254021 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 16 16 17 8 9 14 25 26 5 6 10 7 12 8 11 9 13 9 15 18 14 19 16 20 17 21 15 22 17 23 24 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 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 -0.8557 1.7742 -4.7342 -0.4912 0.9923 -1.143 1.7851 -0.351 1.1431 -1.3237 -2.5423 1.6865 3.1877 -3.3287 -2.7198 3.0853 3.8354 -0.9137 -3.0213 1.1624 3.7877 -3.3167 3.5838 4.92 -5.1752 -5.3035 2.895 2.7412 -0.3914 -0.7076 -0.7943 0.541 0.3699 1.7826 1.6954 -1.8452 0.6507 -2.0211 0.3158 -0.4949 -1.7423 -2.0814 -0.9135 -2.8512 1.6272 -2.9726 1.222 -2.6511 -3.0466 -0.9601 0.5187 -1.2273 -0.0011 0.0025 -0.0001 0.0003 0.0001 -0.0007 0 -0.0006 0.0005 0.0014 -0.0011 -0.0002 -0.0004 -0.0002 0.001 -0.0006 -0.0007 0.0025 -0.0018 -0.0002 -0.0005 0.0019 -0.0008 -0.001 -0.0017 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003E04500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.0184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.57 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17835492962272998106 10618630 7 18409449167724235646 10967382 1 18338517542249200038 11132069 177 18411975862656434674 11471102 20 18410007762580825375 11578080 2 17242144917708750516 11680986 33 18265054819943936899 116883 192 18341335470281569390 12032990 46 18410296886804775187 12553582 1 18411135822877427254 13140716 1 18266734877852957410 13221675 6 18410293609691948346 13583140 156 14260779530346799191 138480 1 18410575132103404684 14115302 16 17894925034842432550 14178342 30 17838602715118343657 14790565 3 17691414013939181752 15042514 8 17832987148537588610 15196674 1 18410573942201784679 15442244 35 18412547587343930289 15536298 74 18271526506445360560 16945 1 18410573976746269284 17357779 13 18263064570695628405 193761 8 18410856534060357572 19591789 44 16251673764402159463 200 152 18131624595809683951 20510252 161 18199465459322279280 20559304 39 18410013243201584150 20645477 70 18263918994446787847 21029758 11 18340761568583614141 21267235 1 18410865334342942982 21296965 67 18411417267620288891 21501502 16 18339369569266405092 221357 26 18265311986065226845 221490 88 18191593158021062771 22721475 48 18410859841142522762 2334 1 17978511158810967712 23402539 116 18270106920869844031 23463225 33 18411139159897983830 23557571 272 18129105516086706966 23559900 14 17693933000359567638 2748010 2 18122063366895043980 3091708 16 9139455668951646152 335352 9 18266741277264661629 34934 24 18339916103897051558 352729 6 17546442280597696724 5104073 3 18411136900782272714 54173680 148 17906453221407920610 7364860 26 18341331209895681096 7832392 63 18269552900348538239 81228 2 18194132827827273802 84936 182 17842559831613166113 8809292 202 18260270775784146051 9709674 26 18337956800067990947 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 333.13 6.21 2.79 0.6 2.15 1.34 0 -2.58 0 -0.72 0 -0.02 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 752.102 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 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 23 0.15 24 0.15 25 0.4 26 0.4 3 -0.9 6 0.09 7 0.09 8 0.48 9 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 5 6 7 8 9 rings 6 4 6 10 11 14 15 rings 6 5 7 12 13 16 17 rings 17 0 0 0 0 0 0 0 1 5