654089 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 8 8 8 7 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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 14 14 15 16 16 17 13 29 13 15 30 7 11 24 6 7 8 18 9 10 19 13 20 12 21 22 11 14 12 23 15 25 16 26 17 17 27 28 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 5 6 7 8 18 3 1 6 5 9 10 19 3 1 7 4 5 13 20 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 -3.7433 -2.7445 1.9912 -0.2949 -1.4474 -0.098 -1.4105 -1.7935 1.1122 -0.1763 0.9604 -1.0967 -2.6749 2.4032 2.1047 3.5289 3.3793 -2.2117 -0.0827 -1.3046 -1.4174 -2.8751 0.4536 -0.352 -1.2963 2.5384 4.5202 4.2585 -4.5837 1.099 -0.7625 -2.1571 -2.6973 -1.2418 0.8863 1.5756 -0.618 1.3166 0.7063 2.7772 -0.6454 2.6316 -1.2759 1.2512 -1.3948 0.4841 -0.8361 1.332 1.8762 -0.8148 0.6266 1.4279 3.6498 -2.2408 3.3618 2.2843 0.9192 -1.4288 -1.1813 -2.8582 -0.8569 0.6444 0.6494 0.0295 -0.3978 -0.7157 -0.6518 1.0415 -0.4318 0.1872 -0.0613 1.1459 -0.1994 -0.5458 0.2555 -0.2512 0.1584 -1.0547 -1.7703 -1.7269 1.8036 1.1659 0.0843 0.1801 1.9164 -0.857 -0.3351 0.3956 -0.5734 0.9938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009FB0900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.1442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18271534125717415077 108231 29 18122630710557733242 10967382 1 18049725418940579822 12202030 40 14925372702494978184 12251169 10 18122910824214524864 12506688 2 18191592054150910755 13132413 78 18342183288737388617 13140716 1 18339081484308386066 13172582 1 17617941331566542944 13538477 17 18340212869073465028 14178342 30 18193826051741587026 14617773 55 18343019943607146697 14787075 74 17837486715354237444 15001771 113 18409167692626199157 15076042 46 18199467658134589932 15309172 13 17546734750669963072 15375462 189 18338525252063649699 15442244 35 18050003294877614938 15490181 8 17696475083167122917 15906896 17 17843395181514680669 16945 1 18190742123035606725 200 152 18411691101850381647 20510252 161 18343301483388305064 20871998 184 18060419075495239037 21069387 34 15575261117771223136 21267235 1 18409738369215528903 21296965 67 18271242832577321693 21501502 16 18267023856311795470 21524375 3 17337584553744443297 21731228 192 17623019988460130833 22112679 90 18058188239728362913 22445834 79 18191594042804931048 2334 1 18410576192801623166 23388829 49 18411142454164507500 23402539 116 18201711903401560198 23419403 2 15812464258335881908 23559900 14 18339630158476343432 23566358 27 18192454995038464318 2748010 2 18411974788909297028 3312278 4 18408604781343210415 34934 24 18199459033919329079 394222 165 17170388774524809872 427121 178 16339243488055650481 5493415 88 18193274324205471771 568465 68 17829340420449540587 6992083 37 17831861248751649418 7364860 26 17838333339111971789 74978 22 18050567340057804574 81228 2 18268998600453794441 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 327.26 5.01 2.91 0.93 1.07 0.53 0.08 -2.27 -0.21 -0.83 0.77 -0.31 0.2 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 722.986 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.65 10 -0.29 11 0.1 12 -0.29 13 0.66 14 -0.15 15 0.08 16 -0.15 17 -0.15 2 -0.57 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.53 30 0.45 4 -0.87 6 0.28 7 0.43 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 3 1 2 13 anion 5 5 6 8 10 12 rings 6 4 5 6 7 9 11 rings 6 9 11 14 15 16 17 rings 17 3 0 3 0 0 0 0 1 9