66622213 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 8 7 7 7 7 6 6 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 16 17 17 18 18 19 20 20 21 22 22 23 23 24 15 6 30 31 15 17 34 16 21 19 41 42 7 8 25 9 10 14 16 12 26 13 27 12 13 15 28 29 18 32 33 19 20 21 35 22 23 36 37 24 38 24 39 40 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 6 2 7 8 25 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 2.1326 -3.6851 2.7993 -6.4711 4.4239 -3.5428 -2.1361 -4.5156 -1.686 -1.2709 0.4948 -0.3706 0.0445 -4.3577 1.8662 -5.579 4.1942 -5.2552 4.9878 4.7721 -6.2855 6.3594 6.1438 6.9373 -3.8545 -2.3493 -1.5962 -0.0394 0.6666 -3.1146 -4.6489 -3.5525 -5.7566 2.4668 -5.1534 4.2322 -7.0126 6.9899 6.5951 8.0052 5.0239 3.4342 -2.0989 2.3086 0.1248 -1.085 2.4275 0.8355 0.3874 0.2563 -0.7961 1.1514 -0.4516 -1.2155 0.7319 0.5158 -0.889 -0.5429 0.0051 -0.0241 1.1319 -1.2644 -0.8108 0.9893 -1.4071 -0.2803 0.4659 -1.402 2.0695 -2.1384 1.3386 2.648 2.5359 1.1438 -0.7828 1.0813 0.167 -2.1872 -1.2547 1.8587 -2.3951 -0.3915 3.2264 2.5792 0.4009 1.2326 0.0585 -0.3717 -0.3796 1.1329 0.9209 0.0993 1.5062 0.1378 0.525 1.3082 -0.06 -1.2576 0.3177 0.4873 -0.1574 -2.1721 -0.3717 -0.153 -1.6825 -0.5817 -0.3628 -0.5771 2.1201 2.118 -0.3438 1.7772 -0.7113 2.007 1.4771 -1.6257 1.531 0.0791 -3.2342 -0.0016 -2.3545 -0.75 -0.361 -0.7408 -0.5403 -0.2579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F8930500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.1967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17703793626309914327 10595046 47 18272373035888277770 10763959 59 17022906744336847988 11089746 13 18334579027738369672 11101153 10 18341615944600400801 11524674 6 13398627269156923501 11991303 11 18041285477286892406 12166972 35 17560802147776412360 12236239 1 18131072618949006145 12645989 146 18340775841118784734 12969540 114 17894903040483552191 13288520 33 17346877854319784801 13583140 156 15357987771668061585 13668630 136 16845301501873717446 13673619 4 16056592188738315531 13685833 64 13254797945139437166 13690498 29 17846771902536429197 13782708 43 16271918324648447807 1420 363 13614241477682783022 14251757 52 14779558907037045638 14251764 18 18408888417811986666 14528608 73 18411702080155905712 14767858 380 18343581858367915686 14856354 85 16056885754053173845 15003188 100 18187364372018246492 15142383 8 10447937156608597874 15183329 4 18343863320739637374 15348495 7 11743542319537853927 15352257 5 15195571199235256652 15419008 47 17240481425072074077 15461852 350 15213308547228219483 15537594 2 16630521822214416119 1577012 14 18341900649850765408 15799311 1 16702030793703212687 15876981 60 18059864930679377593 17093844 174 13398629425288287227 18769570 83 14201392768716317095 19489759 90 15357699691115707561 200 152 18202566154921251809 20554085 129 15502362453046417025 20567600 254 17458343044287261098 21033648 29 16877939468882577716 21054139 6 18060414703393020774 21150785 3 17561365110762038152 21521239 73 18341044194136956103 21859007 373 16805307917069410500 221357 26 18409168797266536404 2215653 11 18260271845900454324 23035841 295 16415480463113598079 23081809 10 18271812281027089768 23402539 116 18342179925540456881 23522609 53 17344655787979894897 23559900 14 18262519307127660760 2838139 119 18335424538847282792 335352 9 18408330982860551662 34797466 226 16343706573377972760 4015057 19 18337960081264555328 4325135 7 18130790053092664159 5207 217 18334011717966160675 5283156 175 18060420209915068645 5283173 99 17385715855728453485 59755656 215 17531247228166959210 7226269 152 13190334656671869727 7495541 125 16271920536667225728 9981440 41 14562526242337486809 999808 66 13542468673940757780 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.12 19.09 1.72 1.41 7.59 0.41 -0.33 -0.86 -8.33 1.26 0.25 -2.67 -0.03 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1019.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 58 17 47 5 50 57 16 46 10 56 52 34 40 54 41 35 55 8 21 48 44 36 30 51 38 24 45 37 33 7 11 15 4 31 13 53 32 39 28 49 23 14 42 12 22 20 26 9 27 6 25 29 19 1 43 3 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.16 17 0.12 18 -0.15 19 0.1 2 -0.99 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.36 31 0.36 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.4 5 -0.9 6 0.56 7 -0.14 8 -0.14 9 -0.15 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 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 17 19 20 22 23 24 rings 6 4 8 14 16 18 21 rings 6 7 9 10 11 12 13 rings 24 1 0 1 0 0 0 0 1 2