247955 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 8 8 8 8 7 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 10 13 11 29 12 30 14 31 10 15 16 15 20 19 20 19 33 34 21 11 22 12 23 13 24 14 25 26 27 17 18 28 18 19 21 32 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 10 1 5 11 22 3 1 11 2 10 12 23 3 1 12 3 11 13 24 3 1 13 1 12 14 25 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 1.8847 2.0048 3.8972 4.5281 -0.1734 -0.1989 -2.4465 -4.4018 -4.5791 1.2718 1.9332 3.3056 2.9759 4.1393 -0.8103 -1.1109 -2.1789 -2.3604 -3.0017 -1.098 -3.5803 1.4476 1.4305 3.967 2.6349 4.9942 3.8364 -0.8103 1.0939 3.3136 5.2699 -0.6844 -4.963 -4.8501 0.438 1.104 -1.1381 1.1523 0.751 -1.6604 -2.5888 -1.23 2.511 0.9574 0.2599 -0.0562 -0.4162 -0.2112 -0.4632 1.7546 -0.2308 1.1758 -1.3549 -2.664 1.9099 2.0397 -0.657 0.8121 -1.4557 -0.8357 -0.4424 2.7942 1.3407 -1.9115 1.2556 -3.6667 -2.0704 -0.3258 1.0935 -2.4217 -1.4247 1.6251 -0.0324 0.0018 0.1189 0.1911 0.1494 -0.1025 -1.2858 -0.7306 0.7093 1.663 0.0139 -0.0023 0.0743 0.0638 0.1277 0.0572 0.1109 -0.1258 -1.6071 -0.8219 0.7889 1.3868 2.6892 -0.0307 -2.6665 -1.344 2.2453 0.0516 0.2294 0.2004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003C89300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.3798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.405 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18186517700725149595 10319926 262 18269814503197074754 1100329 8 16615620943622389640 11132069 177 18410012100682469081 11582403 64 16763606576264555256 11725454 13 17416094245032968721 12236239 1 17749107803256889376 12403259 415 18131358496261784033 12507560 40 18202279217315813544 12553582 1 18050861201573042999 12633257 1 18266716057749794152 12788726 201 18117852211680789107 13134695 92 15430301582359333798 13140716 1 18410011057248568201 13544592 145 18128822949855733766 13965767 371 17827067420667122232 14115302 16 18338246963673468188 14178342 30 18334003991446641458 15219456 202 17847059986976860256 15375358 24 17988636389592634112 16752209 62 18409454704185142935 16945 1 18339086007426107999 17980427 23 18335691789235317820 1813 80 16951117367028312954 19049666 15 17917437471376100410 20510252 161 18273215309250953769 20600515 1 18341604885138741416 20645476 183 17968111810331809351 22112679 90 17894343393618333988 22182313 1 18268448845278378879 23184049 29 18194116541211066865 232386 152 18263357152494663098 23402539 116 18270101527029028871 23419403 2 14042886218973642263 23526113 38 17489014964256811824 23557571 272 18343588472997535120 23559900 14 18271531905931369500 23598291 2 17531250538995718996 2748010 2 18267038158822053063 312423 11 17676779763280443085 4340502 62 18268994181623835617 495365 180 17345740885754952946 5104073 3 18409720747222748488 58807428 26 18263079920977413395 633830 44 17916296143767876109 7615 1 17894912987611914324 77492 1 17676490566158275532 81228 2 18265895942149524883 9709674 26 18273210928331622310 9862522 239 17823966841253728613 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.79 8.28 2.45 1.32 1.49 0.74 0.35 -1.62 -1.83 -3.19 -0.04 2.24 -0.3 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 836.872 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 104 114 81 67 10 58 66 116 82 14 99 69 42 115 123 85 32 4 113 60 8 112 64 40 79 13 117 84 94 20 5 59 55 46 71 49 91 27 16 76 95 121 90 39 7 101 26 124 36 34 97 38 110 54 68 78 18 93 102 118 9 88 61 51 17 89 83 63 107 62 87 103 98 108 72 119 35 56 45 28 48 43 125 11 106 29 24 19 80 15 37 109 6 73 12 23 44 53 65 1 30 92 57 111 41 105 120 74 52 50 21 96 3 33 77 86 47 100 31 25 75 122 70 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 14 0.28 15 0.11 16 -0.3 18 0.02 19 0.41 2 -0.68 20 0.47 21 0.54 28 0.15 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.62 8 -0.9 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 1 9 acceptor 3 5 6 15 cation 3 6 7 20 cation 5 1 10 11 12 13 rings 5 5 15 16 17 18 rings 6 6 7 15 17 19 20 rings 21 4 0 4 0 0 0 0 1 4