68582201 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 8 8 8 7 7 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 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 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 19 19 20 21 21 22 23 23 24 25 27 27 28 28 28 29 29 30 30 31 31 32 32 34 34 34 24 28 26 33 34 11 17 45 12 18 17 22 18 47 48 18 49 50 20 22 26 27 53 12 13 35 14 36 15 37 38 16 39 40 16 41 42 43 44 19 20 21 23 24 46 26 25 51 25 52 29 30 54 55 56 31 57 32 58 33 59 33 60 61 62 63 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 11 4 13 12 35 2 1 12 5 11 14 36 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 6.3525 -1.6493 -7.7593 2.0835 1.7324 0.4033 0.4569 2.567 0.961 -2.2013 1.1292 0.6071 1.767 -0.3296 0.8074 0.2928 1.7217 1.5629 2.7129 2.2699 4.0839 0.099 3.2329 5.0245 4.5981 -1.3105 -3.6155 7.2578 -4.2944 -4.3292 -5.6869 -5.7217 -6.4005 -8.4257 0.2766 0.0405 2.6901 2.0595 -1.2495 -0.6292 1.3114 -0.0423 -0.4507 1.119 2.988 4.4547 -0.4005 0.4535 3.4466 2.4595 2.924 5.2699 -1.7891 8.2706 7.1929 7.1235 -3.8133 -3.8111 -6.2116 -6.2131 -9.4998 -8.1577 -8.2599 1.6103 3.1594 0.9528 -1.0694 -3.1861 0.4562 -2.7048 -3.5545 2.7175 0.966 -2.1264 -2.7215 -3.184 -3.9045 -4.3427 -4.9556 0.2109 -3.1379 1.1607 2.4384 0.8802 1.7112 3.4157 1.8756 3.1448 2.0186 0.9623 2.6809 2.118 -0.1966 2.1147 -0.1999 0.9557 -0.266 -1.7169 -1.9306 -3.5697 -2.7317 -3.5304 -4.3824 -5.112 -3.9852 -5.7277 -5.4572 -1.3986 -0.0944 -2.4019 -2.7101 -3.902 -3.5273 4.417 3.9708 0.0797 2.2928 3.0123 3.5065 3.0523 -1.1034 3.0174 -1.1337 -0.0882 -1.0695 -0.5481 -0.3355 0.4443 0.1421 -0.9305 0.9491 -0.4307 2.9269 3.0722 0.1875 -0.1806 -1.1929 0.1216 -2.098 -0.1376 -2.3574 -1.0581 -0.5514 2.2301 -0.321 0.0577 -0.4533 -0.0636 0.2967 -0.208 0.1672 0.0824 -0.0986 -0.0689 0.2877 -0.4041 0.3687 -0.3231 0.0633 -0.1841 -1.7532 0.6241 -1.6461 -3.0537 -0.6055 0.8022 -2.9533 -2.9522 -1.2867 -0.5395 -0.6117 -0.7568 2.4813 3.9415 2.7061 4.0803 0.5918 0.3748 -0.4658 -0.2188 0.973 -0.776 0.5394 -0.7062 0.6701 -0.5741 -0.0677 0.5104 -1.2293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04167B3900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.2611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.282 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18125727790897724449 10169797 241 18118142298383673563 11135926 11 18412818093401825213 11421498 54 17775010037643616529 11719270 70 18342736312472808356 11991303 11 18189340250379765076 12156800 1 17697006478249282130 12160290 23 17689751926303975440 12788726 201 17472685301498084528 13150687 139 18341057384598519022 1361 2 18341897402686697453 13692114 37 18129371764723650358 15400415 2 18342459274851883821 15629462 23 17695615638874352182 15664445 248 18052543174916378779 15927050 60 18340484581964233910 16728300 4 17679837355685204456 16993438 75 18121785203628782251 18365409 1 18125160678302491853 19311894 1 17405981238013908407 19427546 62 18268712886329253085 20028762 73 18202003183952047062 20567600 347 18409173190479685276 21049683 118 18126261259583281624 21133410 32 16524478271706197203 21133410 62 18119503657404635207 21133665 82 18336831983415527460 21421861 104 18193840345139819729 21583282 1 17460610344965875796 22956985 138 17825657856009384546 23516275 137 16772701899700182415 23559900 14 17982168920875598237 3383291 50 18272371946032591390 3411729 13 18409166584751392711 38695281 34 18342741844384962751 4073 2 18262244417285276609 5776283 40 18270420320839801958 59755656 520 18339072804480401932 613672 6 17473805248554102127 6673363 416 17406006050984704254 9658208 31 18057880449819677016 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 647.23 15.47 6.59 1.67 24.48 7.97 1.27 -16.79 -0.55 -6.17 -0.12 -1.45 3.35 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1396.431 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 349.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 79 36 74 58 73 55 67 18 54 24 71 22 34 4 69 8 60 78 76 29 70 47 51 77 64 27 25 2 66 21 16 44 30 35 57 11 9 33 75 68 42 6 5 37 62 38 52 45 56 14 72 50 53 65 31 28 15 23 48 43 59 40 17 49 3 63 61 13 20 32 7 39 19 46 26 41 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.36 10 -0.55 11 0.37 12 0.25 17 0.41 18 0.55 2 -0.57 20 0.31 21 -0.15 22 0.71 23 -0.15 24 0.08 25 -0.15 26 0.54 27 0.12 28 0.28 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.87 45 0.4 46 0.15 47 0.4 48 0.4 49 0.4 5 -0.7 50 0.4 51 0.15 52 0.15 53 0.37 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 -0.85 8 -0.85 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 donor 1 8 donor 3 4 6 17 cation 3 6 9 22 cation 4 5 7 8 18 cation 6 11 12 13 14 15 16 rings 6 19 20 21 23 24 25 rings 6 27 29 30 31 32 33 rings 6 6 9 17 19 20 22 rings 34 2 2 0 0 0 0 0 1 12