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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 6.6975 6.5002 -4.112 -0.7143 -4.1658 -6.1958 2.6696 1.467 2.2572 -2.0579 -3.3483 -1.737 -0.8974 -2.9019 -4.5081 -2.1898 -3.0188 -1.48 -4.9028 0.6199 -3.1378 -1.5989 -2.4279 1.655 -6.9721 -8.4466 3.5973 2.4136 3.51 4.681 4.4859 5.6556 5.5583 6.722 6.3232 -1.5254 -0.8307 -3.6591 -3.1702 0.0124 -1.0857 -4.8311 -5.3617 -2.6025 -3.1024 -1.4005 -3.5712 -0.8091 0.6171 0.8935 -3.7784 -1.0425 -2.5185 -4.6134 -3.1683 -6.7201 -6.7798 -9.0535 -8.682 -8.739 4.713 4.3722 3.0843 1.4209 7.6166 5.8621 6.8236 7.1649 6.3688 5.412 1.2178 -1.2446 -0.8383 -0.018 -3.0552 -1.8164 0.3448 -1.7184 -3.3472 1.0148 0.6398 -0.2226 1.189 -0.6288 0.2633 2.3482 3.356 2.5454 -1.9213 -0.0646 4.5614 3.7506 4.7587 -0.5116 -3.0318 -2.7026 -0.0479 -2.0805 -1.2897 0.7714 -1.6898 0.3807 -0.8512 2.4622 -2.5235 -1.0999 -0.0793 1.4165 -0.2467 1.438 2.0373 1.1153 -0.0182 -1.495 0.1648 -0.0295 3.2633 1.799 -0.8028 0.8942 5.3491 3.9067 5.698 -3.9458 -3.0959 -3.7868 -3.4486 -3.6001 -2.2929 -1.9577 1.723 -2.6501 -3.9048 -3.858 2.999 3.0887 2.3185 -2.673 -3.3316 -2.5602 0.617 1.8893 0.3855 -2.4164 0.8288 0.49 -1.7688 -1.4466 0.0559 -0.6232 -1.4119 0.2684 -1.6288 1.1763 -0.488 0.142 -0.3503 1.3263 0.5684 -3.0023 0.3416 2.0183 1.5259 -2.0046 0.6997 0.5878 -0.8783 -0.5603 -0.2281 -0.5716 0.7011 0.3513 0.9886 -0.0796 2.4965 -0.3577 0.8662 -2.1171 -2.0351 -1.0658 -2.3006 0.1199 -1.1167 1.7754 1.9062 -3.1709 -1.2777 1.7356 -3.8134 -3.4597 -0.0444 2.9379 2.0634 1.0158 0.651 -0.054 1.6952 0.7413 -0.4001 1.3353 -1.0948 1.1877 0.2277 -0.2035 0.2533 0.1812 -1.1608 3.181 1.7584 3.1033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042761360000002B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.152 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15553900969697323062 10842051 180 18191032398563993500 11399510 152 18200582606276268290 11411753 29 17845393067404278822 12342043 65 16914009948659299279 12596602 18 18187639202859696864 12633257 1 17896887547845759876 12788726 201 18265638570671944663 14068700 675 18261116304910782487 14394314 77 18340493356956848843 14415361 192 18129670814797428584 14468879 13 17272286834640637349 14840074 17 17346316033093923581 14950920 106 18263070042868981000 15183329 4 8718558219708157870 15188451 53 17967529086212177535 15347590 135 18410575119112774498 15575132 122 17846494816610438292 16993427 108 18335412517740496411 19315092 285 18186517721878096152 21304303 282 18049152273437223909 21344244 78 17202223965966050627 3383291 50 15068346717739785745 340366 18 8790881878348034926 376196 1 16765076515984546229 3886686 26 17833838162048000327 392239 28 18412548742410681402 4144715 1 17983864380463683710 463206 1 18118414066892894379 5104073 3 18262231115555075024 58260988 393 18341898480401546896 6004065 56 18268998768659704083 6523845 18 16917082048851070860 6636798 310 18261939796028149442 9555976 147 18194950860457926170 9689198 14 13470416607784611687 9962374 69 17984706873719705927 9981440 41 17629473095444741541 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.68 18.29 5.18 2.14 4.2 4.82 -0.68 -13.66 9.14 -7.47 3.15 1.57 0.02 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1440.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 43 36 1 34 125 16 120 41 133 19 121 107 88 24 74 117 44 127 78 126 37 92 50 99 89 84 139 95 140 69 111 9 142 54 103 128 124 93 38 71 81 35 42 53 59 83 115 75 15 5 105 46 26 66 131 132 135 62 31 118 12 119 68 110 56 45 130 21 70 85 27 8 61 60 7 79 48 134 114 137 141 129 143 47 122 67 65 144 11 123 136 40 28 100 18 64 109 51 23 29 73 116 39 97 94 108 14 58 138 49 6 76 57 10 30 33 22 112 72 77 96 55 106 80 87 52 91 102 25 101 63 82 86 3 145 32 20 13 98 104 17 2 113 4 90 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.36 10 0.14 13 0.27 14 0.37 15 0.37 16 -0.14 17 -0.15 18 -0.15 19 0.55 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 0.48 25 0.25 27 0.31 28 0.41 3 -0.79 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.28 35 0.28 4 -0.9 46 0.36 47 0.15 48 0.15 5 -0.85 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 6 -0.7 61 0.15 62 0.15 63 0.4 64 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 9 donor 3 7 8 24 cation 3 8 9 28 cation 4 3 5 6 19 cation 6 16 17 18 21 22 23 rings 6 27 29 30 31 32 33 rings 6 3 10 11 12 14 15 rings 6 7 8 24 27 28 29 rings 35 0 0 0 0 0 0 0 1 26