69096381 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 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 24 24 25 25 26 27 27 28 28 29 21 21 21 23 12 15 30 12 19 8 16 37 26 23 42 43 11 13 14 12 23 19 21 24 25 18 20 17 18 22 26 31 32 22 33 34 27 35 28 36 38 29 39 29 40 41 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 -3.9432 -2.5667 -3.5021 -1.135 1.5509 0.583 5.4053 6.7388 -0.685 -1.904 -0.7912 0.4185 -1.7747 -3.1998 2.9288 4.6971 5.6555 3.3241 -0.5209 3.8701 -2.9236 5.2427 -0.8914 -3.5762 -4.0676 6.8871 -4.8205 -5.3118 -5.6883 1.3634 2.6116 -0.3459 3.5481 5.9655 -2.9118 -3.7895 5.0391 7.8866 -5.1137 -5.9875 -6.657 -0.4788 -0.7365 2.172 3.7342 2.4443 -2.909 -0.9316 1.2179 1.227 1.1252 -2.6186 0.1265 -0.6977 -0.1082 1.4959 -0.433 -0.7035 0.4128 -0.275 0.2258 1.9873 -1.4079 2.4392 -1.2053 -2.1409 -0.5498 -0.8534 0.2106 -1.087 -1.3906 -1.5074 -1.7966 0.7754 3.0443 -2.127 -1.7587 -0.2266 -0.7695 1.8757 -0.0655 -1.1779 -1.718 -1.9257 -2.0002 -3.6113 -1.1092 -0.4828 0.9967 -1.0155 -0.7407 -0.8163 1.4627 1.3348 1.2143 -0.1546 -0.2807 -0.6102 -0.3589 0.1888 -0.5217 0.6205 -0.1155 0.446 -0.6848 -1.2746 -0.2405 -1.0838 -0.0731 1.5269 -0.819 0.3739 1.8571 -0.4889 0.8492 -1.2408 1.0518 -0.8581 -2.0248 -1.6754 2.3248 -1.8669 2.1483 0.0688 2.8988 -1.2736 1.1062 1.9924 1.4172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041E53BD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.8907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337946896648243288 10319926 262 18337099061540549450 10930396 42 18044916090719820216 11315181 36 17240204352320140180 11497681 19 17274814813430415959 11578080 2 17916028954474404209 12035758 1 18337124470024130483 12236239 1 16587740950021971150 12403259 415 18201445740136136438 12596602 18 17095524041353916008 13073987 5 18335416829924208074 13140716 1 18119536689132535075 13402501 40 18272366486590827888 13540713 4 18195820561328707687 13782708 43 18270971133442673014 15183329 4 8574443014873996956 15361156 5 18266185114003399542 16087824 20 18264489487429184157 17349148 13 17676218973759011775 17844677 252 18271811198811654740 17980427 23 17749403541661975741 19489759 90 17821726130776134071 200 152 14201397192469230470 21033648 29 18201990011060704832 21236236 1 18410294675281492893 21792934 111 18409732889702266649 21792961 116 18202012006769680870 22182313 1 18268727012623869975 23569914 2 16626545888782991496 23576562 1 12391215116279715123 23845131 108 17548993156186230137 2747138 104 18335717077675670027 283562 15 18409728431362449155 3009799 131 18260255366058335399 3383291 50 18115029713687699259 350125 39 18411425020390238325 392239 28 18261962941554049275 469060 322 17458067036439921645 497634 4 16702015405135590431 5104073 3 18338517413869862050 7226269 152 18187081801640401763 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 544.21 15.2 2.82 1.33 18.51 1.53 0.37 -0.95 4.54 -3.3 -0.42 -0.11 -0.18 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1223.727 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 23 9 13 17 22 16 5 11 24 4 15 27 8 7 10 12 6 28 14 20 3 18 2 19 21 26 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.34 11 0.09 12 0.41 13 -0.14 15 0.1 16 -0.15 18 -0.15 19 0.16 2 -0.34 20 -0.15 21 1.16 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.27 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.37 5 -0.6 6 -0.62 7 0.3 8 -0.71 9 -0.8 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 donor 1 7 donor 1 8 acceptor 1 9 donor 3 5 6 12 cation 5 7 8 16 17 26 rings 6 14 24 25 27 28 29 rings 6 15 16 17 18 20 22 rings 6 6 10 11 12 13 19 rings 29 0 0 0 0 0 0 0 1 16