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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -1.6128 0.963 2.9185 8.5651 0.4033 1.9893 4.1725 0.3982 -1.0664 -0.7641 0.6975 -2.2209 -0.4147 1.086 2.0788 -2.8269 -2.657 3.0352 -3.869 -3.6991 -4.3052 -7.3694 -8.7295 -7.3272 -8.0111 -8.9091 -5.3724 5.3759 -6.2694 6.3902 5.5469 7.5754 6.7322 7.7465 9.7498 1.079 -1.205 -1.4624 -0.024 0.7328 0.2461 0.0749 3.0729 1.9256 -2.493 -2.1937 -1.3577 -4.3308 -4.0244 4.1467 -7.3182 -7.9092 -6.3157 -8.8167 -9.5151 -7.2662 -8.5822 -9.9572 -8.5986 6.2643 4.8227 6.8674 8.6409 9.5441 10.2641 10.4285 5.6724 2.7613 -0.7002 -1.8677 2.6878 0.5423 -0.3325 2.1127 2.5949 3.5132 0.6357 1.5739 4.9505 2.2762 1.157 1.0925 1.1325 -0.2035 0.1697 0.2097 -0.2717 -2.9866 -2.298 -3.7638 -2.8581 -1.9146 -1.2174 -1.0132 -2.0126 -1.1066 -1.5881 -1.7752 -2.2566 -2.35 -2.566 2.6457 3.2024 3.4599 0.0819 0.1688 5.051 5.4152 1.5931 0.3592 1.4279 1.4641 6.5942 -0.1969 -0.1296 0.0353 -3.6661 -4.6884 -4.042 -1.4297 -3.0106 -2.279 -3.4427 -1.9942 -0.8763 -0.6608 -1.5487 -2.7012 -2.8825 -3.6198 -2.0651 -2.5426 -0.2468 2.74 -1.7292 1.4597 0.5129 -0.0068 0.1947 -0.8173 -0.8916 0.3097 -0.7029 -0.7926 0.0133 1.6177 1.3337 -1.953 0.4568 -0.6066 -1.8642 0.5455 -0.6149 -0.3556 -0.2876 0.9572 1.9794 1.1799 -0.524 -0.1168 -0.4478 0.8362 -1.3763 0.5299 -1.6824 -0.7295 1.0793 -1.4938 -1.8019 1.1513 -0.0934 -1.6911 -0.8545 0.8758 1.4706 2.0679 -2.9311 1.3799 -0.4224 -2.7779 1.5262 1.1388 -1.2134 0.8539 1.2715 -0.9492 -0.569 2.5375 2.7079 1.4857 1.3454 1.8201 -2.1764 -2.6644 -1.0343 0.8632 0.2521 1.9382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039662CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18260264153657421138 10411042 1 18410291428170692261 105312 117 8358244965304476664 10864689 126 18187921825068267227 11059845 2 17702126698501190169 11409948 41 15430584062612243306 117089 54 18410299116304447007 12013929 94 18336544929561746642 12047536 79 14332310475911551487 12342043 65 18338228371277092877 12758862 65 18200882871661194890 13150687 139 12685089263672121370 13248334 5 17977949313029249397 13530399 1 12535048872798811282 13631057 29 18262233322935994122 13673619 4 18334858342388722213 14068700 675 18259987054639753716 14359421 15 17821441370583044507 14664723 55 8286200582443987838 14931854 50 13334731336730537623 15324884 4 18053344865228371221 15350500 55 11095891458254731403 15510800 12 18410571803429923363 15773216 30 18044100283357839212 15803439 3 14201119024311728041 16990366 60 18336828696652813723 19246450 95 17489316244456377915 19303781 99 18336815468311681350 19841028 212 18261395588984881398 2026 5 18187360983326791874 21792965 68 9655282744545275433 21987483 16 18334569158505280914 22149856 69 17418103092154190390 22899556 10 17259906217785433320 23523787 8 14562525210891104777 23569917 315 18266179428021594086 23569943 247 18335423521895355291 23729398 52 18192717971291312284 25242607 90 18342171202472882771 25269216 80 15430033276227573879 255183 451 18410857706655131429 2747138 104 18273214162853479102 3383291 50 18412262856682945127 3418910 222 18271807892489437392 4015057 19 16226634892037694532 4330586 98 17240776115694613834 4461854 278 17704356593069549614 4516262 110 9439138516165139107 54039377 194 18334295370401918774 5470011 282 17458350783259634023 5718773 13 18408885161451810055 5719381 82 18259702298192308803 636775 8 18410296879027503846 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 28.23 5.66 1.78 8.91 6.57 0.3 -51.28 6.75 -4.17 1.22 0.23 -0.03 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1467.04 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 55 45 87 58 25 73 82 49 34 30 54 27 42 85 72 21 64 31 86 67 56 53 66 80 46 32 78 51 40 63 33 57 83 39 65 37 29 76 26 50 22 75 61 48 41 8 19 35 79 24 44 59 16 62 38 12 68 14 52 36 18 15 20 7 81 23 74 47 84 77 13 70 69 3 71 10 17 9 43 11 60 4 6 2 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 22 23 24 25 26 rings 6 12 16 17 19 20 21 rings 6 28 30 31 32 33 34 rings 6 5 6 8 11 14 15 rings 35 3 3 0 0 0 0 0 1 4