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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 8 14 2 1 7 6 12 9 36 2 1 8 6 10 13 37 1 1 12 7 17 18 44 1 1 29 3 25 31 71 1 1 30 4 28 31 72 1 1 31 2 29 30 73 1 1 13 8 16 19 57 22 2 1 22 19 62 24 25 28 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 9.1633 -6.7092 -6.804 -3.9651 -9.1289 2.5523 3.7046 1.5249 2.9898 1.5423 2.9194 4.8139 0.2329 2.0405 1.8273 0.3979 5.8862 5.4335 -0.9839 6.5795 7.5849 -2.2059 8.2946 -3.4244 -4.6792 9.1584 7.3136 -3.6306 -5.5914 -4.598 -5.8903 -3.052 -7.0587 -7.9092 -8.3287 4.143 1.9326 3.4829 2.9848 1.2577 0.854 3.1083 3.8355 4.3909 1.8037 1.1331 2.7751 1.9109 2.0226 0.1324 -0.2561 6.6478 5.4304 4.7796 6.3401 5.7337 -1.0095 5.8354 7.0902 8.3444 7.0763 -2.1549 -4.451 -5.2166 9.883 8.5578 9.7431 6.6556 6.6933 7.8475 -5.1069 -4.7587 -6.4638 9.6291 -3.2402 -2.4201 -7.3673 -4.5817 -7.6069 -6.1936 -7.3647 -8.7953 -8.9103 -7.4572 -9.9167 -3.1147 -0.2646 2.2681 -0.7729 -3.5365 1.3845 0.3572 0.7508 -1.0102 -0.7352 2.8087 0.4331 1.5245 1.4589 3.4694 3.0309 -0.661 1.8326 0.9626 -0.6708 -1.8243 1.7263 -1.9777 1.1644 1.9971 -0.7644 -2.2752 -0.2826 1.5227 -0.8093 0.0183 -1.1006 -1.6389 -1.9069 -3.3645 0.5062 0.81 -1.699 -1.4869 -1.3676 -0.9599 3.4697 2.8049 0.2525 0.4717 2.0638 1.9155 4.5599 3.228 3.4278 3.5042 -0.5466 -1.6435 2.5746 1.8249 2.173 -0.115 -0.7861 0.284 -1.708 -2.7691 2.81 3.0607 1.9474 -0.5621 0.1358 -0.949 -1.4272 -3.1462 -2.524 1.7405 -1.8737 -0.2535 -3.2152 -2.1697 -0.7431 1.9519 -1.1599 -1.9197 -2.2908 -1.6104 -1.2593 -3.6749 -4.0203 -2.9752 -1.1025 -0.2249 -1.4126 -2.5639 2.3185 0.9128 0.7709 -0.0578 0.7542 0.3142 0.4325 1.8102 -0.0932 2.3749 -0.4308 -0.0848 1.6231 1.8413 -0.1396 0.2546 0.161 -0.1842 -1.1998 -0.2307 -0.321 -1.5506 -2.3344 -0.2405 -1.4547 -1.2836 -1.3597 0.654 -0.1708 1.0609 1.1571 -0.226 -1.0806 0.0596 1.7412 -0.5335 1.1372 1.2862 -0.1682 2.8072 2.7841 2.4609 3.0447 -0.3519 -1.4846 0.902 -0.826 2.4057 1.798 2.2999 2.4585 0.8458 -0.223 -0.537 0.095 0.9462 0.3978 -0.1717 -0.4681 0.6357 -0.7538 -1.7119 -2.4594 -2.5462 -2.094 -3.2592 -2.415 -1.1229 -2.2566 -1.9503 0.6319 1.4605 -2.1393 -3.2089 -1.0775 -0.0543 1.9667 1.0471 0.2834 1.2446 2.2185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062404600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.8893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.198 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 18060707194771071714 11456790 92 16988850492495013571 11672396 43 18342176687187791811 11761917 87 17703797989949584710 11828532 37 18411705392150872990 13673619 4 17917424286491399936 13782708 43 17917419892644747948 14117953 113 18340753854706761469 14556957 393 17023758780297532876 15183329 4 15285631071379824681 15352257 5 17703503321244511958 15510800 12 18341618117911439386 16991971 28 18411697677877834996 18608769 82 18115300211481848875 19315958 150 17845924235032408080 20105231 36 18410013247513259315 2026 5 18058450911961316190 20982279 24 17917442982025422038 21267235 1 18410572894372429737 21781051 124 18411705396182271446 21792934 111 10519716574990201296 23522609 53 16082487739876484676 23559900 14 18338217371639410297 23569943 247 17680409070875671266 23576562 1 17676775352412867116 25269216 80 17458067071353612539 3383291 50 18187354489652303723 4461854 278 18130507538887901399 54039377 194 18412830196355803855 6289498 60 12247683794179156195 636775 8 18259708908579318419 9831232 110 18130784500728579334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 690.94 29.51 3.77 1.99 0.68 0.29 -0.05 32.92 3.66 -1.35 -0.25 0.49 0.79 7.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1410.884 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 11 25 26 29 15 22 27 18 21 28 13 12 4 16 6 24 8 7 14 17 20 3 9 2 10 23 19 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 13 -0.28 16 0.14 19 -0.15 2 -0.56 22 -0.15 23 0.28 24 -0.14 25 0.14 28 -0.14 29 0.28 3 -0.68 30 0.42 31 0.28 32 -0.3 33 0.28 35 0.28 4 -0.68 5 -0.68 57 0.15 62 0.15 74 0.4 75 0.15 76 0.15 77 0.4 78 0.4 8 0.14 85 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 23 26 27 hydrophobe 4 12 17 20 21 hydrophobe 5 6 7 8 9 10 rings 6 24 25 28 29 30 31 rings 6 6 8 11 13 15 16 rings 35 7 7 0 2 2 0 0 1 1