54696335 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 8 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 16 7 25 9 6 9 19 7 8 9 6 7 10 11 12 17 18 13 20 14 21 15 22 14 23 24 16 26 27 28 29 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 12 8 22 15 26 16 2 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 -0.2432 -1.2462 0.8687 -0.8558 1.4233 1.8053 0.0341 -2.2971 -0.4435 2.3816 3.1059 -3.2162 3.682 4.0451 -4.0546 -4.9893 -2.556 -2.471 1.1762 2.1352 3.3928 -3.2181 4.4112 5.0554 -1.1872 -4.0739 -6.0215 -4.9123 -4.7705 2.1031 -2.5304 -1.7704 -0.2091 0.5776 -0.7278 0.7994 -0.0867 -1.5984 1.595 -1.019 -0.1302 1.308 0.0024 0.8656 0.8207 -0.9103 0.8144 -2.7035 2.6268 -2.0349 -1.0324 2.1089 -0.2172 2.193 1.7692 0.9268 -0.1171 1.6452 -0.9668 -0.307 0.1076 -0.6592 -0.1649 0.176 -0.6147 -1.0749 -0.2729 -0.0391 0.6026 0.1029 0.389 0.7052 0.4264 1.5896 -1.7532 -1.6727 0.3673 -0.2786 0.8615 0.7098 0.474 1.037 -1.1687 -0.1771 1.2422 2.1488 2.275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342998F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18130515115277853755 10493431 412 18338799021515798264 10967382 1 18335969922690087294 10980938 120 18335135397195407310 11132069 177 18337371834317165632 11471102 22 18188498977765483329 12236239 1 17988914566677734637 12251169 10 18409164419845158888 12382932 28 18337385041030416478 12390115 104 17978799239975686432 13140716 1 18335694005364225482 13380535 21 18335982077384380862 13583140 156 16443885233161829468 14178342 30 18049989280361950362 14252887 29 18114187393216837715 14445660 50 18339920527876682368 15209294 21 18202845452734872953 15309172 13 18408316675185018503 15375462 189 17895181195661325610 15775835 57 17988927764774819801 16945 1 18263342760154238870 17844478 74 17530674394723351492 1798214 20 7853569085305437569 18186145 218 18342735204428846156 20157964 124 18125439714693137637 20261772 1 18408044022023518153 20739085 24 18262252009811717564 21501502 16 18192422189925179110 21637258 2 14996277033057189224 22182313 1 18118392948047187228 23184049 59 18407760326490751557 2334 1 18046614883540091574 23463225 33 18261100924601194958 23557571 272 15339117983466701133 2748010 2 17832968469888173398 276578 36 18342182158627778649 5104073 3 18264475364837217296 58807428 26 18335124411080891594 633830 44 18131917052569260973 76465 3 10809331261439468920 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.55 7.85 1.98 1.03 4.93 0.55 0.12 -2.76 3.97 -0.31 -0.18 0.8 -0.22 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 666.885 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.53 10 -0.15 11 -0.15 12 -0.29 13 -0.15 14 -0.15 15 -0.29 16 0.14 19 0.37 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.15 3 -0.55 4 -0.12 5 0.03 6 0.12 7 0.05 8 0.28 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 donor 6 3 4 5 6 7 9 rings 6 5 6 10 11 13 14 rings 16 0 0 0 1 1 0 0 1 15