65277077 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 16 7 7 7 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 3 10 8 10 8 9 10 25 6 7 8 19 7 20 21 22 23 11 12 24 13 26 27 14 15 28 29 30 16 31 17 32 18 33 18 34 35 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 4 11 12 24 3 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 1.8913 1.3542 3.1793 -0.5386 3.6174 4.3916 3.24 2.69 -1.5134 0.7896 -2.6987 -1.9524 -2.2651 -2.2926 -2.0161 -2.6964 -2.42 -2.7602 4.1029 4.2609 5.3917 3.4667 2.3393 -1.0369 -0.8718 -3.4189 -3.2332 -1.6371 -3.1448 -1.7089 -2.2484 -1.779 -2.9618 -2.4744 -3.0758 1.8925 0.4261 1.0202 1.6511 -0.5985 -1.6571 -2.0429 0.3264 1.1578 1.2684 2.1322 -0.236 3.5381 -1.1692 -0.5859 -2.4523 -1.8688 -2.8021 -0.1244 -1.768 -1.8816 -2.5265 -2.4049 1.106 2.2725 1.7595 2.1876 4.0026 4.1754 3.5246 -0.9082 0.1217 -3.1787 -2.1401 -3.8006 -1.5749 0.4205 -0.9578 -0.4162 0.8778 0.1488 1.0302 0.0698 0.5373 -0.4165 0.6405 0.1364 1.0382 1.1158 -1.2123 0.7464 -1.5817 -0.6023 1.7236 -0.9208 0.4998 1.9727 0.5493 1.5263 -1.1488 1.3795 -0.3167 0.272 1.1747 1.9809 2.1697 -2.0018 1.5089 -2.6319 -0.8901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E40C9500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.3174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411422791317970862 11357001 24 18413112758017022369 11578080 2 18128519643518858937 12500047 106 18056471760401382928 12553582 1 18125166175728988287 12633257 1 16056317361754287434 12788726 201 18341625836304942769 13583140 156 16987695979768829834 13911987 19 17249782417042961548 14178342 30 18337099082498239458 14787075 74 17767409346285354184 15099037 8 18335983146577977840 15375462 189 18050578627042090643 15420108 30 17261299312039201185 15842332 3 18261970603881524948 19141452 34 18193835938671880114 20197701 30 18052528877587435401 20291156 8 18337109072275918166 20361792 2 17841718714213403477 20442098 301 18413110554593427598 21524375 3 18053383202353933289 21634736 98 18260269685426773090 21731228 192 17982460295541118121 21731516 1 18199472253855059183 23419403 2 16174167416134252809 23500284 5 18337393854435189811 23559900 14 18340751741577576672 23598288 3 18341062868929072149 23598291 2 18188221913641330724 23728640 28 18269835328902791499 463206 1 17977654639074576119 5385378 56 17117206096858283313 58807428 26 17837785426018960929 603831 33 18266186217308776228 6992083 37 18261678047646473836 7097593 13 18335710407728426984 81228 2 18201725080683321721 85463 6 17988350585188805398 90316 7 18129391543512330585 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.34 7.07 3.69 1.4 6.56 0.84 -0.36 -3.54 0.93 -3.03 0.47 -0.23 0 -2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 740.757 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 208.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 45 43 67 49 35 68 46 18 37 70 39 32 41 44 26 12 4 66 6 50 8 64 48 69 61 15 59 55 51 25 10 17 21 71 63 28 24 23 54 22 52 31 65 20 3 38 57 11 53 60 40 42 47 30 19 5 33 56 62 2 13 16 9 36 58 29 34 27 7 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 0.18 10 0.46 12 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 0.1 22 0.1 23 0.1 25 0.4 3 -0.51 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.85 5 -0.01 6 -0.2 7 -0.2 8 0.43 9 0.51 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 13 hydrophobe 1 4 donor 3 2 3 8 cation 3 2 4 10 cation 5 1 2 3 8 10 rings 6 12 14 15 16 17 18 rings 18 1 0 1 0 0 0 0 1 3