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7.1423 7.9811 -7.0722 -6.6875 -7.7378 -7.2919 -5.2876 -4.9125 -9.5126 -9.0369 -4.313 -4.7176 -9.5795 -10.0876 -2.9365 -2.5741 -11.356 -12.0365 -11.8692 -0.6905 -0.5222 1.8661 3.3689 5.7988 5.1723 8.1438 7.5244 9.0164 -1.818 0.9107 -1.6853 -0.1795 0.9937 0.1861 0.6481 -1.0124 1.8723 -0.6709 1.5455 -1.5953 -1.1458 -0.229 -0.4525 -2.5126 -2.2916 -0.891 0.3674 0.7617 1.1482 0.9548 0.9422 1.3285 1.3158 1.5089 -0.9996 -0.5549 1.3435 1.8275 0.5426 1.0104 -0.1519 0.2655 -1.3639 -1.8557 2.6794 2.2442 -0.3757 0.1692 1.203 2.4336 0.7616 0.2672 -3.4036 -3.0182 2.0894 0.8137 0.8007 1.4777 1.4574 1.7998 0.5747 1.1113 -1.0437 -0.0198 0.0662 0.4022 -0.4253 0.2751 -0.3853 0.7315 -0.9082 0.331 -0.1653 0.5879 0.8376 -0.4228 -0.6733 -0.4128 0.1561 -0.0502 0.8562 1.0475 -1.3431 0.8522 -1.5387 -0.4409 0.6094 -1.0506 1.1046 -0.5288 1.4393 -0.2209 0.196 -1.4517 -0.764 0.8671 -0.9904 0.6429 1.7871 0.1204 -1.9471 -0.8691 -0.3065 1.451 -0.8182 -1.262 1.3092 2.0632 -2.2104 1.7067 -2.5454 -0.5932 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04356AE200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17603867810612235657 10533779 47 14707198886180498041 106641 1 11674877818905170150 11409948 41 16271376201460749278 11534866 41 8862948281317440568 11607047 141 17386277671931990914 11607047 74 12894201054863697403 12539745 222 8214153962954583359 12838862 33 17988918994636036192 14026016 60 15984553195591772460 14117953 113 18341617035426908020 14251920 17 18334856118503296781 14344974 52 18130781309615519601 14931854 50 17703795799515796345 150020 25 17274818095555159651 15183329 4 17918000472568501170 15247644 1 12103853345613904452 15350500 55 18334574621444893317 155225 1 18260828186353316485 15690457 1 12247684863546183132 15706992 2 17095535001525003493 15840311 113 17968096391589490994 16087824 20 18408040714794075716 1754911 235 17703788124958065485 1818759 1 11600003263514088853 18335252 114 17989208139796719480 2026 5 11383846939230252133 20721686 124 18059859441573939542 21150785 3 15769781264364188282 21521239 73 15841283583940485606 21792934 111 18272364262293621690 22149856 69 12685082666771263366 22224240 67 14707204456710330761 23524908 199 18060145302144022230 23559900 14 17202770453320330522 23576562 1 17059480976775659801 246663 6 10519988171209828137 24771293 8 18187645783393452149 306946 40 17632004343517138872 3178227 256 12179843918360124480 335352 9 18060147561702773740 4073 2 18333736815134068771 45377200 153 15123212383237585413 5104073 3 12469727964690747636 54039377 194 10952051165444582473 57828716 8 14045748089660488180 58260988 393 15647325321283856580 59682541 35 11241969313266695100 59755656 215 18059582403735242202 636775 72 18114180801661318165 9953998 17 14996285843021680369 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.46 32.57 2.19 1.11 83.01 0.87 -0.13 -30.05 -8.45 0.16 -0.42 -1.42 -0.22 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 89 15 25 65 38 72 97 47 51 41 10 96 64 62 19 77 26 40 68 87 30 54 12 23 35 31 28 4 7 90 34 83 32 71 27 29 13 61 43 85 79 59 50 57 69 63 86 98 88 94 60 93 33 5 55 91 80 20 9 22 36 14 76 58 37 92 74 46 48 67 8 6 53 42 18 75 45 24 95 66 70 2 11 21 49 3 52 16 17 84 56 44 39 82 81 78 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.28 12 0.08 13 0.09 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.47 19 -0.01 2 -0.16 20 0.03 21 -0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 12 13 14 15 16 17 rings 6 2 13 14 18 19 21 rings 6 20 22 23 24 25 26 rings 26 0 0 0 0 0 0 0 1 1