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51 52 53 54 55 56 57 58 59 60 61 62 63 -3.5355 3.1273 0.4063 -1.7586 3.0972 -0.364 -0.4215 1.032 0.4745 1.4274 -0.9966 0.0293 -1.0634 -3.1137 -1.7591 -4.0126 0.3453 -3.6166 1.03 -1.0649 -5.354 5.1306 0.3243 4.5268 -4.9495 2.4822 -5.8198 4.6145 4.9032 4.8789 -1.1224 0.2986 -0.6928 -1.3381 0.3253 1.9015 -0.1077 1.0461 2.4618 1.349 -1.6713 1.0807 0.017 -0.2139 0.9425 -3.0075 -1.6014 6.2153 -6.0519 0.832 5.0176 4.7151 -5.3033 3.5396 5.1062 -6.8569 2.5378 3.8416 5.276 5.4352 4.6137 4.2785 5.9358 -2.6913 -3.6542 2.8961 -0.1487 -1.4724 1.7357 3.9072 3.5902 5.1369 4.9303 0.9948 0.4836 -1.3727 0.0752 -2.591 -0.9996 -1.4271 1.3703 -2.6321 -3.8011 -0.7725 -0.2006 -3.8208 -1.3321 1.5901 -2.6391 0.5178 1.201 -0.4514 1.5775 2.0403 1.0858 3.6401 4.1177 3.7509 3.0503 6.0577 5.2076 4.9037 5.7391 1.6487 0.5398 1.2061 -0.4574 -0.537 2.2624 -4.7436 -0.2128 -1.6011 -4.7704 -2.277 -1.1698 2.6015 1.2814 1.944 0.6833 -0.7108 -0.396 -1.4394 0.2941 2.6266 0.9754 1.4511 0.1826 0.1887 0.1455 0.3898 -0.5958 -0.2765 0.8024 -0.9797 0.7965 -0.3769 0.9082 1.917 0.219 0.0381 0.0892 -0.1097 0.1352 -0.2143 -0.0453 -0.0872 -0.4657 0.0893 -0.1532 -0.7564 -0.5726 -0.1277 -0.6953 -0.2893 1.5842 -1.7401 -1.0066 -0.8547 1.8281 0.2369 -1.804 -1.367 0.6887 1.7294 -0.0144 -1.1103 1.4741 1.6176 2.7495 2.4229 0.0827 -0.1234 -0.1768 -0.0827 -0.5682 -0.2974 -0.4972 -1.8223 -0.7503 -0.0871 0.3512 -0.9703 -0.9621 1.8475 1.8744 2.1851 -1.9076 -2.428 -1.9945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F4D00000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.7174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18411149051930645398 10670039 82 18266193738476889822 10675989 125 17542778717177221861 10864689 126 18267876167451587332 10930396 42 18124562428672208968 1100329 8 18339363096713493877 11049842 53 17979624959811639417 11112241 14 16484979600757033994 12403260 363 17904199235477507050 12788726 201 18120091684642831850 13140716 1 17762070126110056923 1361 2 18410291449735024184 13617811 41 18339068324998686977 13642711 20 18266442235834898165 13911987 19 18335997418796540044 14117953 113 18410291372662522382 14790565 3 18340211765477782185 14849402 71 18412553090131044673 14932702 115 18199199566824651904 14955137 171 18265637445242579969 15320467 1 18410575093575293228 15439362 3 18338510971419625605 19611394 137 18115038522644608835 19930381 70 18337391539490106188 20715895 44 18189610536507590399 20764821 26 17977114453159389004 21779490 112 16532314865604662892 22113638 7 18339076094556952718 22311459 1 18194400215365300027 23558518 356 17758962515148819162 23559900 14 18126563650639396345 24771293 8 18201706375514932184 24771750 20 18118692247381269661 3178227 256 18337685178505023201 3298306 158 18267308818490760101 350125 39 18337960116388995779 3680242 22 18334011653699946154 4353968 344 18053945048938830830 463206 1 18337396032010021652 5265222 85 16966896818770545700 57307002 19 18198599194974395752 6004065 56 18340473543913516351 6371009 1 18193272997498712994 653340 110 18123745353893623184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.42 10.58 6.6 1.12 0.1 5.08 -0.18 -1.03 2.71 -2.81 -0.16 -0.91 0.48 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.163 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 16 20 154 56 137 126 104 145 169 57 131 73 156 85 171 174 11 167 141 101 134 94 147 92 13 116 90 161 7 124 114 33 164 153 32 129 106 18 144 151 120 42 103 72 176 35 79 138 53 88 148 150 99 181 149 165 75 112 55 9 83 140 166 74 139 91 135 127 17 64 22 162 87 54 108 27 157 130 86 37 170 128 175 93 160 98 136 117 19 110 172 163 61 119 63 80 109 40 68 66 96 155 24 89 65 47 97 82 125 67 123 6 34 113 8 71 118 36 158 179 48 41 142 30 38 184 95 3 133 52 49 177 185 102 76 45 115 143 58 15 39 78 182 25 1 28 62 43 60 180 159 69 31 44 111 105 132 183 84 26 14 146 29 2 10 121 51 12 21 100 4 173 122 178 77 70 168 107 59 23 50 5 81 46 152 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.3 25 -0.15 26 0.54 27 -0.15 3 -0.81 4 -0.57 45 0.15 46 0.15 47 0.15 49 0.15 5 -0.73 50 0.15 53 0.15 56 0.15 57 0.37 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 23 rings 6 14 16 18 21 25 27 rings 30 2 1 1 0 0 0 0 1 2