69608731 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 44 45 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 18 18 19 19 20 21 21 21 22 22 22 13 16 36 16 17 16 38 39 17 18 17 19 7 8 9 23 12 24 25 10 11 26 27 28 14 29 15 30 31 32 33 14 15 34 35 20 21 20 22 37 40 41 42 43 44 45 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 8 9 23 3 1 2 -1 17 16 1 3 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 40 41 42 43 44 45 0.2679 -1.3013 -1.9458 -3.1832 -3.2549 5.3025 5.2707 3.9653 5.7964 2.8476 3.8551 4.8868 1.5094 1.6197 2.6272 -1.0208 -2.6441 -4.4738 -4.5433 -5.2112 -5.1114 -5.2588 6.0443 6.2654 4.5788 5.1511 5.8337 6.8067 2.9132 4.7165 5.5529 4.9648 3.8572 0.783 2.5545 0.357 -6.2469 -2.9439 -1.6536 -5.4497 -4.4047 -5.9684 -6.1219 -4.6017 -5.6021 1.9847 0.2489 2.4566 -0.6614 0.0035 -0.5921 -2.1055 0.0922 -0.3501 -0.3012 1.1143 -2.4253 1.3491 0.3272 1.7428 1.4794 -0.1555 -1.04 -0.3953 -0.9294 -1.606 -0.2368 -0.1407 -2.5273 -2.6231 -0.8271 0.7214 -0.7531 -1.0897 1.4316 -1.9183 -3.5028 -2.1278 0.018 2.5371 2.8975 -1.2415 2.2782 3.3939 -2.6304 -1.6302 -0.9948 0.426 0.1981 -1.2093 0.4833 0.0233 0.6913 1.074 -1.2412 -0.3654 -0.0693 -0.1393 -1.7969 -0.8753 0.8035 1.3703 0.2746 -0.6683 1.0105 0.3679 -0.0516 0.9667 -1.2775 -0.1945 2.1911 -2.5771 0.3078 -0.2608 -0.7446 -2.5426 -2.0233 -1.9279 -1.6198 1.385 2.0757 1.5476 1.5905 -1.2864 1.749 0.9225 -0.252 0.6747 0.9456 2.0055 3.0272 2.4913 -2.4582 -3.3374 -2.944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426251B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.9221 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 9295283919895770265 10319926 262 14333139571449172517 10447042 23 18410569579132372622 10670039 82 8213870348772968218 10912923 1 16773799263601521225 11796584 16 17676194771649993146 12236239 1 13912590672630674487 12403259 118 13254799057725793513 12523318 42 14333122018619447799 12616971 3 17560808761883141953 12633257 1 17275108352938137364 12760667 363 18343300340525960611 12892183 10 14045747014631253549 13544653 18 18271806851909424053 13782708 43 18042404806774201491 13914758 101 17846777383035823305 13955234 65 18197781209773630800 14251764 30 18115317794819398315 14251764 75 10085910927914986426 14341114 328 15913336826648891857 14848178 5 18042678417454653786 14849402 71 15912751921719375160 15183329 4 16226040068203099222 15188451 53 15769484409489457789 15238133 3 14764362543132034322 15537594 2 18411985788605781486 15880784 105 17060618931795547379 17857418 61 18060132137457219198 17870717 6 17603864516493716815 1813 80 18129961068945170245 18222031 100 17917707994413059684 19377110 9 15122925409806182648 193927 3 18412834572848162096 20028762 73 17203320126807693166 21033650 10 15792288172832517204 21065198 48 16271648991729022449 21315764 119 17168698622846239999 22061861 79 18259979379511927471 22393880 68 16732979851190868400 2297311 6 17095526236430324655 23175994 123 18335419132153493421 23198884 109 14996002155340070803 23402655 69 13551190004699553952 23503953 91 16271933722090308025 23522609 53 17344097249042490168 23559900 14 18040992968517293957 2767999 5 11097854124921969718 2871803 45 18410851062393094960 3004659 81 17458338607860500450 312425 54 15913333463832489190 314194 84 18272652355092280950 34797466 226 16805332123072209774 351380 3 18201723950895646990 4259306 186 18408602543981708246 46194498 28 16950856923846671902 465052 167 18273502273612703854 5104073 3 18130787815974275576 543368 44 13623530186337393903 59682541 52 14924210587403147522 59755656 520 17895474705738182193 7064713 232 15913330203767091151 76465 3 18341888542416825728 8863177 126 18264781036979821259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.84 15.66 2.14 1.8 0.38 0.12 -0.58 9.36 -3.24 -1.53 1.22 1.99 0.4 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.824 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 42 13 3 38 14 29 27 26 39 28 25 11 33 23 41 6 31 16 15 43 8 40 45 17 32 20 7 44 19 36 30 21 12 5 18 35 10 2 37 22 24 34 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.55 10 -0.15 11 -0.15 13 0.1 14 -0.15 15 -0.15 16 0.55 17 0.8 18 0.17 19 0.17 2 -0.63 20 -0.15 21 0.14 22 0.14 29 0.15 3 -0.85 30 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.4 39 0.4 4 -0.62 5 -0.62 6 0.14 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 12 hydrophobe 1 3 donor 1 4 acceptor 1 9 hydrophobe 4 1 2 3 16 cation 4 2 4 5 17 cation 6 4 5 17 18 19 20 rings 6 8 10 11 13 14 15 rings 22 1 0 1 1 0 1 0 1 13