11153014 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 17 16 8 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 16 16 16 18 18 19 20 20 21 22 23 24 24 24 25 25 25 11 13 17 15 9 15 26 14 17 31 14 23 17 22 21 23 10 11 12 16 18 19 27 15 22 20 28 29 30 19 32 33 21 34 24 35 25 36 37 38 39 40 41 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 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 37 38 39 40 41 -4.1269 0.3986 -2.5492 -2.9558 2.9598 4.1164 1.3172 6.5189 -4.3533 -5.0956 -5.0038 -6.4884 -0.6846 4.1714 -2.1301 -4.4294 1.6716 -6.3966 -7.1388 5.3425 6.498 -0.0614 5.3105 7.8162 5.2928 -2.5194 -7.0825 -3.7051 -3.9177 -5.1495 3.1039 -6.9193 -8.2233 5.3631 -0.5104 8.6359 7.8493 7.9869 5.8296 4.2691 5.7771 -0.7562 1.8983 2.0202 -0.2451 1.198 -0.8756 -0.4893 -0.9279 -0.312 -0.1448 -0.5433 -0.209 0.6104 0.4595 0.8839 0.1045 0.7642 -0.6075 -0.4402 1.1641 0.4102 -0.5703 -1.4981 1.0825 -2.9765 -1.1534 -0.0802 -0.6864 1.0724 0.121 2.1999 -0.7869 -0.49 2.2382 -1.5447 0.3569 1.5897 1.8165 -3.2396 -3.3556 -3.4713 -2.6522 -0.1485 -0.2672 0.0909 0.0103 0.1896 0.2226 0.0091 0.0337 1.2028 -1.1784 1.1598 0.0157 0.0121 -0.0571 2.5173 0.0461 -1.2212 -0.0521 -0.1703 -0.1628 0.2039 0.1774 -0.3521 0.3705 0.2188 2.0607 2.7392 2.5084 3.3427 -0.0905 -2.1574 -0.0856 -0.3114 0.3375 -0.3228 -1.3216 0.4418 1.287 0.4499 -0.4768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AA2E7600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.8585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13542457674761679450 10299344 5 17917994983858687950 10319926 262 15697991955664445107 11315181 36 17561365110872788601 12166972 35 18201720677972877456 12236239 1 18060701715077908553 12516196 113 18201998837434860048 12596602 18 16487251097475399810 12760667 363 18410575076632528033 13073987 5 18337954494139577384 13533116 47 18341892970654923066 13668630 136 17822013112032956107 13685833 64 18333733515569646936 14118638 360 18334295332443252620 14123256 10 18334857234086887884 14251764 18 18060421322084764400 14251764 46 17530682126476743701 14840074 17 18342452638747175063 14849402 71 17417527055082472240 14856354 85 16845573149622499789 15183329 4 18342173375631083710 15419008 47 17022896874059377797 15483637 11 18045506567272525138 15510794 2 17458346346679430979 15716309 27 18201720643385492601 17492 89 18123470471971526826 17780758 139 17131832088788516381 17857418 61 18201716253929111198 19377110 9 17917996044573295786 19489759 90 14851603284832712685 21150785 3 16225768523417442052 21236236 1 18336828598364470385 21267235 1 18339648842006132606 21623969 137 18333457533977934090 220451 1 17989486325187262102 22061861 79 17967248680650473726 2297311 6 16081088191324488893 2303208 19 17458070360744667035 23035841 295 17918273168895620807 23081809 10 18201721742960482584 23516275 137 17487925382984749862 23522609 53 17987262043003059944 23559900 14 17458345290402507177 23569914 152 17179927789093239599 249057 3 15502377855278791967 314194 84 18411980260950683650 34797466 226 16732990842238993620 4325135 7 18130788966502991564 44880568 143 16515684412171270972 5104073 3 18339077065520625816 58260988 114 18193563492450603555 59755656 215 17167859746997913355 6691757 9 16558756733288623511 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.43 22.45 1.76 1.45 11.65 0.58 0.12 4.75 0.22 3.04 0 -3.61 0.29 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.536 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 123 68 106 80 94 110 121 31 122 22 35 109 117 46 114 93 112 101 34 111 38 14 116 81 59 91 108 44 118 95 89 87 42 98 25 77 90 84 13 41 115 99 119 26 43 62 107 83 76 88 37 30 32 21 17 67 73 78 16 40 125 45 103 113 79 5 56 39 71 15 54 9 55 75 70 10 53 82 7 48 8 28 52 100 64 74 60 49 12 27 92 72 3 29 61 11 96 47 1 86 18 24 50 6 105 120 19 23 51 58 124 36 104 20 66 57 65 33 69 63 85 102 97 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 -0.05 14 0.41 15 0.71 16 0.14 17 0.46 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.17 22 0.08 23 0.48 24 0.14 25 0.14 26 0.37 27 0.15 3 -0.57 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.55 5 -0.58 6 -0.62 7 -0.57 8 -0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 donor 1 5 donor 3 5 6 14 cation 3 5 7 17 cation 3 6 8 23 cation 5 2 7 13 17 22 rings 6 6 8 14 20 21 23 rings 6 9 10 11 12 18 19 rings 25 0 0 0 0 0 0 0 1 11