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55 56 57 58 59 60 61 62 7.1228 -11.0261 -9.8314 -9.4117 -1.8483 -0.5195 5.3665 4.3535 -4.2553 5.9992 -5.196 4.5396 4.444 5.8057 3.3912 5.0041 2.0172 8.1107 7.3314 1.3954 1.3646 0.0917 -0.5756 0.0609 9.4769 7.9437 4.8626 10.058 9.3033 -2.8486 -6.5615 -4.1761 -8.7852 -7.4394 -6.9911 -9.234 -8.337 -9.7443 -1.2616 3.4152 4.9666 3.4283 4.4584 6.0668 1.9112 1.8506 -0.4433 10.0724 7.3634 11.1141 9.7725 -2.927 -2.6146 -7.0907 -4.9477 -6.36 -10.2783 -8.6877 -0.6024 -2.067 -1.704 5.2693 -0.2002 1.563 1.356 2.9648 -1.3816 -0.8846 -4.2923 -4.3788 -1.6279 1.7548 -0.0895 -0.1034 -1.6252 0.5861 0.6119 -2.2243 0.0893 1.1519 2.1011 -0.1519 -0.1539 -0.6474 -0.8961 -0.6495 1.3577 3.2979 -3.7281 2.5505 3.5093 -0.5835 -0.0669 -0.8371 0.7706 0.7488 -0.8613 -0.0234 -0.8394 1.6427 0.1901 -1.9817 -2.0496 1.7004 -1.8239 -1.9919 0.0396 0.0321 -0.8465 0.6135 4.0536 2.7297 4.431 -0.8685 0.4854 1.368 0.5181 -1.5171 -0.0201 -1.4573 1.036 0.5058 -0.1602 -5.2684 -0.8065 0.5782 2.3765 0.9749 -0.1759 -2.5656 2.3866 0.3578 -1.1617 0.4456 0.3483 -0.0942 -0.0516 -0.0801 -0.1204 1.2384 -0.138 -0.3954 0.2729 -1.3542 1.0616 -1.3712 -0.1718 1.0446 -0.6462 0.7044 1.2619 -0.2086 0.4581 0.4541 -0.0218 -0.2266 0.3067 0.6727 -1.072 -0.7485 -1.438 1.0438 -3.1385 -0.1731 -0.9191 -0.147 2.1007 1.3575 -2.2922 2.0158 1.9867 -1.1661 1.2261 -0.3927 0.791 1.5089 0.3716 1.4953 1.1264 -1.6532 -1.0484 -2.2598 -3.3576 -2.4682 -4.075 2.3821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049BC9E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.6568 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.046 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 17386298584770852475 10625338 86 18187077352529355509 11181472 205 18201443523695556939 11607047 141 18338237038568848218 11828042 75 9294127239505515353 12089408 11 18272649056457261879 12144603 126 18343581854368406119 12522641 33 17489594454245321943 13150687 139 13542462073029828237 13553643 46 18187641448859737084 150020 25 13470682646986178207 15247644 1 9943812183496969749 15392192 104 18260545666560421234 15439362 3 17767115785766954592 1577012 14 18343016688713247183 15840311 113 18413394241853037556 1754911 235 17917995004996330069 19315958 150 18113620079672095874 20505436 4 18200869682534001998 23576562 1 16557612222259942961 24771293 8 17749384914146427118 249057 3 10807937081233480172 3178227 256 15502372352956193900 335352 9 15841556309915774724 4197921 191 18272369733084957289 44280117 145 17916863647562739343 4760202 170 17131549557351027144 54039377 194 10953454142097059909 57035037 87 18273500086957489469 6691757 9 17386004023134863803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 745.32 40.83 3.59 1.73 54.9 2.37 -0.65 -35.69 8.54 -9.81 2.38 1.76 0.55 -4.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1605.632 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 415 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 65 82 74 100 11 46 17 22 85 48 15 92 47 88 55 64 102 44 78 49 52 53 26 13 93 94 103 41 59 23 45 16 39 66 104 79 83 99 27 43 31 72 36 80 61 24 30 62 90 87 91 63 56 42 98 58 33 101 67 75 96 89 70 73 12 76 32 69 60 95 28 25 21 35 54 81 14 8 50 20 4 51 9 86 77 84 10 34 40 7 18 38 5 68 6 19 57 37 29 97 1 71 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.08 10 -0.57 11 -0.55 12 -0.09 13 0.14 14 0.33 15 -0.18 16 0.06 17 0.03 18 0.04 19 0.23 2 -0.34 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.66 28 -0.15 29 -0.15 3 -0.34 30 0.34 31 0.12 32 0.57 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 1.16 39 0.28 4 -0.34 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.36 62 0.5 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 acceptor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 27 anion 5 1 10 14 18 19 rings 6 17 20 21 22 23 24 rings 6 18 19 25 26 28 29 rings 6 31 33 34 35 36 37 rings 39 0 0 0 1 0 1 0 1 2