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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.0625 2.9286 -3.3966 4.0486 -6.3227 -2.218 -5.2574 7.3017 6.3625 -1.9917 -3.2228 -1.3577 8.5996 7.4635 4.9303 -2.2622 -4.3428 -1.4899 -7.3279 -0.0244 -0.1214 -7.8588 9.2326 8.3888 -5.3383 -2.0229 2.7099 0.6854 0.6328 0.1481 -8.4411 2.0526 2 -0.7872 -6.7637 6.4541 6.5286 9.2829 8.4609 7.7886 6.497 4.7534 4.7253 -3.9723 -4.8812 -6.9078 0.6226 -8.2966 -8.6515 10.1554 9.5324 8.6105 8.3071 9.4409 8.1216 -2.7534 0.163 0.0687 1.0994 -8.8656 -9.2441 -8.0575 -0.5506 -6.2886 -7.1871 -5.99 0.3664 2.6346 -2.3938 1.704 0.914 1.6138 -0.2218 0.1334 1.164 -0.7118 -1.0464 -1.9338 0.7217 -0.8755 0.6725 -2.937 -0.257 0.6248 1.349 0.9111 -2.3024 2.7136 1.3903 -1.9931 0.1268 -4.2975 1.4436 0.5956 1.4928 -3.6636 0.3108 0.862 1.7591 -4.6415 3.7711 2.0589 1.5066 -0.0129 1.4694 -0.4694 -1.3534 -0.225 0.4115 0.6608 -0.8354 1.4666 -1.5693 2.6332 3.0459 1.8879 0.6842 2.1714 -2.8378 -1.6928 -2.364 -5.0499 0.1467 1.7315 -3.962 0.1544 0.6151 -0.6593 -5.6897 3.887 4.7385 3.5131 3.0478 -2.616 0.6187 0.2722 0.6003 -0.2327 -1.1003 -0.4408 -0.024 0.109 0.6236 -0.2387 -0.7806 0.609 -0.1617 0.0939 1.1586 -0.0292 -0.3211 0.0511 -0.7975 0.123 0.4279 0.1586 0.0696 -0.0906 0.1998 1.2096 -1.0331 -0.9949 -0.3608 1.2839 -0.9587 -0.6468 0.1711 -0.6546 1.0058 -1.2196 -1.5724 1.5734 0.8041 0.4374 -1.2066 1.6276 1.9179 -1.3285 -1.0897 1.1256 -0.5572 0.1053 1.2072 0.8735 0.8519 0.1542 -0.8371 0.1816 2.0517 -1.9322 -1.4282 0.637 -1.0393 -0.694 -0.8121 -0.8083 0.4594 0.901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00960B7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.924 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18113334237130305616 11135926 11 16081634678499479832 11331351 85 18040433326470017380 11524674 6 17632297904231061854 117089 54 17684660114296489146 11796584 16 18200319943814956414 12107183 9 18334016128976682276 12144603 126 18040723602177205844 12202916 173 17561366175423583892 12643181 29 18341330089447429970 14017579 104 18201423823119083576 14117953 113 18408325484036557133 14394314 77 18261671567321240508 15064986 96 18336837420095538459 15230672 131 18410290303358830674 15320295 40 16056876914641181842 15439362 3 18267869381233635619 18603816 31 17846205705054924726 19309040 13 16446473608704637454 20554085 129 18060125545178208115 21133665 82 18411421709244720766 21781055 127 18270972254154700737 23559900 14 18128249181017273032 23569917 315 18339082696197214471 249057 3 18334013930080280484 335352 9 18410574011069136669 3388396 114 18057309601959962105 3633792 109 18201724998535201993 4017518 198 18273217508005879318 5265222 85 18340768255452211224 59521270 166 18335139769989372012 6371380 46 18202560691997326992 6691757 9 18059587909466915939 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 709.83 24.23 4.53 1.71 14.11 4.83 -0.56 -14.24 -0.78 -4.81 1.87 2.1 -0.77 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1453.027 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 420.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 49 8 32 16 43 27 42 40 30 54 10 37 31 44 19 34 36 3 9 29 48 47 33 24 14 23 20 38 57 55 12 17 13 45 39 25 22 50 28 53 2 11 26 15 41 4 52 5 21 46 56 35 51 7 18 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.09 11 -0.04 13 0.27 14 0.27 15 0.28 16 0.14 17 0.24 18 0.57 19 0.28 2 -0.08 20 0.09 21 -0.15 25 0.66 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.28 30 -0.15 32 0.08 33 0.08 34 -0.15 4 -0.36 47 0.15 5 -0.43 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 63 0.15 7 -0.57 8 -0.81 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 3 10 11 12 16 rings 6 12 16 21 26 30 34 rings 6 20 27 28 29 32 33 rings 35 1 1 0 0 0 0 0 1 1