46813103 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 51 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 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 10 19 6 10 34 12 19 40 11 21 9 11 29 8 10 30 31 12 32 33 13 14 15 35 36 16 37 17 38 20 39 18 41 18 42 43 22 23 44 23 45 24 25 46 26 47 27 48 28 49 28 50 51 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 3 9 11 29 3 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 51 1.1296 -4.8586 1.4648 -2.7131 3.1565 2.6683 -0.4238 -1.5612 2.3841 0.7907 3.5919 -2.1414 3.2873 1.2197 4.8084 3.0262 0.9585 1.8617 -4.0458 5.6306 3.9827 -4.4894 5.2173 -5.8261 -3.5689 -6.2426 -3.9852 -5.3221 3.1741 -0.7951 -0.0835 -1.2003 -2.3554 1.0921 -1.3738 -2.9149 4.1986 0.5031 5.1255 -2.1082 3.7296 0.0531 1.6586 6.5918 3.6141 5.8419 -6.5577 -2.5262 -7.2833 -3.2703 -5.6464 -3.0573 -1.9743 -1.0227 -1.2406 1.4012 -0.6481 -2.3615 -3.1684 0.0283 -2.2103 0.1719 -2.5351 -0.0999 0.7781 -0.3637 0.5219 1.3998 1.2717 -1.0635 0.4124 2.1264 0.3405 1.6822 0.6847 1.3143 2.0029 2.6324 2.9767 -1.594 -1.3759 -2.8685 -4.1739 -3.2911 -0.3723 -2.4112 -3.1928 -0.6805 0.9068 -1.3551 -0.4408 0.4225 1.9859 1.7565 0.0284 3.1094 2.3046 -0.0587 1.0834 2.2712 3.3897 4.0028 -0.3541 0.2163 0.7128 -0.2736 1.246 0.0074 1.3691 0.7402 -1.3214 0.4678 0.89 -0.5226 -2.3767 -1.4873 1.2815 -3.5978 -2.7082 -3.7635 0.0811 2.0907 2.0329 0.2784 2.4781 0.0781 0.6655 0.265 0.8524 0.6521 -0.233 1.6728 2.2799 0.4919 1.4868 1.3991 -1.2929 -0.9347 -2.2604 -0.6809 0.9766 -0.4254 -4.4194 -2.8366 -4.7139 2.419 2.3067 3.1085 -0.2276 0.8626 0.1085 1.1608 0.7991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02CA4FAF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.819 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 18341317904720104766 10974685 15 17630048397618949662 11049842 53 18261972794420711326 11720765 8 17128187018184188454 12422481 6 17822842079180493892 12633257 1 16660648457668052947 12655364 74 16977562047358614464 12788726 201 17754194281623994619 13257819 101 17417524839036809472 13383661 66 13508141431739509336 13911987 19 15553601988465588600 13965767 371 18188476978700738066 14040221 275 17317575744838797304 14739800 52 18341035329757136875 15297060 5 18122376572958171671 20739085 24 17823133419565844986 21304253 335 18408881824009006930 22849341 161 17022614282955034798 235170 7 16702306767269603551 2838139 119 17702928361997996000 312425 83 16199600069546550377 328310 1195 17275383231182743984 34797466 226 17275103904248908301 38570 142 16952285163845340990 4098825 35 15841287960475340763 44802255 64 16627427981594490696 474 4 17895490128765113227 513202 73 16735209519792757578 513532 50 18058737896573289918 5223283 242 16412133403821842977 5895379 119 18262531410577369062 5951187 136 17199957639982918969 7064713 232 18334293158667295189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 13.94 3.43 3.13 12.3 1.71 -3.09 -8.81 8 3.65 0.85 -6.58 -2.31 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.7 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 1 39 167 21 106 78 118 135 48 170 77 154 79 70 124 13 31 130 162 93 80 8 15 42 96 111 169 173 76 179 147 83 9 82 161 75 133 36 10 4 87 30 22 72 178 66 97 71 153 131 140 105 112 20 69 121 33 86 102 16 50 92 143 18 113 108 103 61 139 166 98 150 177 28 151 62 148 46 142 174 43 156 3 89 136 65 55 120 5 44 134 37 64 107 171 176 181 126 88 137 99 25 129 49 164 19 165 180 68 27 168 52 11 81 41 57 152 6 158 95 149 122 116 145 101 157 109 67 163 51 59 155 132 26 90 146 73 45 144 123 34 24 172 35 117 100 175 125 114 12 2 127 32 58 47 104 110 119 128 138 63 159 141 60 23 17 115 54 74 40 94 29 160 53 7 14 91 56 38 85 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.57 11 0.17 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 0.16 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.73 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.59 7 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 22 24 25 26 27 28 rings 6 5 11 15 20 21 23 rings 6 9 13 14 16 17 18 rings 28 1 0 1 0 0 0 0 1 4