176888 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 8 8 7 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 12 19 12 7 9 13 5 6 10 12 7 11 21 8 22 23 24 25 9 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 20 41 42 43 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 5 6 10 12 3 1 5 4 7 11 21 3 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 0.3246 -0.9632 -3.1622 -0.0857 -0.8496 -0.5952 -2.3741 -1.9158 -3.0587 1.4277 -0.2419 -0.3093 -4.5702 2.2775 1.9086 3.6385 3.2697 4.1346 0.1954 0.9493 -0.7275 0.1492 -0.7163 -2.6067 -2.7214 -2.2567 -1.7274 -3.9709 -3.0065 -0.2142 0.7706 -0.829 -4.9967 -5.1729 -4.6776 1.9226 1.2761 4.3115 3.6556 5.1938 0.6114 -0.8641 0.8712 0.5561 2.0072 2.0256 1.16 -1.0398 -0.2905 -1.4483 -0.141 -1.257 0.5905 0.3551 -0.6217 -1.7836 1.0318 -1.3617 -0.163 -1.371 -0.4607 -1.6685 -1.2132 3.3368 4.3201 -2.3591 0.3761 -1.1392 -0.5043 -2.2027 0.3149 1.6709 0.651 1.051 -0.9227 -2.187 -2.5645 -0.727 -1.2444 -2.4096 0.4109 -1.7774 -0.11 -2.2613 -1.4472 3.344 3.6134 5.3353 4.3099 4.045 0.0545 -1.6569 0.3594 0.0729 -0.6673 1.5357 -0.8674 1.7833 0.8027 0.1499 -2.0487 -0.6307 0.0899 -0.846 1.2137 -0.7768 1.2828 0.2875 -0.5042 0.3657 -0.0612 2.1589 1.9794 -1.6295 -1.31 2.7909 1.8302 1.3403 -0.0428 -2.7214 -1.9568 -2.5465 -0.6956 0.9978 -0.2128 -1.6964 1.9942 -1.5538 2.107 0.34 -1.5178 -0.5434 -0.0331 1.3877 0.4295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B2F800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.7464 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 10756046 70 18058725961064766271 10948715 1 11672066341613375747 10989021 7 18411419548380006304 11578080 2 18196909202067618937 121448 382 10737581521893037428 12553582 1 18410000053225779582 12788726 201 18044372729900920706 13134695 92 18334017220061938077 13140716 1 18338227151105486568 14178342 30 17844550832970946243 14181834 199 18267315415692427877 14787075 74 18114753741011739828 14817 1 17395048372885601529 14955137 171 17837538211700535969 15906896 17 17828767231352276480 16945 1 18264480853320266839 17876694 64 17987817257846319257 17980427 23 18060143133074903833 1813 80 18343021103143016847 18222031 100 18342453755396447807 19010151 120 18408609149377925363 19765921 60 17405430382618891425 19868273 325 18409729526099055100 200 152 17749105561120950490 20600515 1 18059861692125284446 21296965 67 18408600357489900693 21330990 113 17773612519799463510 21452121 71 18188217614421460251 22112679 90 18341625805918275308 22344851 341 17690563404228808311 23419403 2 16405558542745337015 23526113 38 16588022450414993011 23557571 272 18338514132625532682 23559900 14 16845023320709959886 23598288 3 18047453553140252166 3091708 16 9643016584209478280 3286 77 18041560342740684659 394222 165 17910688883790060849 465052 167 18339088197997228583 474 4 18050565450309572464 6442390 28 17262172323865740161 6992083 37 18272942617244934147 7364860 26 18125163981000725993 81228 2 17900843555753268192 90316 7 18339361838414813360 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 5.91 3.29 1.59 0.25 5.62 0.04 -4.3 -1.13 -0.79 0.33 0.12 -0.42 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 816.382 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 20 44 6 35 59 26 46 52 25 22 4 14 15 23 21 61 34 38 54 42 56 49 29 30 33 5 2 11 32 27 8 37 28 47 24 19 10 39 31 16 53 62 17 36 12 3 40 48 51 45 18 13 41 9 50 58 43 55 60 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 -0.14 12 0.66 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.57 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 0.2 40 0.15 7 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 6 10 14 15 16 17 18 rings 7 3 4 5 6 7 8 9 rings 20 2 0 2 0 0 0 0 1 1