68891122 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 5 6 7 7 7 8 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 9 6 6 9 10 21 11 8 9 12 11 15 16 13 14 20 14 22 23 17 24 18 25 19 26 19 27 28 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 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 -1.6524 0.6974 -4.5577 -4.9975 1.4957 -4.3028 -0.8426 -1.9118 0.5065 2.8832 -3.1833 -1.0449 -3.3859 -2.3166 3.4139 3.7186 4.7801 5.0846 5.6156 -0.2258 1.1964 -4.371 -2.4747 2.8329 3.3179 5.1948 5.7353 6.6793 2.0856 0.9986 0.7548 1.174 -0.475 0.6298 -0.4168 0.3925 0.108 -0.1907 -0.159 -1.778 -1.5201 -2.3296 0.7825 -0.884 1.0624 -0.6041 0.3691 -2.424 -1.1964 -1.9656 -3.3891 1.3607 -1.6448 1.8201 -1.1439 0.5869 0.2322 -1.4521 1.7157 -0.3938 0.1902 0.4954 -0.434 -0.0502 -0.611 0.22 0.1053 -0.6623 -0.1231 -0.507 -0.6266 1.0957 -0.5976 1.1249 0.2782 -0.9687 0.8433 -0.0067 -0.6863 -1.3307 1.7607 -1.2563 1.8068 0.3009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041B31F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.3941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336546126569907135 10366900 7 17632289073255671577 10912923 1 18262232326451028786 11089746 13 17274811459551028130 11132069 177 18272092682077379367 12107183 9 17686893926374369920 12236239 1 18187363246325124102 12251169 10 18408881828625279356 12390115 104 17773049565820470793 12403814 3 17968090915563840933 12596602 18 17967257502655718569 12616971 3 17894344506315427062 12633257 1 18272933825531509392 13167823 11 18261107496033338338 13533116 47 17417250914676415574 13583140 156 16200145534371774230 13675066 3 17458063754926495679 13760787 5 17530679944322316246 13897977 58 18411420635138568500 14341114 176 18409451358647991664 14341114 328 18408886248225767848 14573314 32 17418102013689813246 15375358 24 17060623308525529606 15375462 189 18040709273506370696 15537594 2 18040152907970312442 17980427 23 18272652398089700197 1813 80 17168431471891345430 18785283 64 15359124756906269964 19050596 39 18334853944205177594 19489759 90 17561080311005880187 19784866 170 18342745104244327111 200 152 18041551537683149174 20600515 1 18059309724414489769 20645477 56 18343019977929974844 20645477 70 15285628860399900704 21065198 48 18335697286793163814 21637258 2 15502383374169167521 2297311 6 18130518517155573124 23402539 116 18201993339760403957 23503953 91 18410283727568059034 23557571 272 17631745974773182295 23559900 14 17988659475505918550 25147074 1 18193567881230972757 26918003 58 17095526192758127849 2838139 119 14044643041044479131 300161 21 18409721881268160860 4214541 1 18411134757925757558 474 4 17533783968959267580 5104073 3 18337952406495003504 542803 24 18261110794552098510 573450 72 18411693326923190902 58807428 26 18339652152772355403 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 365.31 11.75 1.81 1.08 7.1 0.31 -0.17 -1.87 -2.99 -1.72 0.17 0.12 -0.09 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 2 5 3 4 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.12 11 0.13 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 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.52 4 -0.52 5 -0.55 6 0.91 7 0.09 8 0.18 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 6 10 15 16 17 18 19 rings 6 7 8 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 2