PC-Compounds ::= { { id { id cid 242332 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21 }, aid2 { 13, 52, 21, 53, 4, 6, 9, 22, 5, 11, 23, 7, 12, 24, 8, 15, 18, 10, 13, 19, 14, 17, 25, 10, 26, 27, 28, 29, 14, 30, 31, 16, 32, 33, 16, 34, 35, 36, 20, 37, 38, 39, 40, 21, 41, 42, 43, 44, 45, 46, 47, 48, 21, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 11, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 15, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 17, below 51, 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 }, conformers { { x { { -52242, 10, -4 }, { 59118, 10, -4 }, { 1625, 10, -4 }, { -6504, 10, -4 }, { -20675, 10, -4 }, { 16533, 10, -4 }, { -2813, 10, -3 }, { 22746, 10, -4 }, { -5795, 10, -4 }, { -2045, 10, -3 }, { 393, 10, -4 }, { -30641, 10, -4 }, { -41713, 10, -4 }, { 14985, 10, -4 }, { 24779, 10, -4 }, { -4436, 10, -3 }, { 37709, 10, -4 }, { 17172, 10, -4 }, { -29888, 10, -4 }, { 39813, 10, -4 }, { 45525, 10, -4 }, { 2062, 10, -4 }, { -7144, 10, -4 }, { -196, 10, -2 }, { 21948, 10, -4 }, { -5504, 10, -4 }, { -693, 10, -4 }, { -20553, 10, -4 }, { -25315, 10, -4 }, { -4934, 10, -4 }, { -49, 10, -4 }, { -28911, 10, -4 }, { -3008, 10, -3 }, { -40914, 10, -4 }, { 19514, 10, -4 }, { 15539, 10, -4 }, { 23173, 10, -4 }, { 21329, 10, -4 }, { -51297, 10, -4 }, { -48899, 10, -4 }, { 41701, 10, -4 }, { 39464, 10, -4 }, { 13743, 10, -4 }, { 27336, 10, -4 }, { 11039, 10, -4 }, { -35113, 10, -4 }, { -20365, 10, -4 }, { -3574, 10, -3 }, { 41954, 10, -4 }, { 45058, 10, -4 }, { 45427, 10, -4 }, { -54465, 10, -4 }, { 59308, 10, -4 } }, y { { -11151, 10, -4 }, { -335, 10, -4 }, { -4347, 10, -4 }, { 7922, 10, -4 }, { 7233, 10, -4 }, { -413, 10, -3 }, { -5653, 10, -4 }, { 9528, 10, -4 }, { -17757, 10, -4 }, { -17606, 10, -4 }, { 21158, 10, -4 }, { 18309, 10, -4 }, { -2845, 10, -4 }, { 21533, 10, -4 }, { -15452, 10, -4 }, { 12065, 10, -4 }, { 10581, 10, -4 }, { -6139, 10, -4 }, { -7574, 10, -4 }, { -14508, 10, -4 }, { -833, 10, -4 }, { -3263, 10, -4 }, { 7485, 10, -4 }, { 7344, 10, -4 }, { 10111, 10, -4 }, { -20395, 10, -4 }, { -25861, 10, -4 }, { -17182, 10, -4 }, { -27038, 10, -4 }, { 29555, 10, -4 }, { 22741, 10, -4 }, { 27321, 10, -4 }, { 21167, 10, -4 }, { -4252, 10, -4 }, { 30858, 10, -4 }, { 2184, 10, -3 }, { -15142, 10, -4 }, { -25293, 10, -4 }, { 13523, 10, -4 }, { 1684, 10, -3 }, { 20116, 10, -4 }, { 10788, 10, -4 }, { -16145, 10, -4 }, { -5151, 10, -4 }, { 1066, 10, -4 }, { -16976, 10, -4 }, { -7987, 10, -4 }, { 465, 10, -4 }, { -16861, 10, -4 }, { -22246, 10, -4 }, { 407, 10, -4 }, { -8671, 10, -4 }, { -1257, 10, -4 } }, z { { -1771, 10, -4 }, { -1464, 10, -4 }, { -3048, 10, -4 }, { 2247, 10, -4 }, { -3544, 10, -4 }, { 2, 10, -1 }, { 477, 10, -4 }, { -2381, 10, -4 }, { -586, 10, -4 }, { -5316, 10, -4 }, { -1343, 10, -4 }, { -209, 10, -4 }, { -6268, 10, -4 }, { 3142, 10, -4 }, { -4767, 10, -4 }, { -3358, 10, -4 }, { 821, 10, -4 }, { 1736, 10, -3 }, { 15753, 10, -4 }, { -2074, 10, -4 }, { -5671, 10, -4 }, { -14005, 10, -4 }, { 13167, 10, -4 }, { -14523, 10, -4 }, { -13352, 10, -4 }, { 10028, 10, -4 }, { -5909, 10, -4 }, { -16286, 10, -4 }, { -2555, 10, -4 }, { 3271, 10, -4 }, { -12196, 10, -4 }, { -618, 10, -3 }, { 10353, 10, -4 }, { -17121, 10, -4 }, { -445, 10, -4 }, { 14083, 10, -4 }, { -15625, 10, -4 }, { -139, 10, -3 }, { 4996, 10, -4 }, { -12115, 10, -4 }, { -2877, 10, -4 }, { 11643, 10, -4 }, { 20196, 10, -4 }, { 21272, 10, -4 }, { 22824, 10, -4 }, { 17874, 10, -4 }, { 21102, 10, -4 }, { 20328, 10, -4 }, { 8424, 10, -4 }, { -7821, 10, -4 }, { -16562, 10, -4 }, { 7358, 10, -4 }, { 8214, 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 "0003B29C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 748787, 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 { 40687, 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 17676483969183487113", "10967382 1 18411698794162974452", "11132069 177 18341044194500764456", "11471102 20 18411980282378053876", "12011746 2 18408599258389814381", "12236239 1 17967249780684100390", "12403259 226 18341324595999784841", "12403259 415 18131342012657551617", "12788726 201 18195242226539149337", "13140716 1 18124601039520837763", "13221675 6 18408322206854806954", "13224815 77 18186799179706527745", "13288520 33 18343303660482874588", "13862211 1 18411416207291108382", "14790565 3 17476366002308835585", "15099037 51 18411417297975197541", "15196674 1 18411418384311831461", "15309172 13 18271814527184507763", "15375358 24 18412544301672966750", "15536298 74 18343016722508424648", "15788980 27 18409450280373836446", "15848702 151 17774731874112629278", 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"2012.11.26" }, value fval { 2333, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.68", "13 0.28", "2 -0.68", "21 0.28", "52 0.4", "53 0.4" } }, { 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 { 22, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "5 5 7 12 13 16 rings", "6 3 4 5 7 9 10 rings", "6 3 4 6 8 11 14 rings", "6 6 8 15 17 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }