54719916 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 8 8 7 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 2 3 3 3 4 4 4 5 5 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 36 6 5 6 7 6 8 10 9 11 12 13 9 22 14 15 23 24 25 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 35 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 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 2.2913 0.0108 -1.2537 1.2437 -1.2285 -0.0503 -2.4825 1.1962 -0.0572 2.52 -2.4985 -3.3835 -2.7703 3.1491 3.1001 -4.5727 -3.9593 4.3583 4.3091 -4.8605 4.9383 -0.0427 -3.0824 -2.2986 -3.1122 -3.1671 -2.0833 2.7089 2.6215 -5.2723 -4.1845 4.8481 4.7608 -5.7861 5.8798 2.002 -2.7155 1.466 -0.5133 -0.5369 -1.9185 0.2368 0.2393 -1.8798 -2.5759 0.196 -2.7086 0.0439 1.1628 0.5723 0.514 0.772 1.8908 1.2665 1.2082 1.6954 1.5844 -3.6592 -2.7312 -3.7501 -2.2848 -0.6562 1.3198 0.3322 0.2282 0.6232 2.6084 1.5596 1.456 2.2627 2.125 -3.6428 -0.059 0.0791 -0.0478 -0.0187 -0.1085 -0.0076 -0.0048 -0.052 -0.1109 0.0248 -0.2922 1.0418 -1.0097 -1.1619 1.2528 1.0835 -0.968 -1.1207 1.2941 0.0785 0.1073 -0.1915 0.6325 -0.5692 -1.0942 1.8444 -1.8373 -2.1268 2.1864 1.9008 -1.7515 -2.0447 2.2502 0.1112 0.1395 -0.0822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342F5AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.2705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17329711432162567126 10493431 412 18411704300696299673 10498660 4 18343302591220939512 11543360 7 15339111364231254849 12236239 1 17822009848401337696 12390115 104 18270413787655953944 12403259 118 17749387087500183677 12403259 415 18189904115266649893 12403814 3 17676481774529214381 12788726 201 17609506282154458130 12892183 10 16877661240721651825 12969540 114 18273208690595781989 13140716 1 18267021850230103473 13544653 18 11746933200586599590 13965767 371 18114729482962923780 14178342 30 18337945809082786698 14341114 328 16877951558925449816 15342168 16 18410295770614360421 1601671 61 18334299760022064380 16752209 62 18194958767550875670 1741750 31 18342174479252828555 1798214 55 18412262830806678420 1813 80 11314309408266853458 18186145 218 18131635599246792944 193927 3 8502373360029955041 19784866 170 18260834786620577128 19784866 34 18343298154382397193 204376 136 18410855451838907635 20645477 56 18410013255717526316 20671657 53 10087637100396596935 20739085 24 18049181985345516481 21236236 1 18341047540022020031 21452121 103 18338229345822725258 21756936 100 17203065018634809411 22079108 93 18131356323778511393 22149856 69 18190766167381134985 22182313 1 18270700738779907303 23227448 37 18338518663336274781 23402539 116 18342735273929297964 23557571 272 18129675230043699518 23559900 14 17678465147260828907 25147074 1 18339625798362592007 2748010 2 18411992346635895895 283562 15 18123741225929463283 335352 9 18339360769559027878 350125 39 18193842544321161620 469060 322 18119260690719214315 495365 180 18121765146194326133 5104073 3 18190187793703995977 56616090 163 18412272726638142998 59755656 215 18340771430266330558 633830 44 17773042960339519549 7808743 9 18263930002490496908 9862522 239 18114730590726681613 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 9.97 2.74 1.11 1.02 2.14 -0.08 -7.66 -0.87 -0.86 0.38 0.31 -0.43 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 912.316 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.53 10 0.03 11 0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.01 5 -0.03 6 0.62 7 0.12 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 6 10 14 15 18 19 21 rings 6 3 4 5 6 8 9 rings 6 7 12 13 16 17 20 rings 21 0 0 0 0 0 0 0 1 8