16202629 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 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 10 11 12 14 6 7 8 9 16 32 9 12 10 24 25 11 26 27 14 28 29 30 31 13 15 19 15 20 17 33 34 18 35 36 23 37 38 21 39 22 40 22 41 42 43 44 45 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 34 35 36 37 38 39 40 41 42 43 44 45 -2.8447 1.4073 1.1534 -1.0569 -1.1987 0.0289 -1.3852 -2.0797 -0.0351 -1.7788 -2.4423 1.3439 2.5752 1.2067 2.5091 -2.1434 -3.3038 -4.0999 3.821 3.6883 4.9939 4.9276 -5.2867 -0.5491 -2.2281 -2.9726 -1.7353 -0.9305 -2.1288 -3.2789 -1.5999 -1.1093 -1.646 -2.5502 -3.9702 -2.9237 -3.4613 -4.4678 3.8993 3.6633 5.959 5.841 -5.9711 -5.8437 -4.9563 -3.4557 -2.4127 2.9173 -1.3049 1.5854 -0.4806 -2.1049 -1.3119 0.864 -3.5108 -2.7524 -1.1877 -0.3832 1.6916 1.0063 1.5394 2.498 2.1416 -1.0239 1.7608 -0.2702 1.1206 3.0738 -2.1551 -1.6383 -0.7943 -0.7992 -4.0496 -4.0867 -2.7721 -3.2781 2.4993 1.829 0.5383 2.4802 3.5235 2.1973 1.1121 -2.1075 2.847 -0.7683 1.7071 3.0158 2.8004 4.1121 -0.1384 0.0404 -0.08 0.0703 0.0062 0.0252 1.2504 -0.9757 -0.0051 0.813 -1.3163 0.0108 -0.0407 -0.0549 -0.0725 1.0886 0.8353 -0.4226 -0.0575 -0.1213 -0.106 -0.1379 -0.6113 1.9574 1.7727 -0.611 -1.8814 0.3748 1.6754 -2.0218 -1.7818 -0.4331 2.0222 1.2395 1.7064 0.7464 -1.3111 -0.3488 -0.0333 -0.1469 -0.1189 -0.1757 0.241 -1.5129 -0.7175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F73B8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.1831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18268996551575059106 10688039 33 17972889330642473955 10967382 1 18266463096939388224 1100329 8 18192989318845246090 11045515 52 17909545400440608299 12236239 1 17702375148867939621 12788726 201 18338784732682207851 12969540 114 18116424856609498405 13052359 8 18410576184512446873 13140716 1 18197228159291980529 138480 1 17041201238711250547 14178342 30 18339068389528418952 14790565 3 18194684761211589181 14866123 147 18409729547352878554 15131766 46 16228052269630659124 15196674 1 18411420648714540820 16728300 4 16595322937230767658 16752209 62 18340766069709320866 16945 1 17979361077500065504 17138139 8 17843368914085276149 17357779 13 18194109953026900558 19427546 20 18264779920673179788 19591789 44 17978230461107254196 200 152 18055353797462611022 20028762 73 17839732669601427503 20197701 30 18337670798543377257 20602899 9 15697993016162405477 21033648 29 18337378336487377664 21041028 32 18122915497128692099 21236236 1 18411982503013399756 21307412 95 17842581564833324142 23227448 37 18411140237945493676 2334 1 18338803420195156048 23558518 356 18043253654850605208 23559900 14 18122334946620759944 25147074 1 18261106379615816674 266924 87 17905606953546928932 283562 15 18193836170199525322 3060560 45 18120654626412461141 335352 9 18266179436051073654 34934 24 18335700495012336824 350125 39 18266467679163435265 3759504 43 18261114037183932681 38695281 34 18194681463246047645 5104073 3 18411412943701448736 53917941 68 18337378392526758317 6438718 38 18131635594772523223 7164475 11 18194967567537977716 7832392 63 18411138022180153704 9709674 26 18343308063288758638 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 8.88 4.4 0.94 2.37 2.14 -0.04 -6.24 1.26 -5.68 -0.07 -0.77 0.32 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 949.274 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 11 4 5 7 2 16 9 12 3 6 8 10 13 14 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 0.28 11 0.28 12 0.47 13 0.09 14 0.47 15 0.09 16 0.37 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.4 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.87 6 0.11 7 0.37 8 0.37 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 1 4 7 8 10 11 rings 6 13 15 19 20 21 22 rings 6 6 9 12 13 14 15 rings 23 0 0 0 0 0 0 0 1 3