10752043 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 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 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 16 16 10 15 17 33 15 5 6 18 19 7 20 21 8 22 23 9 11 12 24 25 10 13 14 15 26 27 28 29 16 30 17 31 17 32 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 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 2.2388 3.9449 1.436 -2.6114 -1.6579 -4.0108 -0.3095 -4.9358 0.7639 2.0073 -0.0609 -6.3383 0.6147 3.0803 1.2454 1.6812 2.912 -2.1925 -2.6983 -2.1158 -1.5834 -3.9393 -4.4347 -4.53 -4.9901 -0.8325 -6.9819 -6.3245 -6.7851 -0.3248 4.0355 1.5346 3.65 1.6575 -2.7979 3.7987 0.0066 0.3417 -0.3932 0.8042 -0.6896 -0.174 0.2857 2.1025 -1.0466 -1.5528 -0.5758 2.603 -2.4289 -1.9411 -0.8105 0.8731 1.1461 -0.4932 -1.2766 0.4173 -1.5185 0.1841 2.8512 -1.2562 -1.9353 -0.2229 -1.9876 -0.1851 -3.4937 -3.7044 0.3542 0.3819 0.346 0.146 -0.9991 -0.3326 -0.53 0.8484 -0.3075 0.129 -0.3074 0.3818 -0.5088 0.3641 0.1528 -0.2773 0.1586 0.7468 0.8145 -1.5929 -1.7044 -0.9784 -0.9377 1.4399 1.5082 -0.4598 1.2418 -0.2572 -0.1842 -0.8366 0.7036 -0.4398 0.1886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4102B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266741286050248846 108231 29 18335136440988706226 10967382 1 18411692214779479196 114674 6 18186801391963507979 12107183 9 18197789795813487137 12553582 1 18341886355783087510 12824470 246 17316191437739007978 13140716 1 17979908634037945296 13533116 47 18337678615811039811 13911852 28 18266455404521780879 13955234 65 18339363097098791705 14252887 29 18114184185456626593 14787075 74 18186804677739861922 14790565 3 17976544132657446740 15475509 84 17988086573966183689 16945 1 18267847527933729084 18785283 64 18189895499003461596 19591789 44 17904485452276804460 20028762 73 18201715172257814431 20645477 70 18334566993313982663 20871998 22 18338795619922662372 21041028 32 18342173306679407397 21197605 99 17904772424997290507 221490 88 18335979779318330269 2255824 54 18341334508198540445 2748010 2 18124850410218748212 31174 14 18408317813309154029 3286 77 18334297548303317263 33824 294 18337673139057635737 3421961 26 18410011044136111235 458136 41 18191871347073427077 5104073 3 18268421339437176544 54173680 148 17690840060616066878 57672749 33 18342172275966299880 58807428 26 17981302784907189624 6443956 14 18337393747187737821 7364860 26 18339643442150943381 77188 2 18338517435128686508 81228 2 17619899570344928308 8272917 22 18341056319335982789 9709674 26 18189057646122275043 9999458 23 18266465497351749844 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 8.87 3.33 0.8 17.89 1.95 0.05 -6.2 -2.43 -4.28 -0.34 0.3 -0.02 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 696.585 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 18 11 6 3 5 20 12 19 2 4 10 8 17 15 13 16 14 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 0.08 11 -0.14 13 -0.15 14 -0.15 15 0.71 16 -0.15 17 0.08 2 -0.53 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.45 5 0.14 7 -0.17 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 12 hydrophobe 1 2 donor 1 3 acceptor 4 4 5 6 8 hydrophobe 6 1 7 9 10 11 15 rings 6 9 10 13 14 16 17 rings 17 0 0 0 0 0 0 0 1 3