PC-Compounds ::= { { id { id cid 222786 }, atoms { aid { 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 26, 26 }, aid2 { 10, 48, 16, 22, 26, 54, 25, 7, 8, 12, 27, 10, 13, 17, 9, 15, 28, 11, 16, 29, 14, 22, 18, 20, 21, 14, 30, 31, 16, 32, 33, 34, 35, 19, 36, 37, 38, 39, 40, 19, 24, 41, 42, 23, 43, 44, 45, 46, 47, 26, 25, 49, 50, 25, 51, 52, 53 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 7, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 20, bottom 18, below 21, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -32449, 10, -4 }, { 4214, 10, -4 }, { -54133, 10, -4 }, { -58717, 10, -4 }, { 64175, 10, -4 }, { -1017, 10, -3 }, { -19457, 10, -4 }, { 3906, 10, -4 }, { 1049, 10, -3 }, { -32647, 10, -4 }, { 25157, 10, -4 }, { -18444, 10, -4 }, { -13399, 10, -4 }, { -32989, 10, -4 }, { 12645, 10, -4 }, { 829, 10, -4 }, { -21206, 10, -4 }, { 33221, 10, -4 }, { 26669, 10, -4 }, { 31704, 10, -4 }, { 25518, 10, -4 }, { -44965, 10, -4 }, { 46835, 10, -4 }, { 45619, 10, -4 }, { 53009, 10, -4 }, { -45416, 10, -4 }, { -8933, 10, -4 }, { 3098, 10, -4 }, { 11238, 10, -4 }, { -15473, 10, -4 }, { -17368, 10, -4 }, { -12878, 10, -4 }, { -19085, 10, -4 }, { -3916, 10, -3 }, { -36774, 10, -4 }, { 8196, 10, -4 }, { 13208, 10, -4 }, { -11733, 10, -4 }, { -25544, 10, -4 }, { -27768, 10, -4 }, { 26207, 10, -4 }, { 32624, 10, -4 }, { 2933, 10, -3 }, { 27611, 10, -4 }, { 35779, 10, -4 }, { 19889, 10, -4 }, { 21372, 10, -4 }, { -40096, 10, -4 }, { 50724, 10, -4 }, { 49886, 10, -4 }, { 50934, 10, -4 }, { -41317, 10, -4 }, { -39803, 10, -4 }, { -61996, 10, -4 } }, y { { 3047, 10, -4 }, { -24664, 10, -4 }, { 4316, 10, -4 }, { -21087, 10, -4 }, { -3208, 10, -4 }, { 1223, 10, -3 }, { 536, 10, -4 }, { 11106, 10, -4 }, { -2199, 10, -4 }, { 5315, 10, -4 }, { -4095, 10, -4 }, { 24653, 10, -4 }, { -12384, 10, -4 }, { 20494, 10, -4 }, { 23032, 10, -4 }, { -14033, 10, -4 }, { -869, 10, -4 }, { 8718, 10, -4 }, { 21796, 10, -4 }, { -1605, 10, -3 }, { -6725, 10, -4 }, { -1778, 10, -4 }, { -16632, 10, -4 }, { 8873, 10, -4 }, { -3661, 10, -4 }, { -16729, 10, -4 }, { 12096, 10, -4 }, { 11165, 10, -4 }, { -163, 10, -3 }, { 33229, 10, -4 }, { 27578, 10, -4 }, { -12424, 10, -4 }, { -21198, 10, -4 }, { 23206, 10, -4 }, { 26091, 10, -4 }, { 32394, 10, -4 }, { 23742, 10, -4 }, { -2802, 10, -4 }, { 8085, 10, -4 }, { -9257, 10, -4 }, { 2253, 10, -3 }, { 30363, 10, -4 }, { -1535, 10, -3 }, { -25608, 10, -4 }, { -6535, 10, -4 }, { 777, 10, -4 }, { -16513, 10, -4 }, { 7588, 10, -4 }, { -24692, 10, -4 }, { -18623, 10, -4 }, { 18145, 10, -4 }, { -21902, 10, -4 }, { -19573, 10, -4 }, { -17072, 10, -4 } }, z { { -18954, 10, -4 }, { 6501, 10, -4 }, { 5351, 10, -4 }, { -433, 10, -3 }, { -11427, 10, -4 }, { -2392, 10, -4 }, { 1688, 10, -4 }, { 3637, 10, -4 }, { -1102, 10, -4 }, { -4888, 10, -4 }, { 4288, 10, -4 }, { 835, 10, -4 }, { -3879, 10, -4 }, { -2126, 10, -4 }, { -442, 10, -4 }, { 1332, 10, -4 }, { 17066, 10, -4 }, { 1584, 10, -4 }, { 5349, 10, -4 }, { -3255, 10, -4 }, { 19515, 10, -4 }, { -137, 10, -4 }, { -1833, 10, -4 }, { -3596, 10, -4 }, { -6307, 10, -4 }, { -2476, 10, -4 }, { -13345, 10, -4 }, { 14562, 10, -4 }, { -12085, 10, -4 }, { -529, 10, -3 }, { 1134, 10, -3 }, { -14822, 10, -4 }, { -789, 10, -4 }, { 6511, 10, -4 }, { -10756, 10, -4 }, { 3124, 10, -4 }, { -11383, 10, -4 }, { 22189, 10, -4 }, { 21624, 10, -4 }, { 19585, 10, -4 }, { 16284, 10, -4 }, { 1959, 10, -4 }, { -13965, 10, -4 }, { 183, 10, -4 }, { 23374, 10, -4 }, { 25156, 10, -4 }, { 22094, 10, -4 }, { -22888, 10, -4 }, { -8154, 10, -4 }, { 8487, 10, -4 }, { -5463, 10, -4 }, { 622, 10, -3 }, { -11401, 10, -4 }, { -12558, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003664200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766252, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55924, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17749108906578344145", "11089746 13 12757150211805518750", "11961588 58 17168430466958310924", "12011746 2 18333452040635186236", "12166972 35 18130792290913414176", "12236239 1 17703794734137163625", "12403259 226 18411693279457296937", "12403259 415 18334287665262238133", "12553582 1 18340193133524621032", "12788726 201 18263642879273271761", "12916754 54 18342457054105105505", "13140716 1 18337944714045208123", "13224815 77 18260263027662760601", "13288520 33 18272092681840255893", "13533116 47 17916586582293646664", "13583140 156 16588032324565918536", "13862211 1 18409727357351755674", "14787075 74 18260830423028853971", "14790565 3 18338243664985967544", "15142383 8 14836134220959800915", "15196674 1 18410572868565748040", "16752209 62 18338790114159892800", "16945 1 18265037073170640257", "17349148 13 17967531263860336025", "17492 89 18411976940804450351", "18186145 218 18335972129886656333", "18608769 82 18263369246922336170", "18681886 176 18411978096398150688", "19591789 44 18410571773259202411", "200 152 18060700589110798272", "20028762 73 18201151143813661183", "20645477 70 18336824290448761092", "21033648 29 18114451318883901964", "21267235 1 18412552028113312975", "21857420 4 15617161551310948206", "221357 26 18412824681301200084", "22393880 68 18334848394595897269", "23402539 116 18342174453419565565", "23522609 53 18124066552316765177", "23559900 14 18412538838200532512", "335352 9 18411981348084110845", "34797466 226 15140976040475092374", "350125 39 18411422791244013961", "465052 167 18202006567959092727", "5104073 3 18343297041922668712", "59755656 215 18408040697903746319", "7495541 125 17561079232974435346", "9709674 26 18335702792556024705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 1175, 10, -2 }, { 243, 10, -2 }, { 112, 10, -2 }, { 102, 10, -2 }, { 38, 10, -2 }, { 25, 10, -2 }, { -36, 10, -1 }, { -289, 10, -2 }, { -6, 10, -1 }, { 2, 10, -2 }, { 9, 10, -2 }, { -12, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1094227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2745, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 0.34", "11 0.14", "13 0.06", "16 0.45", "18 -0.28", "19 0.14", "2 -0.57", "22 0.45", "23 0.06", "24 -0.14", "25 0.49", "26 0.34", "3 -0.57", "4 -0.68", "48 0.4", "5 -0.57", "51 0.15", "54 0.4", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "5 6 7 10 12 14 rings", "6 11 18 20 23 24 25 rings", "6 6 7 8 9 13 16 rings", "6 8 9 11 15 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } } }