76632 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 12 13 13 13 6 12 9 13 7 21 22 5 6 8 7 14 15 10 16 17 9 18 11 11 19 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 1.5197 -2.9946 3.8051 0.5201 1.8528 0.4119 2.5335 -0.6248 -1.8777 -0.8412 -1.9859 1.9242 -4.2432 1.7269 2.522 1.8807 2.6805 -0.5489 -0.9318 -2.9266 4.1977 3.6844 1.8689 1.2923 2.9586 -4.465 -5.0223 -4.2903 1.8568 -1.2456 -2.0789 -0.2297 -0.8106 1.0796 -1.511 -1.0111 -0.4832 1.6074 0.826 2.6437 -0.6433 -1.5293 -0.0449 -2.302 -0.7954 -2.0334 2.6265 1.2985 -2.5804 -2.7678 2.081 3.5345 2.9602 0.213 -1.3909 -0.3846 -0.3703 0.254 -0.2264 0.2567 0.596 -0.2121 -0.5857 0.4135 0.1015 -0.5241 -0.3672 0.7482 -0.0842 1.4182 1.0045 -0.974 -1.403 0.7762 -0.8903 -0.6282 -1.0218 0.5148 1.6857 0.8176 0.589 0.5618 0.0975 -1.1474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00012B5800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.1212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18124595542395514140 11206711 2 18041273249798863295 11680986 33 18190748720105587875 12032990 46 18338237063636726555 12138202 78 18410011078190095757 12346645 6 18268991058390924381 12524768 44 18262796401337605075 13380535 220 18188496769820341284 13380535 76 17974844274520839091 14128692 85 18261963950786772540 14252887 29 18117002285240176075 14911166 2 18118675531299702285 15219456 202 18336254730350617901 15536298 74 18411981398943015177 161256 15 18334855047468596676 16945 1 18047758384154360773 18186145 218 17894622674214935439 20588541 1 18045783643916913121 20645477 70 18337381751687270423 20871998 22 18410571764885571738 20871999 31 18189900811819627550 21296965 67 18340769230546891818 21501502 16 18411147921742388229 22213442 358 18411981326092237942 23402539 116 18191301573044765262 23552423 10 18113620101046231125 23557571 272 18198632025788795430 23559900 14 17906444438828028514 2748010 2 18260254266219796157 3071541 250 18410301302136384292 4663303 62 18342728650604437208 5493415 88 18337387145727830850 7364860 26 18342175621919799176 81228 2 17766563443754012584 84936 31 17632289108148101276 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 5.48 2.48 0.77 2.48 1.13 -0.02 -3.35 0.23 -2.34 -0.08 -0.16 0.08 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 508.591 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 15 10 7 17 9 13 12 16 6 5 14 8 1 4 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 -0.15 11 -0.15 12 0.28 13 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.36 22 0.36 3 -0.99 4 -0.14 5 0.14 6 0.08 7 0.27 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 6 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 1