53119109 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 47 48 49 50 35 16 16 8 8 8 7 7 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 1 1 1 2 2 2 2 3 3 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 27 27 21 4 5 7 16 16 21 15 12 13 15 18 39 10 11 14 28 12 29 30 13 31 32 33 34 35 36 15 37 38 17 19 40 20 41 42 21 43 22 23 24 44 25 45 26 46 26 47 27 48 49 50 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 47 48 49 50 -6.9355 -4.1348 -5.0694 -4.0397 -4.4873 2.4148 -2.6846 3.3521 -0.1818 -1.5104 -0.228 -2.6943 -1.4315 0.9897 2.3072 -5.2676 -6.2977 4.7223 -6.9327 5.4608 -6.3637 5.8824 5.7281 6.571 6.4169 6.8383 7.5754 -0.0663 -1.6305 -1.5074 0.6867 -0.2857 -2.6404 -3.6057 -1.4535 -1.3497 0.8379 1.0703 3.1603 -6.5838 4.7356 5.2095 -7.7647 5.6799 5.4042 6.8929 6.6174 8.2799 8.1594 6.87 3.7326 -1.1308 1.5785 -0.6325 -2.5084 -1.8166 -0.7579 -0.0921 -0.7954 -0.3771 -0.5404 -1.0633 -1.2244 -0.0555 -0.7712 -0.1003 -0.3634 -0.5489 0.8288 0.0039 1.9579 1.3336 -0.8128 1.8466 -0.2998 1.0299 1.5787 -1.8756 0.7117 -0.6289 -0.9011 0.5392 -2.1481 -0.7011 -0.9653 -2.3138 0.0113 0.9684 0.7776 -1.362 -1.645 -0.2289 0.8464 1.9792 -1.85 2.8846 -0.9454 2.3598 0.7986 2.0046 -0.6528 1.3684 0.7638 2.7232 1.1023 -0.7508 0.5338 -1.9952 -0.9581 -1.6015 0.5541 -0.9265 1.1957 -1.599 -1.386 0.491 -0.3849 -1.9509 -0.8382 -0.7663 -0.2912 -0.766 0.3324 0.333 1.4314 1.4319 2.6066 -1.1231 -1.5273 -2.6686 1.0371 0.7456 -1.076 -1.4066 2.2593 1.1077 -2.6841 -1.2149 -2.4844 -0.6888 -1.9434 -2.879 -1.5312 -1.6166 0.3462 0.3222 2.2823 2.3011 3.1066 3.327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A888500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.3349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18272370905922128454 10280341 67 18191578658913695909 10554248 39 15985111760842604428 10591671 39 13686297984814430141 11101153 10 16056883528880209899 11315621 246 11743831440136781637 11387372 6 12108087599557870881 11443803 9 18040432175887474331 11476731 118 17846497010880155176 11761917 142 18191584151464788861 12107183 9 16732994136552756165 12166972 35 10375865286068138666 125118 31 18411420592300061876 12616971 3 14779842584709694463 12838862 33 16558735846719959592 13553643 44 11025804145693454832 13668630 136 8430313549857318484 13782708 43 8069738564293925821 13878862 14 17274821321228683948 14202776 33 14045749184133142073 14344974 204 11026672820631315121 14347424 109 16660645189678073252 14400156 162 12685091437501163901 14444916 359 8142086485859433157 14528608 73 14620802587380824574 14598715 104 18343576331030414065 14767858 380 14836402523419338605 15021287 119 14851610985888598655 15183329 4 16588031224832958934 15326921 28 17242437336362884853 15350500 55 18202559610314817464 15352257 5 8214141862966034769 1577012 14 16298678268973976678 16993089 31 11097854082014871937 16994733 274 18272080587280889641 17134984 74 8574438643352176880 18335252 114 16559033797191268668 18927931 339 10735875037799116691 20511986 3 18272931609202128559 21130935 74 17675928720270516882 21150785 3 14836402536267323845 21859007 373 18411134693211695869 23081809 10 16588598611382251615 23522609 53 16227484852283476423 23569943 247 14634854358214953680 2748736 6 16988565693271137360 312425 54 17022906782770013464 3472631 163 15913049872190846452 34797466 226 10375861979597065262 3680242 22 15502373448526276154 393628 179 18264478504591381013 4169191 19 17131835408271118880 437795 160 18261110825129021051 444769 64 15213013852204813355 445580 167 15123505917295597157 504579 68 15626229013826604252 5104073 3 16805900592000662005 513202 73 14129054803328945095 5283384 27 17774999103115582336 550186 72 15841282462568841811 6898599 12 15697427962149873324 9980921 7 17489010687071089680 999808 66 12540695911934039385 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 541.72 24.89 2.45 2.17 12.91 2 0.62 17.21 6.11 -3.94 0.16 2.07 -0.16 3.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1092.923 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 319.8 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 110 115 86 27 48 23 13 96 120 50 32 76 61 98 118 112 64 10 89 39 138 77 111 117 94 122 105 78 84 126 25 104 8 14 116 113 97 80 30 52 11 42 2 54 53 49 124 127 72 131 4 51 130 5 12 55 36 7 44 83 33 62 35 99 129 70 56 109 58 82 6 38 18 95 65 88 85 60 68 106 135 91 87 21 92 102 57 74 125 93 136 29 9 119 107 19 41 22 79 139 3 45 81 137 46 101 133 69 47 59 121 100 43 90 28 132 128 15 63 31 108 16 103 134 66 20 26 75 71 123 114 37 67 34 17 24 73 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.06 12 0.36 13 0.36 14 0.06 15 0.57 16 -0.02 17 -0.15 18 0.44 19 -0.15 2 1.5 20 -0.14 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.14 3 -0.08 39 0.37 4 -0.65 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.57 7 -0.85 8 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 3 16 17 19 21 rings 6 20 22 23 24 25 26 rings 6 7 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 2