53802535 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 30 30 31 32 32 32 33 33 33 34 34 35 35 36 37 37 37 12 25 37 6 10 12 7 14 48 28 31 8 11 38 8 9 39 40 41 10 42 43 44 45 13 46 47 15 17 18 16 49 50 19 20 21 24 22 51 23 52 26 53 27 54 28 30 25 55 25 56 31 57 29 32 29 33 34 58 35 59 60 61 62 63 64 65 66 36 67 36 68 69 70 71 72 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 3 8 11 38 3 1 7 4 8 9 39 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 3.0551 7.0089 1.2046 -2.8901 -7.8829 0.8853 -1.4712 -0.6195 -1.1179 0.3738 1.4395 2.3443 2.9198 -3.7053 2.7513 -5.1733 3.8143 3.3994 3.6321 2.2572 -5.9151 5.1885 4.7735 -5.7859 5.6681 4.0186 2.6438 -7.2858 3.5245 -5.3245 -7.1316 4.9602 2.1156 -8.0223 -6.0846 -7.4352 7.8668 1.3698 -1.2406 -0.8427 -0.8854 -1.6713 -1.3886 0.6453 0.5891 0.9525 1.2202 -3.0527 -3.5462 -3.4152 3.4478 2.713 4.0305 1.5686 5.8264 5.1412 -5.2433 3.8258 -4.2737 -7.6639 4.8354 4.7812 5.9939 1.9113 2.8401 1.1887 -9.0821 -5.6252 -8.0359 8.8971 7.7432 7.7407 0.2251 -3.0286 0.0925 -1.0627 -1.4611 -1.2933 -0.9449 -1.4795 0.5192 0.6868 -2.2884 0.6988 -2.4837 -1.0268 2.0094 -1.1433 -1.6674 -3.483 2.0884 3.1759 -0.0705 -1.8502 -3.6659 -2.3655 -2.8495 3.3339 4.4213 -0.2761 4.5003 1.1797 -2.471 3.4185 5.6686 0.79 2.2285 2.0331 -2.1588 -1.4921 -1.5482 -2.5372 -0.9383 0.9188 1.1328 0.198 1.7502 -3.2648 -1.9877 -1.9494 -0.1201 -1.8528 -0.9148 -4.1243 1.1892 3.1122 -1.1865 -4.4456 -3.2181 5.4714 1.3769 -3.4023 2.5647 4.3226 3.4338 5.5214 6.4865 5.9731 0.6625 3.1933 2.8459 -2.4403 -2.2925 -1.1147 -1.7886 -0.3545 -0.3571 -0.1705 0.1739 -0.7492 0.1606 -0.9946 0.4272 0.7037 0.2738 -0.9032 0.1058 1.0339 -0.3825 0.7208 0.7978 -0.7409 0.6963 -0.9663 0.2082 0.6431 -0.8957 0.9572 -0.2036 1.1912 -0.4714 -0.0543 0.6074 -0.0421 0.6692 2.3447 -1.0955 -0.5636 -0.5516 -0.8125 0.3828 -1.7147 1.0487 -1.1837 -1.9139 1.2836 -0.4428 1.646 0.8288 0.1491 1.3052 -0.6485 1.6283 1.698 1.4884 -1.2875 1.1517 -1.8058 1.2167 -1.5572 1.3502 0.9931 0.1473 0.8327 3.0194 2.9366 1.9852 -2.1615 -1.0188 -0.5996 -0.7765 -0.7439 -1.2101 0.1417 1.4629 0.0768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0334F62700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.1954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265897041482759347 11093857 5 17314522615311714075 12166972 35 18201438026095376147 12660671 118 18200611271188565364 12677640 9 17842281367577861592 12857493 111 18338233756776055661 131258 43 17772775788005299742 13811026 1 18410570669468542330 14400156 266 18129678391688242532 14849402 71 18337397127390108444 14937079 2 18411417319935739734 15064986 96 18340187662664701840 15082195 135 17896335756022435637 15183329 4 17458629969688714171 15347591 1 18338519755123202255 15419008 47 17895473613930045813 15439362 3 18267303326061232888 15664458 129 18202558502508719816 15849732 13 18130784508322280782 15979999 66 18336551529929117476 16991971 28 18199762362286254278 18365409 1 16702005509537086718 18681886 176 18410852123076444403 20238998 120 18338799997132744396 21049683 271 18409454679132569252 23559900 14 18336263449566817059 24771750 20 18263938790198923812 4144715 1 18187651349232899529 4149490 64 18337114579025918227 5109719 28 18049454930997134625 6086070 43 18339093613396445013 6371380 46 18113620058308224291 6609424 69 18337937997144047356 6695519 79 17549570816317575819 9962374 69 18341326773253272687 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 734.76 22.32 6.47 1.24 37.66 7.18 -0.21 -9.14 -1.83 -12.94 0.58 -1.06 0.69 3.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1595.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.7 Conformer RMSD 7 2011.09.13 1.6 Diverse Conformer ID List 6 2012.02.08 1 83 85 175 31 59 19 119 42 95 58 121 18 21 4 41 214 49 163 77 139 185 53 127 101 65 212 113 84 80 137 166 196 33 22 173 206 193 73 190 78 177 144 88 74 11 195 157 10 50 216 13 180 104 124 15 92 60 158 87 118 67 150 205 208 199 160 132 148 120 138 221 183 201 171 141 103 117 182 146 220 102 187 162 110 82 76 181 16 192 143 122 79 169 34 134 207 189 107 140 38 24 56 40 17 147 64 94 131 151 176 165 20 209 63 168 2 55 159 126 68 149 62 105 70 219 46 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acceptor 6 13 17 18 22 23 25 rings 6 15 19 20 26 27 29 rings 6 21 28 30 34 35 36 rings 6 3 6 7 8 9 10 rings 6 5 16 21 24 28 31 rings 37 2 0 2 0 0 0 0 1 1