19094 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 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 9 13 7 28 13 29 8 10 11 9 15 16 12 17 18 19 20 21 22 23 24 25 26 14 27 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 9 4 8 12 17 3 1 13 4 6 14 27 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 -3.0054 -3.9848 -2.407 -0.2468 1.9059 -1.0015 2.7171 2.0983 0.704 4.105 2.8275 0.2155 -1.3222 -2.6056 2.0153 2.7838 0.771 4.7889 4.0386 4.5482 3.3418 3.3799 1.8414 0.9273 0.0778 -0.7516 -1.5068 2.3246 -1.2569 1.3144 -0.6282 -1.5121 0.3704 -1.2924 -1.2341 -0.3753 1.041 1.1919 -0.359 -0.9062 2.6319 -0.0318 -0.2106 1.3244 1.7534 0.92 0.316 -0.0418 -1.3615 -1.8744 -0.2143 -1.086 3.3236 2.9232 2.7683 0.7339 -2.1691 -1.9833 -1.0606 0.8628 -1.4203 -0.2283 -0.8691 1.3301 -0.1339 -0.1908 0.4399 -0.7848 1.2959 0.3361 0.6281 -0.2051 -1.2493 0.2859 1.5004 -0.2599 -1.8319 -0.7947 1.3144 1.9398 1.7357 0.7978 -0.7112 0.8295 1.3918 -0.8278 0.7661 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004A9600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 25.0828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.489 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18043510755835046803 10130415 120 18409169908813603824 10751810 167 18187086122171467925 10922523 26 18410289203398335797 12119455 92 10159702343634070625 12500047 106 16988567848996625027 12932764 1 18410850005741326421 13296908 3 18413385440778998380 13693222 15 12895068548215460789 14252887 29 18272943721368066410 15375462 189 18409165523831310050 16945 1 17917705782024899681 17834072 14 18337375081386522160 18186145 218 18040432170368783765 201361 129 11242788367308122789 20201158 50 18408889520716767890 20361792 2 18342454859081405068 20645477 70 18268984448673581023 20711985 344 18194691367145122888 20871999 31 18187651284059615477 21028194 46 9511460017903485564 21501502 16 18127127709073531935 22802520 49 18261104193056009165 23402539 116 18261388915322933310 23557571 272 15792006822330392405 23559900 14 18335412414887381088 23598291 2 17987519376210439013 58051976 100 18271240621128210871 7364860 26 18127692849144386792 81228 2 18196656185718207032 9882013 296 11167645651169877077 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 276.11 6.75 1.93 1.29 0.63 1.05 0.02 -2.04 -0.66 -0.2 -0.11 -0.38 -0.43 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 496.349 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 179.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 47 38 18 6 32 35 44 31 54 24 53 30 9 34 12 13 50 3 5 45 8 27 2 39 14 4 16 43 23 29 10 36 28 21 17 11 26 19 48 37 22 52 15 49 33 41 40 25 51 46 42 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 12 1 -0.29 13 0.56 14 0.87 2 -0.29 28 0.4 29 0.4 3 -0.29 4 -0.56 5 -0.68 6 -0.68 7 0.28 9 0.28 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 6 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 10 11 hydrophobe 14 2 0 2 0 0 0 0 1 1