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51 52 53 54 55 56 57 58 59 60 61 62 63 -3.4946 3.175 0.405 -1.7349 3.1217 -0.3605 -0.4245 1.0155 0.4622 1.4062 -0.9769 0.0618 -1.0321 -3.0947 -1.7199 -3.9868 0.376 -3.6094 1.0681 -1.0183 -5.333 5.0398 0.3704 4.5486 -4.9471 2.5195 -5.8106 4.4532 4.7642 4.7562 -1.1276 0.3018 -0.6847 -1.3476 0.301 1.8865 -0.1277 1.0416 2.4439 1.3153 -1.6514 1.1096 0.0529 -0.1713 0.9671 -3.0062 -1.5485 6.1315 -6.0255 0.8838 5.0551 4.7996 -5.31 4.8724 3.369 -6.8513 2.5465 3.69 5.1839 5.2206 4.3942 5.8335 4.2661 -2.7084 -3.6224 2.9061 -0.1498 -1.4549 1.733 3.9224 3.5851 5.1584 4.9382 1.0083 0.5223 -1.3714 0.058 -2.5968 -1.0257 -1.4171 1.345 -2.6199 -3.8047 -0.8145 0.1394 -3.8153 -1.307 1.5487 -2.6178 0.4681 0.8642 0.957 0.1716 2.0192 1.0779 3.6713 4.1163 3.7256 3.0447 6.0728 5.2494 4.9258 5.7336 1.667 0.5784 1.2601 -0.4106 -0.524 2.2429 -4.7525 0.1001 -1.6499 -4.7637 -1.95 -1.6992 2.5542 1.8775 0.9884 0.6212 -0.7276 1.0554 1.9647 0.4843 0.7813 0.0275 -0.8038 0.2402 0.203 0.0703 0.387 -0.6192 -0.3246 0.7169 -1.0724 0.6815 -0.4967 0.8786 1.8868 0.2313 0.0437 0.129 -0.0772 0.1358 -0.2266 -0.0299 -0.0326 -0.4251 -0.6317 -0.1107 -0.795 -0.5767 -0.1253 -0.6728 0.5949 -1.8984 1.9159 -1.053 -0.8972 1.7495 0.1561 -1.8936 -1.4563 0.5629 1.6078 -0.143 -1.2433 1.4391 1.5773 2.7058 2.4122 0.0611 -0.1567 -0.1009 -0.5169 -0.5069 -0.2429 -0.0659 -1.7869 -0.7687 0.6396 0.4904 -0.9413 -1.029 -2.0864 -1.8089 -2.7745 2.75 2.0445 1.9831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F6700000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3327 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 18410584998165334774 10675989 125 17614273369851663109 10930396 42 18196622230386786376 1100329 8 18267026235280396925 11049842 53 17979065312667008569 11112241 14 16484701428641763970 12788726 201 18194122902089300242 13140716 1 18264775363502219859 13165053 371 18272643516483012569 1361 2 18410572924680105800 13617811 41 18409439272510449989 13642711 20 18266723715122393869 13911987 19 18335436654807210748 140371 6 18341341049581405849 14117953 113 18410571769644776068 14363568 33 18337122258373708227 144659 178 18340769333531694249 14790565 3 17620198629318922489 14849402 71 18339933615634297657 14955137 171 18265355987345635161 15081414 286 18340498802310709379 15320467 1 18410576205966600124 15439362 3 18338231699787505165 15664445 248 18410006667807582240 17852330 53 8211879245237859389 19930381 70 18337391539437352164 20642791 239 18338247058014912746 20715895 44 18044370535241340631 20764821 26 17977112254093928876 22113638 7 18339076098804479724 22311459 1 18193839468693145859 23558518 356 17327179849736329579 23559900 14 18198340864885580048 24771293 8 18201424913428560544 24771750 20 18118131500761927981 3178227 256 18337404798744960019 350125 39 18337399361195524227 4353968 344 18125723375660639638 463206 1 18409455807685484324 5265222 85 16894842531836362852 532947 4 18268992157866096600 57307002 19 18126543812849964928 6004065 56 18340473548245413413 653340 110 18123462775147149792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.42 10.39 6.51 1.2 0.98 5.13 -0.19 -1.19 2.5 -2.46 -0.01 -1.32 0.47 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.059 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 12 156 176 150 58 43 153 165 60 191 128 50 181 161 121 73 19 169 164 170 69 117 96 53 145 159 102 89 62 129 155 66 138 134 15 135 84 160 179 188 47 163 82 162 107 38 22 136 148 93 77 131 143 182 133 97 40 59 26 157 180 186 14 130 110 64 139 108 154 171 30 21 122 6 35 141 54 52 29 184 142 94 183 178 147 140 120 2 76 132 8 151 13 172 68 125 92 166 91 79 116 175 106 86 168 187 18 88 149 28 126 67 51 118 55 104 23 57 167 173 44 101 90 100 61 158 32 17 85 123 189 109 27 174 71 9 49 177 42 146 113 36 39 56 190 25 81 33 75 5 63 70 144 72 41 74 111 48 24 7 152 83 105 119 11 112 114 78 45 20 95 1 37 103 124 4 137 46 99 10 115 3 65 80 98 185 87 127 34 31 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