68906695 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 17 9 8 8 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 19 21 22 22 23 23 23 24 24 25 26 27 27 28 26 25 9 14 15 23 12 13 38 18 21 20 22 41 20 21 10 11 29 12 30 31 13 32 33 34 35 36 37 15 16 19 18 39 18 19 20 40 42 24 25 43 44 45 26 46 27 28 28 47 48 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 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 6.202 4.4254 -3.7817 -2.0375 -7.2667 -0.0843 2.608 2.1756 -4.4475 -5.4978 -5.1033 -6.6658 -6.288 -2.4267 -1.5594 -1.9208 0.3133 -0.5525 -0.1876 1.6731 1.2541 3.9335 -2.3335 4.3597 4.8242 5.6764 6.141 6.567 -3.7365 -5.8779 -5.0509 -4.3724 -5.4513 -7.4296 -6.3353 -5.9403 -6.7775 -8.0354 -2.606 0.4698 2.3414 1.625 -2.7058 -3.1077 -1.4308 3.67 6.8341 7.5958 1.657 -2.3315 -0.2238 -2.36 -0.2174 2.667 -0.4298 1.8328 0.5501 1.4457 -0.3988 0.6303 -1.1445 -0.0512 -1.1214 1.2148 0.3536 1.4422 -0.9226 0.6196 2.7958 -0.4478 -3.2247 0.5024 -1.4141 0.4864 -1.43 -0.4799 1.1811 2.1626 2.0221 -1.1327 0.173 1.3166 0.0177 -1.8449 -1.7425 -0.7487 2.0457 -1.7731 -1.285 3.7849 -4.1711 -2.7865 -3.4235 1.2512 -2.1823 -0.5047 -2.4992 1.3962 0.192 -0.1857 -0.6184 1.0366 0.4978 0.9765 -0.8034 -0.1466 -1.8052 0.4117 -1.1869 0.3043 0.1148 0.6131 0.5456 0.7392 0.2347 0.6796 1.1392 0.0357 0.91 -0.8922 0.5037 -1.3523 0.0436 -0.8845 -1.3535 -0.8852 0.6711 -2.1647 -2.6748 0.7938 1.2594 -0.4177 -1.9634 -0.2104 0.7708 0.0734 0.9782 1.3789 0.5083 1.5476 1.4963 -1.2749 0.4083 -1.2344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041B6EC700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.3369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9367343734716386500 10050765 1 18127123306864006763 10906281 52 18199767880875682203 11963148 33 18060411391894628230 12166972 35 18335138687098606597 12516196 113 17989202642650180304 12788726 201 18271810051817925984 13533116 47 18338513033088018586 13540713 4 18051690237676954267 13690498 29 18120944059695254207 13862211 1 18272647922263934482 14068700 675 17988922258337142065 14767858 380 18409452475102248292 15183329 4 18341892983170338783 16628084 112 18192710038375277299 18222031 100 17632861927904921672 19319366 153 17967806120499062746 19784866 240 15769784575694413213 20157964 124 17676211269373510404 21033648 29 14635164486052196868 21150785 3 17967250923097928623 21267235 1 18272931648895310253 23522609 53 18195834927689104497 23559900 14 18271237343335038528 23569943 247 17057824918099911735 23576562 1 17968939833488623077 3004659 81 18334293137693852546 3178227 256 18409741647177175707 335352 9 18342736313168757269 3411729 13 17488161873053452296 34797466 226 16877665655937313541 4058900 60 17969499300160282691 4098825 35 17603872242622982646 4149490 64 17385444319881072770 504579 68 18337405889724792740 5758199 1 12035449415713251957 59755656 215 16917071027416473375 59755656 520 18334009502454450727 6138700 20 18272087158823620959 6328613 192 18187088372866271421 86090 222 15554184618223158100 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.16 18.52 2.59 1.48 2.54 0.43 -0.71 2.09 -9.67 -0.49 1.01 -1.13 -0.44 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 90 124 92 150 197 215 200 4 72 148 46 198 158 69 177 214 201 183 196 166 56 126 80 119 182 96 147 117 216 75 118 202 205 187 114 188 85 152 121 130 78 53 168 73 103 193 100 64 180 151 52 199 161 3 145 87 204 218 42 48 138 170 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openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 6 8 21 cation 3 7 8 20 cation 6 14 15 16 17 18 19 rings 6 22 24 25 26 27 28 rings 6 5 9 10 11 12 13 rings 6 6 8 17 18 20 21 rings 28 0 0 0 0 0 0 0 1 3