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1.0905 -3.5963 -5.8855 3.3504 5.7297 -6.3788 3.1526 2.2798 4.6048 2.797 3.0146 2.0127 0.5421 -0.0603 -0.2461 -2.2392 6.8733 -1.4509 -1.6368 7.5337 7.3471 1.7003 -4.3265 8.6679 8.4813 -5.6177 9.1416 -7.6376 -8.2679 -8.2478 -9.5083 -9.4882 -10.1185 2.2422 3.9995 2.8936 3.9096 2.4476 0.541 0.2099 -1.9148 -2.214 7.1741 6.8412 -3.7794 -4.5622 0.8139 1.5454 2.5657 9.1823 8.8504 10.0248 -6.0016 -7.8034 -7.8222 -9.9992 -9.9644 -11.0842 -0.9727 3.2164 0.4424 -2.1735 -1.5101 1.0714 1.2075 0.0754 2.3719 0.2336 0.6084 -1.011 3.4722 -2.0128 -2.0548 -2.5631 -1.5863 -2.1346 0.5076 -2.603 -1.6261 -0.3493 0.6702 4.2253 -1.1665 -1.0435 -0.0239 -0.8963 -0.8808 0.5832 1.566 0.1015 2.0672 0.6026 1.5854 2.324 2.5884 4.4367 3.5162 -2.9015 -2.9318 -1.1925 -2.9998 -1.2765 -0.4812 1.3373 -0.2156 -1.5199 3.9787 5.2002 4.2626 -1.7103 0.103 -1.4212 0.4796 1.9503 -0.6568 2.8324 0.2285 1.9756 0.2192 0.3916 -0.7316 0.0897 -0.9813 -0.8324 -0.6927 0.6843 -1.4561 -0.5333 -0.509 0.0912 -0.4198 0.4918 0.3863 -0.7644 1.4374 0.1869 -0.268 -0.8642 1.3377 -1.1486 1.0337 1.377 0.7885 -0.7274 1.455 0.0471 0.5744 0.2844 1.0476 -0.8737 0.6528 -1.2687 -0.5054 -2.0642 -2.1158 -0.9261 0.212 0.9449 -1.5919 2.3426 -1.7632 2.1886 -2.1658 1.727 0.8286 1.7983 1.9675 0.9049 2.0458 -1.4132 2.4684 0.9024 1.5389 1.9522 -1.5157 1.2469 -2.1704 -0.8129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00612E4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.0979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 16805037419933752916 10209105 3 18264208020746995750 10483366 6 18342459244786704041 10533779 47 15864346892204527274 11410812 94 16128103243734527323 11456790 92 18186804703018770152 11497681 19 9871483009848356945 12664476 115 17676482840118778533 14117953 113 18343027683444039686 14395042 24 18334005065763498144 14400156 260 18113334237605130088 15320295 40 17632579353015916816 15444296 9 18260548900796753111 16087824 20 18407762521688746396 17852330 162 14763765559646976706 1818759 1 8574711312790849323 18335252 114 18413108346901155391 19302320 297 17821734948312695573 20105231 36 11746930976299955896 21591340 7 18410288142689489823 21647283 7 17895483634769397681 21792934 111 18410851037478275530 23389318 12 12607402208844596922 23524908 199 18059862710381343278 23576562 1 17560223860800328643 24893992 56 18260269694053585979 2838139 119 18339927133963879103 306946 40 17274810377525361866 3552219 110 13190341257821131862 3633792 109 18130794434366312678 4461854 278 11458430128604348929 54039377 194 9151172056678502563 57303763 176 18270122279778266000 57303763 39 12396884210621180744 6698420 124 17894633698678865522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 685.71 33.99 3.56 1.3 45.8 2.84 -0.1 12.37 1.37 -0.06 -0.46 -0.27 0.21 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1466.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 59 77 64 29 24 85 18 74 44 19 57 69 51 65 35 21 56 34 6 60 71 26 72 68 45 62 73 38 66 82 58 11 13 31 42 75 40 36 16 50 25 30 43 49 27 2 8 80 22 78 54 84 70 83 7 12 15 86 48 23 9 76 33 79 37 17 67 39 63 41 20 55 32 47 14 52 28 4 53 3 46 10 61 5 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.24 10 0.62 11 0.65 12 0.12 13 0.28 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 0.18 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.34 26 -0.15 27 -0.15 28 0.57 29 -0.15 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 7 -0.63 8 -0.55 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 15 16 17 18 20 21 rings 6 19 22 23 26 27 29 rings 6 30 31 32 33 34 35 rings 35 0 0 0 1 1 0 0 1 2