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2 1 14 13 15 16 55 17 2 1 17 16 56 18 57 19 2 1 19 18 20 21 61 22 2 1 22 21 62 23 63 24 2 1 24 23 64 25 26 27 1 1 26 25 65 28 69 30 2 1 29 31 32 30 28 70 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 -11.6939 -12.6532 10.3117 11.5323 11.1331 9.1152 10.1639 9.0727 10.8104 9.8931 8.0271 7.973 6.7324 5.576 5.8594 4.3402 3.0643 1.8885 0.5496 0.4685 -0.5201 -1.9228 -2.9097 -4.3144 -5.3663 -6.7639 -5.1646 -7.85 -10.3242 -9.2348 -10.3415 -11.6838 -12.9652 -12.8029 12.2766 12.0353 12.0221 10.6766 9.7132 10.7241 10.102 10.9883 11.7533 9.498 9.1138 10.7424 8.3035 8.4017 7.2665 7.4379 6.4722 6.4241 4.9618 6.4412 4.2552 3.0794 1.9101 -0.5523 0.9561 0.9591 -0.342 -2.1805 -2.6305 -4.5195 -6.9238 -5.6001 -5.6356 -4.1287 -7.7093 -9.3587 -9.3825 -11.0698 -10.6273 -13.6749 -13.3377 -12.0817 -12.4137 -13.7578 -0.621 1.2991 -0.2109 0.7441 2.2031 0.3019 2.579 1.5595 -1.5943 -0.3318 -0.6441 2.1248 -0.2955 -1.1815 -2.6358 -0.6463 -1.3244 -0.6839 -1.2731 -2.7508 -0.4637 -0.8228 0.0715 -0.2819 0.5454 0.1503 2.0154 0.9278 1.2814 0.5029 2.7595 0.6705 -1.2781 -2.6963 0.5008 0.6057 2.8418 2.3916 3.5463 2.7248 -2.397 -1.5976 -1.8636 0.6121 -1.0908 -0.6248 -1.6636 2.8004 2.7067 1.3672 0.7232 -2.7418 -3.2479 -3.0793 0.4214 -2.387 0.3857 -3.1304 -3.3259 -2.9814 0.5922 -1.8563 1.0976 -1.334 -0.9086 2.3025 2.6118 2.3523 1.9841 -0.556 3.1527 2.9922 3.3056 -0.738 -1.2915 -3.2436 -2.6995 -3.229 -0.397 0.4345 -0.7767 -0.6726 -0.8025 0.0588 0.308 0.5663 -0.2918 -2.26 0.244 1.4353 0.1774 0.3511 0.6343 0.2481 0.3824 0.2587 0.3766 0.6681 0.2196 0.2929 0.1189 0.19 0.0292 0.1083 -0.2241 -0.0425 -0.1087 0.0424 -0.379 0.0298 -0.3581 -0.8618 -1.4415 0.2948 -0.7452 -1.7809 0.0527 1.2406 -0.5238 0.7899 -0.7833 -2.6508 -2.396 -2.888 0.4859 2.1856 0.8353 2.0132 -0.1031 1.5673 0.7427 -0.1816 0.0413 0.591 0.0489 0.7446 -0.1272 1.6205 0.0114 0.498 -0.0874 0.3867 0.3117 -1.1889 0.5668 -0.2588 -0.2439 0.2637 -0.7229 -1.1641 0.526 -0.9947 0.6723 -0.246 -1.8853 -0.8453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061875F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.9288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10168742 298 13758355604907712692 11061554 47 17894909595094490685 11211813 74 18410576189767289002 12013929 94 18413107282941749611 12498461 61 11242266160496653289 12522641 33 17989208127302961846 12559415 86 15697729121388943105 12664476 115 17385442120298699453 131240 100 18272088331634393267 14251764 46 18334294245526233611 14251920 17 18408040727894488745 14344974 52 18342455959025484571 15061470 23 18114179701922492669 15145343 36 18131064987757628487 15247644 1 11095881566534008436 155225 1 18334013887135453360 15890870 6 18411138026269646235 16728433 110 18334294258516851325 1754911 235 18201999941552275630 20105231 36 10735872868371263953 21026386 69 17458617884179071052 21362267 2 18270384066757793808 232437 2 18411417290345677003 3092352 35 17704072876530839782 3991529 128 17022625287146576788 44389302 135 11386367041086867432 57303763 39 18201153356861048031 59584819 99 14996863125898096334 6673363 416 18342457016279309073 67123 10 18410572865088276547 9663363 56 15285358414772774095 9937071 3 9223228555626526260 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.97 69.11 2.68 0.98 103.42 0.13 0.29 18.45 15.4 0 -0.18 -2.34 0.01 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1375.464 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 25 2 61 37 23 4 5 12 59 65 24 36 47 50 54 53 43 66 51 26 29 22 44 3 13 30 33 17 42 45 31 49 9 14 32 21 7 57 62 15 8 6 35 56 16 63 46 27 64 60 20 11 40 18 19 34 28 58 52 55 10 38 39 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.43 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.12 3 0.14 30 -0.15 31 0.14 32 0.71 33 0.28 47 0.15 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.14 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.14 70 0.15 8 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 27 hydrophobe 1 31 hydrophobe 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings 34 0 0 0 8 8 0 0 1 1