3330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 16 16 15 15 15 10 15 6 9 23 16 17 18 11 12 13 14 13 19 14 20 21 22 17 18 1 1 1 1 1 1 1 1 2 3 3 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 3.7995 5.6302 4.5515 3.6636 -1.8504 -2.6106 -5.1466 -5.0337 -0.4521 2.3142 0.3304 0.1484 1.7136 1.5316 4.3992 -3.8876 -4.5822 -4.5189 -0.1253 -0.4296 2.3181 1.9861 -2.2467 -0.4268 0.1114 -1.699 0.3475 0.7058 -0.404 -2.5461 2.0168 0.6149 0.435 1.7689 -0.6291 1.679 -0.719 -0.4298 -0.2818 -1.5334 0.9897 2.7443 -1.5485 2.5813 -1.6934 1.6279 1.4892 0.4241 -0.154 -0.6584 -0.0329 -0.0672 -0.0228 0.4461 -0.1927 -0.5055 -0.1556 -0.3862 -0.312 -0.5427 0.2799 0.0828 0.025 0.283 -0.0051 -0.422 -0.2819 -0.6996 0.1046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D0200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.1174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18114185258607678285 11401426 45 18343864398723518517 11405975 8 18412268350435908953 12236239 1 18333733520518748516 12596602 18 18343579659803499362 12670543 26 7925643227968381952 13167823 11 18335420201035717771 13675066 3 17846780710822958269 13760787 5 17240208745897643453 13862211 1 18334009510421756714 14252887 29 17632307765148587806 15196674 1 18410858784638811221 15788980 27 18186524302094982697 17862501 102 18410855490472663643 18186145 218 13984668087510410405 200 152 18343301479035055437 20028762 73 18057603359635811191 20281475 54 18334016111817873053 20645477 70 18187646946453616342 21267235 1 18338243751043211855 21421861 104 17679582229488608467 21637258 2 17095787864173211482 23402539 116 18335699438270956021 23559900 14 18200884954561545334 23622692 118 18269829977864241999 26918003 58 18273214179711555657 3286 77 18336827614711101173 4214541 1 18410858763717823645 4463277 17 18410295809416863028 465052 167 18336270140529960038 5104073 3 18341336686205986953 559249 180 18408319965610073515 573450 72 18408038511875857081 59755656 520 16732704948690501409 76465 3 18113890572253497418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 322.82 12.45 1.94 0.76 1.95 0.17 0.11 3.82 2.22 2.31 0 -0.51 0.02 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.213 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 20 8 14 6 16 9 21 15 3 19 7 13 4 17 5 12 10 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.34 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 1.3 16 0.66 17 0.45 18 0.45 19 0.15 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.4 3 -0.34 4 -0.36 5 -0.46 6 -0.49 7 -0.56 8 -0.56 9 0.1 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 6 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 9 10 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 1