70207819 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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 15 15 16 16 17 17 17 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 32 33 33 12 13 23 28 9 10 12 12 13 17 20 21 22 18 19 18 24 53 14 15 34 11 16 13 19 35 36 37 38 39 40 18 41 25 42 43 44 23 45 46 26 47 48 27 49 50 51 52 29 30 33 54 55 56 57 58 59 60 31 32 31 61 32 62 63 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 -6.9872 -3.8279 5.5621 -4.7386 -5.4401 8.0257 -0.6949 0.033 -5.0381 -3.3771 -3.0686 -5.8034 -4.1328 -5.8429 -5.7738 -2.3147 -6.5252 -1.0142 -1.7315 7.4383 8.6214 9.033 6.0916 1.4302 -6.5991 9.177 8.4388 4.2072 2.2361 2.013 3.6245 3.4014 -6.4231 -4.1592 -5.9387 -5.3415 -6.8593 -5.8712 -5.2197 -6.7857 -2.4257 -6.3217 -7.4883 -1.4369 7.2232 8.1073 9.4158 7.8649 9.899 9.3971 6.1803 5.4353 -0.269 -6.8244 8.4559 10.1139 9.4011 7.455 8.3651 9.094 1.7957 1.4242 4.2473 3.815 -6.4965 -6.204 0.4116 -2.9622 1.4624 0.9742 -1.2932 -1.2566 -0.2995 1.9475 2.3923 0.5651 -0.7778 0.0621 -1.7845 2.9297 2.6075 1.4733 -2.2664 0.9971 -1.1593 0.0628 -1.3811 -1.5205 0.1507 1.8258 -3.0301 -2.7773 -1.3972 1.5817 2.7185 0.8111 2.5965 0.689 -4.3533 3.0246 4.0191 2.7094 2.5318 3.6798 2.1609 2.1943 2.5382 -2.9333 -1.784 -2.1938 0.3132 0.8621 -0.6413 -1.2147 -0.853 -2.5502 -0.019 -0.6158 2.8222 -2.4734 -3.5518 -2.9479 -2.9144 -1.8737 -0.3597 -1.9034 3.5134 0.1249 3.2943 -0.091 -4.8526 -4.9581 0.0188 0.5549 0.2129 0.0023 0.2784 -0.1194 0.2822 0.0028 -0.1923 0.0931 0.2804 0.094 0.385 0.9839 -1.5091 0.0013 0.3655 0.1005 0.3681 -0.2994 1.2131 -1.1498 0.4006 0.0569 -0.9147 1.4378 -2.5427 0.162 -0.6497 0.8162 -0.5973 0.8687 -1.0049 -0.2494 0.9075 1.9329 1.0424 -1.7152 -2.3423 -1.5214 -0.1414 1.2123 0.5584 0.514 -1.342 0.0476 1.375 1.9868 -1.0583 -1.0741 1.4781 -0.034 -0.4198 -1.821 1.1548 0.8988 2.5017 -2.6154 -2.8823 -3.2616 -1.2464 1.4162 -1.1502 1.5012 -1.9648 -0.132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F494B00000017 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.9657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10375866373432875244 10119406 146 18186804703404431139 10669705 251 18060147539959659798 11672396 167 18410566318656550551 12592606 108 18409165515652565642 12645989 146 18335702779924629365 12758862 56 18272927207725293880 13165053 103 17989485200079989095 13782708 43 18130509754968673325 13811026 1 18272089383954219206 14856354 85 15574725690079368193 14931854 50 17531237387943223450 15152005 290 18263922130538909517 15183329 4 18113613495429007520 15230672 131 18334289830004636370 15361156 5 17749115465120291024 15419008 91 18340466921312498464 15439362 3 18053102814352101501 15510794 2 18343864416879041424 15510800 12 17988656155839070662 15890870 6 18265893546223925313 16994733 274 9655581807618324230 18603816 31 17917129650874876588 20105231 36 17822018618434250931 2026 5 18342178852226641398 20982279 24 17750525160304920563 21130935 74 18341610447616631976 21267235 1 18261395580595478633 21585481 151 18272375244282481966 23522609 53 17970092035127534852 23559900 14 18341612585903631569 25025965 108 18058719342848399591 3004659 81 18186799201772708248 3504750 166 18341611564402768855 406291 66 18411416233293339018 4107672 100 17967812700066946628 4353968 344 18343293774481067951 5104073 3 11095896964133741229 5470011 282 16950291724211673294 559249 180 18410009935734219241 5718773 13 18341049717881675462 5758199 1 11239997863301724128 9689198 14 11818997379495097232 9831232 110 18341335505712271086 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 636.61 30.16 4.22 1.24 55.45 2.24 0.52 22.75 3.54 -6.59 0.73 2.33 0.48 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1334.801 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 23 33 44 67 54 22 50 14 17 41 63 87 79 13 15 11 65 58 71 36 89 73 90 84 34 62 39 88 27 7 81 77 31 12 56 53 46 43 30 42 60 4 74 40 64 48 21 66 78 18 83 82 76 24 29 85 26 51 20 2 5 10 37 80 8 75 57 25 86 61 68 28 9 55 38 3 52 70 1 59 45 72 47 19 49 32 69 16 6 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 0.12 11 0.09 12 0.69 13 0.54 16 -0.15 17 0.44 18 0.41 19 0.16 2 -0.57 20 0.27 21 0.27 22 0.27 23 0.28 24 0.1 25 -0.29 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.3 4 -0.48 41 0.15 44 0.15 5 -0.42 53 0.4 54 0.15 6 -0.81 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 -0.6 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 6 cation 1 8 donor 3 7 8 18 cation 3 9 14 15 hydrophobe 6 24 28 29 30 31 32 rings 6 4 5 10 11 12 13 rings 6 7 10 11 16 18 19 rings 33 0 0 0 0 0 0 0 1 4