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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 4.9944 0.363 -2.08 4.0134 4.1623 5.9613 5.7457 0.1219 2.8287 -3.3362 1.2823 1.8165 2.3502 -0.9338 0.6873 -0.5407 3.014 1.7688 -2.1568 0.3446 3.8309 -4.6369 -5.0313 -0.2235 1.7311 -5.1191 0.5949 2.5496 1.9815 -3.9942 -6.3254 -4.0757 -6.4069 -5.282 0.491 0.7959 2.2484 3.122 -1.1768 0.4314 -1.4401 -0.042 2.2718 3.7047 3.6026 1.0035 2.5507 1.3073 2.7758 -3.3003 -4.6319 -5.3556 -4.3123 -5.9979 -1.3026 2.1857 0.1526 3.6293 2.6189 -3.0482 -7.2081 4.6165 6.7181 -3.1998 -7.3461 -5.3455 -0.5083 -0.3694 -0.3586 0.3626 -0.1114 0.7797 -1.8037 -0.0075 -1.4344 0.7286 -2.9933 -1.5599 -4.0575 0.9766 -0.6037 2.2993 -3.73 -5.4712 0.3792 3.1539 -0.4868 0.2562 -1.0516 4.0783 3.0192 -0.9292 4.8682 3.809 4.7336 -1.1758 -0.5696 -1.0628 -0.4566 -0.7032 -3.0234 -3.2705 -1.2313 -4.0458 1.1488 -0.2953 2.8778 2.1149 -3.6201 -4.5284 -2.8095 -5.5599 -6.21 -5.7289 -2.0438 1.3487 0.1167 1.049 -1.8409 -1.3899 4.1904 2.3034 5.5875 3.7033 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17471008078335973455 14955137 171 18411125944695181508 15420108 30 17906187491459576758 15927050 60 17761762263212911044 161222 619 18336266833473765798 17913733 40 18194123155978297453 19611394 137 18114176437272471010 20101258 96 17909841933081951622 20642791 268 18202007646528705271 21796203 349 18409453613390115400 22440779 20 17547893695976196255 2260408 40 18131079207724425663 42626532 9 17904776474364940731 44802255 64 12246816344292723368 469060 322 18200294559598193336 5265222 85 17247805474215817572 57527585 103 17754175271813366596 5912855 24 17615435578610777518 6823239 73 16588597525620143117 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 653.39 12.95 6.45 2.98 12.72 2.27 -1.3 -6.66 -11.16 -8.96 2.54 1.76 -1.03 1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1325.869 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 43 68 85 79 16 44 35 65 54 15 50 38 70 36 76 18 83 56 3 61 82 26 33 48 73 49 27 32 12 80 69 74 13 89 59 40 51 88 67 47 45 58 77 29 14 21 71 78 42 17 66 30 84 20 63 75 5 31 81 2 53 60 46 41 72 62 23 64 55 24 86 52 28 4 34 57 37 22 8 87 7 19 39 9 10 25 11 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 1.35 10 -0.73 12 0.36 14 0.36 15 0.57 16 0.14 19 0.57 2 -0.57 20 -0.14 21 0.52 22 0.3 23 0.14 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 40 0.37 49 0.37 5 -0.77 50 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.77 60 0.15 61 0.15 62 0.5 63 0.5 64 0.15 65 0.15 66 0.15 7 -0.7 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 13 17 18 hydrophobe 4 1 5 6 7 anion 6 20 24 25 27 28 29 rings 6 26 30 31 32 33 34 rings 34 2 2 0 0 0 0 0 1 8