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1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 11 13 18 44 1 1 10 12 14 17 45 1 1 16 2 24 19 56 2 1 20 12 59 21 60 15 2 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 9.5207 2.5272 -1.1678 3.3786 -4.5752 -5.8587 -0.3031 -5.9028 3.6358 -2.2142 2.5283 -1.6407 4.8249 -3.4946 1.4957 1.9901 -1.1935 3.1679 0.781 -0.6982 0.5862 -4.692 6.0781 3.0519 -7.1419 -6.0166 6.3948 6.9247 4.0513 3.0313 -7.8803 -5.7716 7.558 8.0878 5.0302 4.01 8.4045 -8.8178 -7.6287 5.0096 -9.5039 -8.3147 -9.2524 3.9593 -2.4436 2.013 2.9946 -2.4475 -1.1418 4.6262 5.0153 -3.7162 -3.3447 2.0082 0.8948 1.6676 1.0391 0.4045 -1.115 0.9957 -0.3882 -7.7728 -6.8965 -7.0102 -5.3276 5.7507 6.6881 4.0741 2.2566 -4.786 -6.5228 7.8035 8.7468 5.8049 3.9937 -9.0335 -6.9055 5.771 -10.2358 -8.1199 -5.7054 -9.7871 -0.6922 0.0341 1.7964 -0.3418 -1.6737 1.9348 0.6677 -0.2305 -2.0245 -0.2856 -2.8019 -1.445 -1.7609 0.2458 -3.4724 1.323 0.8479 -0.6946 1.5967 -2.328 -2.5285 -0.6482 -1.4757 2.3877 -0.9799 0.9884 -0.1647 -2.5219 2.2278 3.5285 -0.5749 0.716 0.1 -2.2573 3.209 4.5097 -0.9463 0.4567 -1.2298 4.3499 0.8333 -0.8533 0.1782 -2.6387 -0.6309 -2.1614 -3.6074 -2.091 -1.0451 -0.9408 -2.6365 1.2261 0.3723 -4.104 -4.1574 1.2841 1.4666 2.6159 -2.8503 -2.0218 -0.1494 -0.8651 -2.0478 1.4294 1.7611 0.6581 -3.5479 1.3651 3.6643 0.2773 0.0253 1.1203 -3.0717 3.0875 5.3983 0.9702 -2.0385 5.1145 1.6347 -1.3639 1.7207 0.4708 1.6233 -0.7673 0.8137 1.3432 -0.1505 4.0854 -1.0153 1.0884 -0.3729 0.1452 -1.1077 0.981 -1.2976 0.7944 -0.1905 -0.3919 0.0314 0.1893 -1.2941 0.2107 0.5416 0.5257 -0.5181 -0.5627 0.9212 1.8859 -0.1618 -0.1516 -1.5224 0.2395 -0.3218 3.3588 0.5611 0.5713 -1.6801 0.082 0.9276 -0.2708 -1.5273 -0.8779 -1.4254 -2.6819 -2.631 0.4787 -0.8722 -1.8342 -1.6902 1.3471 1.8737 -1.9977 -1.9326 0.3554 1.8702 0.5454 -0.8031 0.6568 -2.3512 -1.1502 -0.6472 1.4109 -1.6124 1.811 0.8624 1.7521 1.5351 -0.4278 -0.4209 -2.1811 0.9894 3.5372 3.7563 0.8405 0.8577 -2.4316 0.7062 0.6618 -1.5829 -1.0015 -1.3854 -3.6204 5.0214 -3.5298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A276BE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.4495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18273208716402314351 12539747 91 17894907421345192932 12838862 33 18336255791097127410 13165053 68 16987417893120954431 13811026 1 18187643578914426501 14117953 113 18410575085096050846 14725015 67 18187642492920670456 14937079 2 18409453596420852894 16664035 7 18271801298538381472 18365409 1 17060046095171102382 21033648 29 16877941681260064391 22311459 1 18408326558084764202 24771293 8 18201164265059315906 249057 25 17917721192921433033 3178227 256 18260841380086356442 335507 130 17917999365469661267 3633792 109 18408602569873110661 4149490 64 18263654016798534483 4516262 110 18267584800643032516 58083652 198 18408890646483879905 6126387 218 18342173324745233485 9962374 69 18411130368332193630 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 838.34 30.7 4.23 2.24 36.88 3.6 -1.36 -4.45 3.94 -10.24 0.77 6.44 0.89 -2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1766.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 13 77 70 69 51 120 31 99 112 94 110 78 40 27 36 105 53 10 9 106 55 65 68 54 49 85 23 29 102 81 19 93 43 73 21 30 33 25 26 111 117 28 50 60 109 89 38 79 88 83 96 61 14 63 76 87 108 98 45 103 5 116 91 118 56 66 32 97 95 62 15 86 20 47 119 4 101 24 74 104 84 52 17 107 67 75 12 8 42 82 34 44 39 48 90 92 3 114 59 41 46 115 113 80 58 100 22 1 57 72 35 11 37 71 18 64 7 6 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 60 1 -0.19 10 0.06 12 0.14 13 0.14 14 0.06 15 0.14 16 0.42 17 0.57 18 0.66 19 0.3 2 -0.43 20 -0.29 21 -0.29 22 0.57 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 59 0.15 6 -0.68 60 0.15 61 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 29 30 35 36 40 rings 6 31 38 39 41 42 43 rings 43 3 3 0 1 1 0 0 1 6