PC-Compounds ::= { { id { id cid 18651 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 7, 51, 3, 4, 10, 22, 7, 8, 15, 5, 12, 23, 6, 9, 24, 11, 16, 17, 13, 19, 9, 25, 26, 27, 28, 13, 29, 30, 14, 18, 31, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 20, 41, 42, 43, 44, 45, 21, 46, 47, 48, 49, 50, 21, 52, 53 }, 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, double, single, single } }, stereo { tetrahedral { center 2, above 3, top 10, bottom 4, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 7, bottom 8, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 5, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 9, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 16, bottom 11, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 13, bottom 3, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 14, bottom 18, below 31, parity clockwise, 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 { { -47619, 10, -4 }, { -15841, 10, -4 }, { -23277, 10, -4 }, { -1314, 10, -4 }, { 6348, 10, -4 }, { 21482, 10, -4 }, { -37607, 10, -4 }, { -15922, 10, -4 }, { -1078, 10, -4 }, { -25334, 10, -4 }, { 27793, 10, -4 }, { 5554, 10, -4 }, { -39415, 10, -4 }, { 20314, 10, -4 }, { -2375, 10, -3 }, { 29163, 10, -4 }, { 2299, 10, -3 }, { 42845, 10, -4 }, { -39671, 10, -4 }, { 44097, 10, -4 }, { 50241, 10, -4 }, { -15333, 10, -4 }, { -1264, 10, -4 }, { 6226, 10, -4 }, { -163, 10, -2 }, { -20772, 10, -4 }, { -33, 10, -3 }, { 3703, 10, -4 }, { -23881, 10, -4 }, { -23907, 10, -4 }, { 26893, 10, -4 }, { 534, 10, -4 }, { 4662, 10, -4 }, { -45498, 10, -4 }, { -44527, 10, -4 }, { 24814, 10, -4 }, { 21273, 10, -4 }, { -13856, 10, -4 }, { -29279, 10, -4 }, { -28761, 10, -4 }, { 25797, 10, -4 }, { 26896, 10, -4 }, { 33451, 10, -4 }, { 17721, 10, -4 }, { 191, 10, -2 }, { 445, 10, -2 }, { 47191, 10, -4 }, { -32557, 10, -4 }, { -38947, 10, -4 }, { -49766, 10, -4 }, { -56311, 10, -4 }, { 50088, 10, -4 }, { 61091, 10, -4 } }, y { { -962, 10, -3 }, { 7543, 10, -4 }, { -5011, 10, -4 }, { 8339, 10, -4 }, { -4348, 10, -4 }, { -4104, 10, -4 }, { -228, 10, -3 }, { -17352, 10, -4 }, { -17466, 10, -4 }, { 18957, 10, -4 }, { 918, 10, -3 }, { 2115, 10, -3 }, { 12973, 10, -4 }, { 21664, 10, -4 }, { -6031, 10, -4 }, { -15919, 10, -4 }, { -5382, 10, -4 }, { 10242, 10, -4 }, { -5785, 10, -4 }, { -14228, 10, -4 }, { -2521, 10, -4 }, { 7201, 10, -4 }, { 8686, 10, -4 }, { -3929, 10, -4 }, { -17534, 10, -4 }, { -26566, 10, -4 }, { -19486, 10, -4 }, { -25951, 10, -4 }, { 27616, 10, -4 }, { 22353, 10, -4 }, { 9046, 10, -4 }, { 29968, 10, -4 }, { 21864, 10, -4 }, { 15052, 10, -4 }, { 17712, 10, -4 }, { 30622, 10, -4 }, { 22799, 10, -4 }, { -6123, 10, -4 }, { 2253, 10, -4 }, { -1529, 10, -3 }, { -17235, 10, -4 }, { -2528, 10, -3 }, { -497, 10, -3 }, { 253, 10, -3 }, { -14954, 10, -4 }, { 13154, 10, -4 }, { 18187, 10, -4 }, { -779, 10, -4 }, { -166, 10, -2 }, { -2977, 10, -4 }, { -6255, 10, -4 }, { -23038, 10, -4 }, { -21, 10, -2 } }, z { { 4031, 10, -4 }, { -2503, 10, -4 }, { 2556, 10, -4 }, { 2401, 10, -4 }, { -25, 10, -2 }, { 1735, 10, -4 }, { -2986, 10, -4 }, { -294, 10, -3 }, { 1158, 10, -4 }, { 988, 10, -4 }, { -3542, 10, -4 }, { -2556, 10, -4 }, { -769, 10, -4 }, { 128, 10, -3 }, { 18087, 10, -4 }, { -4961, 10, -4 }, { 17126, 10, -4 }, { -425, 10, -4 }, { -17779, 10, -4 }, { -5283, 10, -4 }, { -3116, 10, -4 }, { -13492, 10, -4 }, { 13343, 10, -4 }, { -13512, 10, -4 }, { -13895, 10, -4 }, { 498, 10, -4 }, { 1188, 10, -3 }, { -3871, 10, -4 }, { -5554, 10, -4 }, { 11308, 10, -4 }, { -14525, 10, -4 }, { 1592, 10, -4 }, { -13473, 10, -4 }, { 8112, 10, -4 }, { -9228, 10, -4 }, { -3173, 10, -4 }, { 1214, 10, -3 }, { 22721, 10, -4 }, { 22631, 10, -4 }, { 2115, 10, -3 }, { -15324, 10, -4 }, { 288, 10, -4 }, { 20316, 10, -4 }, { 2252, 10, -3 }, { 20744, 10, -4 }, { 10014, 10, -4 }, { -6618, 10, -4 }, { -244, 10, -2 }, { -19383, 10, -4 }, { -21024, 10, -4 }, { 1259, 10, -4 }, { -7399, 10, -4 }, { -3329, 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 "000048DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 770184, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30534, 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 { "10062212 137 18272929402047152909", "10366900 7 17530966894917956243", "10967382 1 18410856594179018964", "11132069 177 18411695509030016176", "11471102 20 18410855482177991884", "11578080 2 17416940916589953089", "12011746 2 18334855004597843869", "12236239 1 17775570853520010715", "12403259 226 18412539946681987329", "12553582 1 18409439280561664761", "12788726 201 18195244408340376640", "13140716 1 18050568735484319553", "13221675 6 18335421287662112442", "13224815 77 18260265248113301921", "13296908 3 18259991486955922714", "13583140 156 17095235947600467667", "13862211 1 18411132520374747702", "15099037 51 18409446968674444111", "15196674 1 18410857642087794172", "15309172 13 18343029890777927467", "15375358 24 18408603673647888338", "15536298 74 18342455954582960520", "15788980 27 18272370858524507470", "15848702 151 17988369173960074502", "16752209 62 18337945710240230609", "16945 1 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source "openeye.com", release "2012.01.18" }, value fval { 2363, 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 { "9", "1 -0.68", "16 0.14", "18 0.14", "20 -0.29", "21 -0.29", "51 0.4", "52 0.15", "53 0.15", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 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 { "6", "1 1 acceptor", "1 1 donor", "5 2 3 7 10 13 rings", "6 2 3 4 5 8 9 rings", "6 4 5 6 11 12 14 rings", "6 6 11 16 18 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }