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52 53 54 55 56 57 58 59 60 61 62 63 64 -3.1723 -0.2695 -2.7218 -3.9967 -3.8372 1.7767 2.8529 6.8427 -3.9341 -3.4008 4.5158 -4.8335 -5.5188 -4.0284 -3.1284 -4.5717 -3.973 -1.7499 -2.5469 -1.5729 0.6134 -1.1016 -0.2038 2.0457 -0.393 -0.4737 0.9328 1.5473 0.8701 2.5888 2.8865 3.9726 2.9913 4.2704 4.8135 5.8677 6.0397 -5.612 -3.4228 -4.7428 -6.3374 -5.9816 -5.1595 -3.814 -2.3244 -2.6802 -3.6195 -2.6772 -2.8875 -2.3787 0.1546 -0.8609 -1.0273 1.3584 1.941 2.4817 3.2975 3.7755 4.9241 5.8929 3.8371 5.5093 5.6422 7.101 3.2319 2.8485 3.6759 4.0791 -1.6616 -2.7937 -2.4479 0.4851 1.705 -2.9786 0.2684 -1.0702 0.0334 -0.5028 0.6642 1.1749 -1.9139 2.7659 -3.9533 2.3419 2.3158 -3.5486 2.081 2.1701 -3.3765 -3.3471 -3.0052 -2.8079 -2.971 1.2898 2.9097 1.1488 -2.4405 2.7691 1.8885 -0.0047 -1.0234 -1.7352 -1.2604 -0.1373 0.4428 -0.3663 1.9591 0.8289 0.2997 1.0822 -3.1294 -4.907 -4.0955 2.2358 1.7394 -3.5268 -3.4854 -2.8145 0.6995 3.6029 -1.4373 -3.1529 3.3459 1.8333 -0.235 -1.9439 -0.6247 -1.2518 0.6258 0.5468 1.9268 -0.2084 -1.369 -2.2421 -0.1138 0.951 0.7904 0.5005 1.2632 0.7201 -0.0875 1.8908 1.4902 -0.4485 -0.1746 -0.3097 -0.1391 -1.6084 -0.8202 -0.0956 -1.904 -0.7126 -1.2871 1.1461 -1.1957 0.0196 1.2106 0.2233 -1.5444 0.3273 -1.5492 -1.4402 -0.5046 1.5115 2.6103 1.1182 2.3983 2.6413 0.5198 -0.9979 -0.9363 -1.1537 0.842 2.3976 1.4804 0.3845 -1.171 -2.3226 -2.8672 -2.254 2.0717 2.1658 0.869 -2.2781 -1.8674 -1.8297 -2.0881 -0.4833 1.8309 2.3503 3.5478 2.7415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308BC3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10622 236 18129953260303774977 10653451 467 17613728428786791390 10864689 126 17762049248431760686 10939801 23 18196374715669414288 11513181 2 18114175363098527007 12422481 6 18409175407057720322 12788726 201 18193550065606811244 12978246 48 18411415073092460883 13122387 1 16755775214537888967 13165053 182 6119366746172527778 13165054 160 18121776399558209993 14068700 675 17753337474513521055 14117953 113 18341337759641569781 14395042 24 18190736428901652491 14725015 67 17545594562029691511 15001296 14 18125718980890483185 15264996 142 18130212822916751826 15968369 153 18186801331569890142 15975801 100 17632003248252616116 18738133 556 10057368863923534272 20764821 26 18269540779839741068 21133410 38 18114737261543835785 21133410 90 17459475446368291904 238918 7 18260264136081087662 24941158 1 16516517966845332878 338550 245 18413105061419862116 354706 109 18122368987967072248 373842 8 18341049601532819978 4403749 210 18339659888230261496 463206 1 18194114123861897771 5085150 59 18337685173661767097 6176135 31 18338229470503949217 6287921 2 18262787600965641199 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.98 12.27 6.47 1.95 8.91 1.65 -0.22 -2.56 -5.42 -2.87 1.23 1.46 0.18 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1535.332 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.9 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 1 95 10 25 50 120 6 71 125 110 78 90 103 74 101 65 56 123 84 129 26 115 121 100 68 4 60 8 114 3 124 104 35 93 48 111 113 98 5 67 108 102 66 57 18 30 38 59 91 7 11 112 117 106 109 42 69 43 40 88 29 79 58 47 94 61 122 45 116 23 72 85 70 73 49 87 37 27 36 17 54 83 92 64 119 13 77 22 86 97 82 99 76 14 16 126 127 52 2 55 107 128 96 51 24 21 89 41 80 34 53 44 39 75 81 31 9 105 63 118 12 28 20 46 33 19 62 15 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 1.5 10 -0.73 11 -0.55 12 0.06 15 0.36 16 0.36 17 0.57 18 -0.02 19 0.44 2 -0.08 20 -0.15 21 -0.01 22 -0.14 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.12 33 0.56 34 -0.15 35 -0.15 36 0.57 37 0.06 4 -0.65 47 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 59 0.15 6 -0.36 60 0.15 61 0.37 7 -0.36 8 -0.57 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 18 20 21 23 rings 5 6 7 27 28 33 rings 6 22 25 26 27 28 29 rings 6 24 30 31 32 34 35 rings 6 9 12 13 14 15 16 rings 37 0 0 0 0 0 0 0 1 6