31 12 11 30 26 27 3 75 77 67 53 46 70 24 9 8 40 55 4 39 37 45 22 54 52 62 18 76 36 68 51 66 59 10 20 61 14 42 23 58 43 72 5 6 56 7 28 2 29 16 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 0.08 11 -0.15 12 -0.15 13 0.19 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 2 -0.17 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.08 7 0.2 8 -0.15 9 -0.15 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 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 6 10 13 14 16 17 18 rings 6 5 6 8 9 11 12 rings 18 0 0 0 0 0 0 0 1 1