54678486 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 8 8 8 8 6 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 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 11 15 9 38 11 12 6 7 8 24 9 11 12 25 26 13 14 10 15 16 20 17 27 18 28 19 22 29 21 30 21 31 23 32 33 34 35 36 23 37 39 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 5 6 7 8 24 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 -2.0923 -0.1541 -0.1591 0.6107 1.4232 -0.0393 1.7167 2.2871 -0.7117 -2.1375 -0.7416 1.2339 2.637 2.7293 -2.7876 -2.8892 3.4295 3.5216 -4.1434 1.5196 3.8717 -4.2492 -4.8753 1.7359 1.2788 2.8024 2.2979 2.4825 -2.4484 3.7017 3.8664 -4.6268 2.5961 1.1728 0.9947 4.4886 -4.8186 -0.7723 -5.9308 0.509 -0.7316 1.4166 3.438 0.7209 0.3677 1.6964 -0.5301 -0.2905 -0.5914 0.8099 3.1173 -1.1866 -1.0205 -0.1811 -1.2746 -2.3337 -2.1675 -0.4282 4.1231 -2.8241 -1.5309 -1.1082 1.244 1.3755 1.7787 -0.8158 -0.5411 -1.6404 -2.8451 -2.5497 -0.0968 4.1708 5.1118 3.8344 -3.7171 -2.0651 -0.552 -1.3097 1.6549 -1.8406 2.438 0.3798 0.2667 0.3042 -0.8899 0.2139 -0.6595 -0.5108 1.5442 -0.631 1.3938 -1.0147 0.6478 -1.4766 1.3451 -1.0634 0.8685 -1.7159 0.1165 -1.2713 -0.0997 1.1795 -1.8411 -1.0344 2.3574 -1.9562 -2.3998 2.2637 -2.0198 1.7826 -1.8977 -1.4031 -2.6298 0.0785 -2.0268 -2.5678 0.0564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034253D600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18128233654389128048 12363563 72 18188485770657145738 12553582 1 18336270037577488282 12707595 3 18186237320659468986 12788726 201 17537993676326282688 13004483 165 18265324006882024594 13009979 54 17916606261928482378 13083527 12 18335685128104557696 13533116 47 18263084478428603627 13583140 156 18190759711433008019 13681431 1 18334573564297752660 13911987 19 17678486197665407750 14840074 17 18120349194646705424 15906896 17 17249213497342967208 17349148 13 17632856421904580567 17818456 19 17987810596637100441 1813 80 18412264995565251782 18915476 22 17898869086225107313 19765921 60 17693946592960069808 20361792 2 18335704880121237378 20559304 39 17703507813041564771 20626108 58 18341038662388020299 20671657 53 18334571317686790075 21304303 282 16745042340310075948 22112679 90 18197803019405965048 22149856 69 14419226913881391639 2255824 54 18337674242690326566 23419403 2 17627466589507976616 23559900 14 18339634659359690963 23598288 3 17467092756084019190 23598291 2 18269010737926079513 238 59 18044104672491739112 266924 78 17901700320103212641 394222 165 17983297315725773488 4409770 3 17687463460217600932 474 4 18047189944895404556 6786 2 17394748601627928188 7471813 234 18188495670915024070 7970288 3 18337674105131177571 81228 2 17975688394920061344 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.85 7.54 3.71 1.83 5.92 4.47 -0.37 -7.32 0.7 -4.52 1.22 0.18 0.22 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 2 46 38 14 28 33 41 15 16 37 45 22 35 36 42 11 34 17 40 26 44 39 10 30 9 1 24 21 23 18 7 20 32 6 31 29 8 12 43 27 25 3 13 5 4 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.23 10 0.03 11 0.71 12 0.45 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.06 21 -0.15 22 -0.15 23 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.57 5 0.28 6 -0.12 7 0.06 8 -0.14 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 donor 1 3 acceptor 1 4 acceptor 6 1 6 9 10 11 15 rings 6 10 15 16 19 22 23 rings 6 8 13 14 17 18 21 rings 23 1 0 1 0 0 0 0 1 9