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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 0.2551 0.9055 -3.818 -10.1898 8.3777 -2.4536 3.418 -4.7192 4.215 5.2075 -1.2008 0.6794 -0.8839 -0.0408 -0.4328 1.0445 -0.3254 2.1864 -3.6918 3.8767 5.0151 -6.1095 5.8753 -6.9963 -6.5939 5.3548 7.2364 -8.3674 -7.9651 -8.8518 6.1953 8.0771 7.5566 -10.6163 7.7802 -1.324 1.5504 -0.0769 -1.7488 0.8602 -1.2955 -0.0945 0.1802 1.3314 -0.9502 -0.8069 -2.4367 2.4977 1.9335 0.7009 3.3714 -4.4425 -6.632 -5.9702 4.2967 7.6648 -9.0534 -8.2745 5.7253 9.1368 -11.708 -10.3706 -10.23 8.5775 7.3598 7.0453 1.1431 -1.1183 -1.3603 -0.781 -3.2229 0.0853 2.5884 0.1911 3.2057 2.3704 -0.3783 1.8273 0.3854 -0.2376 1.8151 3.252 -0.8991 3.2737 -0.4521 1.3442 1.2257 -0.0563 0.0867 0.6894 -1.0457 -1.1886 0.2495 0.446 -1.2892 -0.5433 -2.301 -0.8629 -2.1381 -1.8069 -4.4973 -1.4396 1.3104 -0.1342 0.4021 -0.6986 2.3851 2.297 3.7546 3.8216 -0.2657 -1.8726 0.8849 4.2975 2.7599 -1.5426 0.6938 0.9263 1.4632 -1.6627 -1.35 1.2343 1.03 -2.0717 -3.2624 -0.73 -1.8601 -1.562 -2.7875 -5.245 -4.5651 -4.7455 -0.705 -2.474 1.159 -0.0391 0.2018 -0.0205 -0.3964 -0.3548 0.491 0.7772 0.5349 0.4782 1.8234 -0.465 1.5281 0.0848 -1.809 -0.9308 0.3413 -0.7022 0.0548 -0.2742 0.0908 -1.0509 0.5814 -0.1294 0.3483 -0.9718 0.6606 -0.116 -0.0918 0.3858 0.1658 0.8564 -0.0327 0.7845 0.8975 2.3557 2.4968 -0.0366 1.1607 2.4523 -0.3661 0.9769 -2.447 -1.6736 -0.6461 -1.1645 -1.8641 -3.3247 -1.403 -1.0005 -1.7218 1.2126 -0.3213 0.5195 -1.5792 1.3452 -0.2688 0.5861 0.7903 1.8953 0.5582 0.0323 -1.0418 0.7407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341D19000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.4655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10055352 69 8646187256287023058 10066227 49 18410855464924516499 10258705 36 18114753732428113851 10533779 47 18335149721839852683 10580692 12 18334011722488072249 11374522 155 11239412935805899858 11374522 175 18336263440529197683 11456790 92 17846505850697296761 117089 54 18196097630445042942 11719270 70 17846222184991904791 12133447 93 16660631935456457805 12592606 108 18409167696931579656 12838862 33 14764629695316257613 13947947 73 17385730196734706524 14114211 68 15357975625806238072 14142895 15 8862939472881835249 14202775 3 18260553381540490555 14216079 64 18409728448600178138 14359421 15 17677046829465719074 14617042 71 9367341552604682763 14849402 71 10953461817351597383 15475509 8 16226046703801042845 15840311 113 17822292439668677821 16664035 1 18341891909671952680 19301676 85 18334580109939442322 19301679 30 18270120094425720622 19315958 150 18340202020550876912 19841028 212 18409164399193801458 2026 5 18411134697728247847 20771845 140 16558755610951310021 21057603 238 17896877656145707463 21133410 58 18335701680413443058 21781055 127 16008746867599985853 21792938 169 18272926142500168959 4149490 64 18341055215883328727 4403749 210 9943513129825531181 45270241 37 18189623920206869196 4561138 5 17988644159605978184 474113 269 18412265000049993010 57634706 280 11959730469377114428 59682541 35 12247676093291354597 6081469 158 18187082824116762390 6204607 403 7853566950322622303 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.03 33.14 3.68 1.26 47.71 0.26 -0.25 28.17 2.37 -10.59 0.1 0.77 -0.04 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.734 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.2 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 6 9 23 8 15 12 25 11 10 16 24 17 22 21 2 7 4 26 19 18 14 13 27 20 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.56 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.68 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 47 0.37 5 -0.36 50 0.4 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 1 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 35 3 3 0 0 0 0 0 1 3