71444956 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 15 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 21 21 22 23 23 23 25 5 6 7 8 16 17 14 21 15 32 18 42 43 17 19 20 20 22 19 25 24 25 24 40 41 15 16 26 17 27 18 28 29 30 31 22 33 23 34 35 24 36 37 38 39 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 14 3 15 16 26 1 1 15 4 17 14 27 2 1 16 2 14 18 28 1 1 17 2 9 15 29 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 3.8523 0.9491 1.7027 -0.4881 3.1465 5.1132 2.8428 4.1959 -1.3164 -2.3195 -3.2655 -5.3332 -5.3496 1.7145 0.301 2.149 -0.2024 2.7901 -2.6583 -1.1632 2.9667 -3.2626 2.8963 -4.6535 -4.6077 2.3377 0.3199 2.8146 -0.6069 3.6849 2.0901 -0.0355 -0.1923 3.2243 3.7454 2.6299 2.1209 3.8545 -5.1843 -4.8448 -6.3604 5.7644 3.026 2.771 -0.2963 -3.086 -2.4941 1.3988 2.2407 3.3398 3.7344 0.1263 2.0948 -1.3121 -0.0333 2.3351 -1.8517 -1.4296 -0.7543 -0.8807 0.4357 -0.1269 1.4738 -3.7279 1.1063 -5.0275 1.1281 -1.1644 -1.9403 -0.6372 -1.114 -1.6615 0.1152 0.8963 -2.8551 1.9467 -3.9452 -3.0886 -4.8395 -5.681 -5.5536 -2.0751 3.2031 2.3249 2.8918 4.2151 0.1045 0.9825 0.0726 -1.4839 0.5949 -0.758 -1.0235 1.2027 0.1787 -0.1185 0.3579 0.1446 -0.1972 -0.6431 -0.9915 0.3199 0.3395 -0.3811 0.1962 -0.0127 0.0136 0.0102 0.7869 -0.0129 0.3177 -1.5404 -1.7497 1.1116 0.9949 -0.9236 -1.0848 -2.265 -0.0699 -1.0294 0.4427 1.8323 0.3735 0.7561 0.4405 -0.3151 -0.2104 -1.096 -1.4266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044229DC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.2398 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17619324942686270194 10090160 65 18264202681025635943 10411042 1 17833831569294449194 11405975 8 18267307521943438555 12173636 292 18051408762937620126 12293681 4 17112400122852779004 12403259 226 17973723580114294327 12403260 363 18126839392435653087 12549972 3 17750820777732483507 12633257 1 17983023241421027099 12788726 201 16962392102672009530 13134695 92 18048876299764616142 138480 1 18194120716357115418 13955234 65 18410859832558194826 1454969 45 18124879216807112543 14790565 3 18122628515687461788 17492 89 18336266748038936027 18681886 176 18200312087903820262 18785283 64 18335136484502849090 19591789 44 17908142427681937401 20600515 1 17480863022177235554 21033648 29 18198057195761187560 21065198 57 18337954468243108035 21524375 3 18200319947719481582 23227448 37 17912363435504255676 23366157 5 18261396602908497050 23559900 14 18266454304883052515 474 4 18262241122159227980 5104073 3 18339088069311026331 6442390 28 18266460004441466450 67856867 119 18410569557072096954 77188 2 17905606606408750402 7808743 9 17834392707109496296 9709674 26 18335424526389726891 9981440 41 18263925616975148602 9999458 23 18410858759312236334 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 452.35 10.41 5.31 0.91 8.9 2.34 -0.09 -5.76 0.67 -9.89 0.55 -0.54 0.06 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 944.597 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 65 29 68 56 100 103 44 19 96 38 79 55 73 28 53 104 86 80 90 60 22 16 91 95 85 26 2 13 40 37 99 87 47 70 31 39 25 64 12 24 92 61 45 74 41 17 7 81 66 15 21 102 36 27 97 33 71 48 82 46 75 98 51 35 59 88 93 43 11 50 69 58 78 10 4 76 77 84 23 42 89 72 8 30 52 18 94 14 9 57 6 20 34 54 101 67 3 62 32 83 63 5 49 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 1.51 10 -0.57 11 -0.57 12 -0.62 13 -0.9 14 0.28 15 0.28 16 0.28 17 0.54 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.28 22 0.23 24 0.41 25 0.47 3 -0.56 32 0.4 33 0.15 39 0.15 4 -0.68 40 0.4 41 0.4 42 0.5 43 0.5 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 11 12 25 cation 3 9 10 20 cation 3 9 11 19 cation 4 1 6 7 8 anion 5 2 14 15 16 17 rings 5 9 10 19 20 22 rings 6 11 12 19 22 24 25 rings 25 4 4 0 0 0 0 0 1 3