1258664 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 16 8 8 7 7 7 6 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 16 16 16 18 18 19 19 21 21 22 22 23 23 24 25 25 26 15 17 8 9 20 7 15 33 15 20 17 26 11 12 13 14 10 27 28 18 19 13 29 14 30 31 32 17 20 21 22 34 23 35 25 36 24 37 24 38 39 26 40 41 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 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 -4.3488 3.7024 -3.3559 -1.7409 -2.5668 -6.6288 -0.3754 2.3701 4.0981 5.5894 0.5509 0.0934 1.9161 1.4588 -2.7684 -4.9272 -5.3779 6.3935 6.1537 -3.5634 -5.8053 7.7797 7.54 8.353 -7.0902 -7.4501 3.8115 3.64 0.2124 -0.5625 2.6214 1.7404 -1.973 5.9582 5.5306 -5.5031 8.4129 7.9865 9.4324 -7.7863 -8.4406 -1.7496 -0.7426 2.2923 -1.8811 0.2792 -0.6186 -1.595 -1.0207 0.5483 0.6723 -2.5503 -0.348 -2.2647 -0.0623 -0.9902 0.9398 -0.3491 0.2926 1.166 1.207 2.0028 0.4079 1.2812 0.9022 1.7491 0.4316 0.6908 1.3392 -3.5244 0.4098 -3.015 0.9176 -2.8699 -0.0961 1.4619 3.0327 0.1121 1.6655 0.9917 2.558 0.1756 -0.1853 -0.103 -1.1444 -0.0817 -0.428 0.5808 -0.0876 -0.098 0.3582 0.2467 -0.531 0.3504 -0.5362 0.3453 -0.2438 -0.1028 0.1325 1.3155 -0.9242 -0.6076 0.1272 1.212 -1.0277 0.0405 0.5907 0.8013 1.4087 -0.2507 -0.8763 0.7662 -0.8829 0.7146 -0.0803 2.2321 -1.7636 -0.0423 2.0435 -1.9401 -0.0401 0.7802 1.1621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001334A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.4401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259985968060032531 10165383 225 18272933821848244291 10299344 5 17967812765060732544 10369192 42 18201718453226647853 106641 1 17022625298986927929 11135609 99 10953754304091477673 12596602 18 16805315570221083497 12760667 363 8502653718800426647 13177829 20 16805326612576492744 13673619 4 8646768893701743350 13685833 64 10881402036742545142 13726171 33 18192994821020560825 14251764 18 18040996263131437900 14294032 229 18341606040589763855 14556957 393 15051464859061127778 14849402 71 17604719996454034860 14933364 13 18411420613732128330 15183329 4 18335132120747329204 15301273 46 13767918018937115106 15419008 91 8285923385397239342 15510800 12 10953742149265815368 15604295 49 18196368346623810992 1577012 14 18272081695403875846 15778101 99 18413671330940203199 16989713 51 17559388270339279775 17980427 23 18040719207280826646 18006028 8 8070029965077402418 18608769 82 18413389860859515355 19302320 297 18261399965810328940 19611394 137 17824276001784379731 2026 5 11097854095127016945 20281389 69 18333445461468150648 20554085 129 17704059695661486482 21033648 29 18129367350219872560 21150785 3 13542465367232625658 21585482 111 18267306439517578569 22224240 67 15213018267330986904 23198884 109 15698002937884985627 23576562 1 16342837967792741201 24771293 8 18411703154673605701 2838139 119 18339912797225732668 3009799 131 16773795918259574944 3411729 13 18336263458173147466 4073 2 18261117382605605067 4093350 32 17418098672516662646 4325135 7 18187365436837780837 44280117 145 17843960570766952815 5104073 3 18189338974943432571 5385378 56 18410854322637672330 5758199 1 18413109454818068891 5937810 71 16988573364257230889 59682541 35 18260272971255719849 59682541 52 16702312222400283414 9689198 14 17704356558582488508 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 25.5 2.28 0.96 19.6 0.65 -0.04 -15.47 -4.16 -2.07 0.49 0.94 -0.24 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.511 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 58 136 62 68 84 104 78 115 26 35 44 65 110 122 41 63 60 123 93 38 29 101 95 57 37 126 48 135 73 106 116 66 31 133 109 16 28 50 98 75 15 71 102 22 43 137 130 88 64 118 67 34 17 108 103 120 55 32 124 77 125 46 8 69 39 114 128 119 79 61 24 72 9 105 129 40 132 80 117 81 74 90 89 54 76 10 86 59 138 45 19 20 33 107 12 111 113 47 92 70 2 131 18 21 42 99 53 134 3 23 30 36 97 94 6 25 96 27 13 83 121 85 49 112 56 127 51 91 11 82 100 87 4 52 5 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.24 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.64 16 0.09 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 0.69 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.66 6 -0.62 7 0.1 8 0.08 9 0.42 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 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 1 5 15 16 17 20 rings 6 10 18 19 22 23 24 rings 6 6 16 17 21 25 26 rings 6 7 8 11 12 13 14 rings 26 0 0 0 0 0 0 0 1 3