64962591 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 16 9 10 6 10 14 8 9 24 7 9 21 12 13 22 10 11 23 15 25 26 27 28 29 30 31 32 16 17 33 34 35 18 19 36 20 37 20 38 39 1 2 2 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 1 1 1 2 1 1 1 1 2 1 1 6 4 7 9 21 3 1 8 5 10 11 23 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 36 37 38 39 -1.2487 2.2814 0.2775 -0.0413 2.5068 0.6076 0.9228 2.2351 1.8524 0.7266 2.966 -0.3492 1.9572 -1.4794 2.5168 -2.1273 -2.2206 -3.5163 -3.6096 -4.2576 -0.0594 1.3447 2.5859 3.3737 2.7944 4.047 -0.109 -1.0327 -0.8798 2.9444 2.0908 1.6444 2.7132 3.0722 1.4541 -1.7352 -4.0366 -4.1869 -5.3391 -0.1302 -1.7329 2.0932 0.0892 0.2442 -1.1961 -2.0483 0.9581 -0.9234 1.1469 2.2951 -2.6891 -3.1206 0.195 3.1897 0.1089 0.3902 0.2179 0.4991 0.413 -1.7707 -1.4346 0.3422 0.4388 2.8115 2.1289 -3.3773 -1.9441 -3.2615 -2.6936 -3.8005 -3.7306 2.7385 4.1334 3.4419 0.4538 0.1531 0.6495 0.4975 -2.6344 -1.8051 1.3531 0.1709 -0.6609 -0.1568 1.0687 0.5688 -0.9845 0.7037 0.5854 1.6226 0.7292 0.0659 -0.5557 -1.1662 1.2314 -1.2331 1.1647 -0.0676 -0.8107 1.8728 1.4031 -1.1535 1.5373 0.5027 2.4409 2.0326 0.8543 0.5263 1.5789 -0.1252 -1.5332 -0.5198 -0.5022 2.2019 -2.1854 2.0722 -0.1194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF401F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.1512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17972353718013447763 10165383 225 17969529097836325725 10980938 120 18060136544162476873 11578080 2 17896873253604073933 12326174 3 18340753867332738514 12788726 201 16677792832888910059 13009979 54 16701189568639701655 13134695 92 17900239932433309746 13149001 5 18193869052733102102 14787075 74 17981325904794887979 14817 1 10945061303301020758 15309172 13 18116143549073162833 15852999 172 18267862972609602288 16945 1 18335424530077623290 1813 80 17913206460480849014 18186145 218 18409735087955317252 19765921 60 18270669999740674009 20361792 2 18055340341319217895 20600515 1 17339828678240204264 20645477 70 18272366447935979461 21524375 3 18197768010985168976 22112679 90 17631712890602956643 22182313 1 17767994256548627556 2255824 54 18413109433221906526 22907989 373 17257091996008432564 23419403 2 17693144915971174070 23557571 272 16732980904085720477 23559900 14 15936966327983549979 23598291 2 17917430887449847889 238 59 18268698571323801621 25 1 18271247234781942240 2748010 2 17911538793609882432 298252 57 17417534742709239140 3286 77 18115585920784570867 34934 24 17917704699872749209 4340502 62 18335700594134201355 474 4 18340483473335033656 495365 180 17824241745109382423 5845 1 12912332938108442284 633830 44 18341342153583380913 77492 1 17774995774499804793 81228 2 16388705937374482810 9981440 41 16406441609866055632 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 391.76 5.57 3.08 1.86 4.37 0.92 -0.94 -2.5 -0.22 -3.79 1.04 0.63 0.28 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 811.636 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 38 30 12 31 40 14 9 26 35 28 7 34 44 41 22 33 32 10 4 45 6 18 42 8 23 19 29 5 3 24 36 43 47 11 46 17 2 39 15 16 48 37 21 20 13 25 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.18 10 0.57 14 0.12 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 24 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 5 -0.73 6 0.36 8 0.36 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 12 13 hydrophobe 6 14 16 17 18 19 20 rings 6 4 5 6 8 9 10 rings 20 2 0 2 0 0 0 0 1 6