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2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 14 10 18 16 47 2 1 15 10 20 21 48 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 2.4817 6.1401 6.0844 7.589 3.6647 5.7663 4.2503 -6.2716 0.4937 -7.5914 -4.797 -3.0806 0.5657 -7.0466 -6.7008 -8.2108 -8.9246 -5.8207 -9.4376 -5.2446 -7.1262 -3.4434 -2.5476 -1.1923 -0.7801 -1.7549 -0.2354 2.6636 1.1666 0.3107 1.391 3.6284 0.1363 3.0108 2.8175 1.2287 3.651 4.4824 -0.0645 1.0542 1.6003 4.5279 5.3593 5.382 6.2715 4.5523 -6.7536 -6.7265 -8.2569 -8.1407 -9.5766 -8.8757 -5.4329 -6.0898 -10.2768 -9.7577 -4.599 -5.1601 -7.0525 -8.1519 -2.8694 -6.5532 -1.5029 1.9378 0.7263 2.062 -0.2907 4.0734 2.435 2.7848 3.7609 2.8269 2.0109 2.9733 4.4934 1.663 0.4541 0.209 -1.138 1.3413 6.0649 -3.778 2.1243 0.0101 0.7707 -2.1966 -2.4205 -3.1658 -2.8952 2.1024 -0.3852 0.409 1.9679 1.6958 0.7992 -0.9659 1.7836 -0.0457 1.4283 0.9384 -0.9599 -2.3989 0.7338 -0.2428 0.0672 1.3265 2.2328 -0.9384 2.5238 2.0891 -1.8382 1.685 1.4213 -0.9977 2.7867 3.8915 -2.7974 0.1952 1.6454 -1.8058 -1.957 -2.8568 -0.807 0.6433 -0.5829 0.8823 -2.1182 0.4699 -0.3686 2.2431 2.5858 -0.9212 0.4412 2.2215 1.8919 1.5354 0.4146 -1.409 -1.5673 -3.0516 -2.4364 -1.2202 -3.8055 3.2365 2.6032 1.6247 0.8261 -0.3178 3.028 3.6346 1.9352 4.3688 3.9011 4.5698 0.0059 2.5907 -3.5074 -2.5854 -0.8479 -1.9782 -2.0058 -1.3646 2.1676 2.3489 2.8294 1.456 -2.8499 -2.3627 -0.9934 -1.9979 -2.2733 0.3528 0.1286 -0.3155 0.0144 1.0372 -0.6559 1.1679 -0.1491 0.3648 0.8841 -0.1492 -0.9864 0.1004 0.5052 0.4817 0.06 -0.3248 0.9009 -1.3117 -1.2327 -0.0144 1.2609 -0.8552 2.244 -2.8052 -0.6043 0.4135 -1.5197 0.2246 -1.4613 2.6718 1.7565 -1.1043 0.6399 -0.0245 1.795 -1.8145 2.0433 -1.5792 2.1601 0.4233 -0.2195 -1.1312 1.0166 -0.5927 0.5157 1.7931 -0.9144 0.7615 -0.1094 -1.3663 0.8515 -2.1914 -0.6545 1.4018 2.1279 1.2498 2.9774 -2.9336 -3.1977 -3.457 -0.9021 0.4814 -0.9107 -2.3474 0.7546 -0.285 -2.0307 -1.9138 -1.5889 3.718 0.2997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F51CF300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 166.4274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18188216510414606836 11135926 11 18261945320089262335 11991303 11 15285931320365280491 12156800 1 16545727580354642198 12522641 24 17846778477492679786 12522641 33 18342740749690613036 1361 2 18411427189354056302 13692114 37 18187084000832521587 13782708 43 16343424020722901151 13811026 1 18411423924835792235 14725015 67 18187081733295510336 15001296 14 18336546118412508871 15328829 1 18341339903569040745 15840311 113 18060423482342726501 21781051 124 16878526599512191737 21814621 53 17632016321484717841 24771293 8 18410287051583043936 3178227 256 17894630365731567360 335507 130 18341896346625986795 4093350 32 17989207010315480475 504579 68 18341321272343490047 513532 50 18339361864971009778 57527358 35 17273711853692662040 57527452 28 17240196609322391768 99344 41 18272369806241793215 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 864.08 22.28 3.89 2.42 44.27 0.74 -0.09 -1.09 3.07 -3.44 -0.89 -3.97 0.91 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1879.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 474.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 12 17 21 25 24 11 4 6 20 10 23 3 22 19 13 14 15 16 5 9 18 2 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 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 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings 46 2 2 0 0 0 0 0 1 1