1194517 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 35 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 12 13 15 16 16 17 18 19 19 19 20 20 20 21 21 21 15 11 14 7 20 9 21 14 8 10 14 8 9 22 13 13 23 15 16 17 18 19 24 17 18 25 26 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 2.1658 0.985 -3.6414 -5.2243 0.9412 -1.0943 -3.0742 -1.6871 -3.8686 -1.8887 2.3806 5.1324 -3.2759 0.352 3.0583 3.0276 4.4513 4.4206 6.6217 -3.9933 -5.7888 -1.0886 -1.4429 -3.8888 2.4746 5.0121 4.9395 6.9984 7.0488 6.9821 -4.7272 -3.1035 -4.4385 -5.4157 -5.5596 -6.8742 2.3874 0.0371 1.6951 -0.4097 -1.2837 -0.5983 0.5925 0.5253 -0.4641 -1.655 0.012 -0.0963 -1.5878 -0.6689 0.9821 -1.0112 0.9277 -1.0658 -0.155 2.7637 -0.9272 1.3657 -2.539 -2.4145 -1.7656 1.6819 -1.8675 0.2239 0.4454 -1.1845 2.4294 3.1555 3.5641 -0.3759 -1.9926 -0.8061 -1.2047 0.4739 0.8596 -0.0286 -1.4469 -0.4113 0.2953 0.1647 -0.1498 -0.8565 0.4064 0.3117 -0.7255 -0.5468 -0.2984 1.0663 -0.3465 1.018 0.2614 -0.017 1.1748 0.508 -1.3049 -1.0747 1.6174 -0.8941 1.5368 -0.6948 1.0707 0.3618 -0.7571 -0.5202 0.5801 2.0437 1.2785 1.1236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00123A1500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 86.7749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18333450958815072154 10366900 7 16443062802854295784 11045977 3 17386291003446705763 11552529 35 17823426078737524283 12107183 9 17831572076861391530 12166972 35 18413110588948339848 12236239 1 18410572877841186288 12390115 104 17631749162261375785 12403259 415 17632285779073888640 12507557 5 18334570248430006525 12596602 18 17894351098784219723 12616971 3 18337673130356990167 12670546 56 18410565219466247340 12916748 109 18413113869996872290 13167823 11 18407755941329382882 13533116 47 17967248702489365939 13540713 4 17983875393440338863 13583140 156 17822004299018449503 14294032 229 17988640741296994101 14341114 176 18260833734242663970 14739800 52 17984979560523318904 14849402 71 18116155653008954132 15042514 8 18127971013318737759 15788980 27 18413669110710759738 15880784 105 16370732577551443651 1601671 61 18341892962054399748 17844677 252 18333737930764599505 1813 80 17531534179084424622 200 152 15502372340208513275 20612939 158 17822012055856240324 20645477 56 17846778507763340999 20715895 44 17978508633798472529 21033648 29 17059757975879282618 21065198 48 18261387806530482674 21133410 38 17261020032129500189 21267235 1 18335144193831735450 23402539 116 18202556289381444309 23557571 272 17775293750250548565 23559900 14 17895753014342411440 345986 75 18042103402959145120 34797466 226 17489034863784786092 350125 39 18411981381921713289 3545911 37 17917713495912854750 4214541 1 18412542102401843280 474 4 17751360814251917652 4921388 177 14189279496452935061 5104073 3 18335129865736453800 5385378 56 17346050977893607127 542803 24 18272931643972738426 54446538 1 18409448102688553136 59755656 520 15697997440168689263 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 414.64 13.62 2.11 1.1 2.8 1.58 -0.1 -0.88 3.58 -1.28 -0.32 -0.13 -0.17 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 870.884 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 58 46 71 88 4 73 85 64 12 86 48 33 83 18 32 15 35 72 79 70 52 60 2 80 62 34 6 43 89 87 54 24 3 67 44 10 37 39 74 36 27 17 81 61 56 30 65 53 8 75 11 82 41 14 47 57 78 42 40 84 28 22 31 21 76 51 77 9 59 55 25 29 38 20 50 63 7 49 68 19 23 69 26 45 16 66 5 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.11 10 -0.15 11 0.08 12 -0.14 13 -0.15 14 0.63 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.23 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.36 4 -0.36 5 -0.57 6 0.09 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 11 12 15 16 17 18 rings 6 6 7 8 9 10 13 rings 21 0 0 0 0 0 0 0 1 1