5329484 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 42 43 44 45 46 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 27 11 16 12 27 7 9 28 7 21 8 21 7 8 10 13 14 15 12 29 18 19 17 17 30 18 31 19 32 20 33 34 37 35 36 22 23 38 24 39 25 40 26 41 26 42 43 44 45 46 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 42 43 44 45 46 -3.8168 5.8591 1.6561 2.4221 4.7331 3.9932 2.7208 4.9969 0.2745 4.2808 -2.4775 5.5752 6.2835 -0.6219 -0.2149 -4.6702 6.5775 -1.9946 -1.5876 -6.1033 3.4602 -6.8948 -6.6511 -8.2347 -7.9912 -8.783 7.2084 1.9117 3.5146 7.0852 -0.259 0.4576 -4.5674 -4.4061 -2.624 -1.958 7.6082 3.2541 -6.4791 -6.0446 -8.8512 -8.4179 -9.8262 7.5128 7.2532 7.8935 0.1976 -2.8321 -0.0358 2.1548 2.5724 0.3241 0.8437 1.256 0.023 -1.0498 0.1405 -1.5039 0.7739 -0.5813 0.6867 -0.4422 -0.5909 -0.5227 0.7453 -0.376 2.9501 0.6988 -1.3892 0.7605 -1.3275 -0.2526 -3.2235 -0.728 -1.7852 1.469 -1.0997 1.1543 0.0356 -1.504 -1.0092 1.2608 -0.868 4.0116 1.4958 -2.2308 1.5978 -2.1159 -0.2043 -2.9841 -4.3128 -2.8045 -0.3242 0.0128 0.6342 0.2475 -0.2923 0.0947 0.3161 -0.2159 0.3924 0.1719 -0.0894 -0.0608 -0.4441 1.279 -0.7367 0.6235 -0.3692 1.0387 -0.977 0.2145 -0.057 0.6188 -0.5718 0.2364 -0.9541 -0.5501 -0.2378 1.3332 0.4032 -0.6872 2.1634 -1.4512 1.6074 0.7224 1.7755 -1.8589 -0.5631 -0.1203 1.2296 -0.8958 0.5505 -1.5672 -0.8482 -1.2623 -0.1368 0.507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051524C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.0209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14836115576506931211 10066227 49 18341332214945077759 102385 1 15723014478296534573 10299344 5 18272651255844423263 10319688 140 17605263000073146171 10411042 1 18266459794821746002 10580692 12 18411138013822431585 11315181 36 18341896325604395937 11524674 6 16128655280429413063 11719270 70 17346601867694581423 12082328 90 18412260662987579607 12236239 1 18342739646179468889 12592606 108 18272370849650106510 12741549 16 17821720647069177852 13008946 170 18198620132856301248 13533116 47 18411419527200705480 13617811 41 16081089268538627118 13885169 127 18342457011556352649 13914758 101 18341618092658392753 14170010 4 18409166632455209264 14251764 18 18201722864163341369 14294032 229 15575544727610340669 14933364 13 18334295379571867821 15131766 46 17342642685037049889 15183329 4 17989214758874280617 15198563 99 17241037709483919045 15419008 47 17240756303263835373 15840311 113 18187366571579812797 18335252 114 18409161126159520725 19301679 30 17488188089428051902 20771845 140 16487252136931670222 21130935 74 18340207496470174611 21315759 40 17989490736324253945 21315763 28 18413388740089315745 21781051 124 16558196032858589023 221357 26 18333449837786838504 23081809 10 18131355237093899553 23522609 53 17914925181907527753 23559900 14 18261113031676412544 23569943 247 18189332368862284075 249057 25 17988375814190920385 255183 451 18339931399145881798 33532 11 18412261727100570151 335352 9 18408609171728182294 34797466 226 16950288425206947884 3633792 109 18409168796954871713 4073 2 18042409208171122619 46194498 28 17676491670709001156 59682541 35 11959724993488821431 59682541 52 18335424582150006712 59755656 215 17603581915808501963 6438161 24 18411132511990691090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 26.88 2.43 0.91 35.27 0.32 0.05 10.02 -4.33 -6.61 -0.24 0.71 0.07 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 74 77 90 118 115 101 75 117 103 8 42 80 72 120 5 48 86 119 49 82 30 43 39 114 56 54 47 59 122 26 20 85 10 93 121 63 57 12 38 109 25 111 95 99 35 29 51 116 68 23 67 13 18 14 50 22 21 71 113 70 4 66 17 81 27 37 84 100 102 110 11 64 15 78 45 73 62 83 91 32 46 52 60 41 79 28 98 92 2 107 19 97 34 65 3 105 58 55 44 40 96 94 104 76 24 7 108 112 36 106 9 33 61 6 87 16 53 88 89 31 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 -0.15 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.42 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 0.47 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.4 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 7 0.41 8 0.31 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 3 3 4 7 cation 3 4 5 21 cation 6 20 22 23 24 25 26 rings 6 4 5 6 7 8 21 rings 6 6 8 10 12 13 17 rings 6 9 11 14 15 18 19 rings 27 0 0 0 0 0 0 0 1 3