PC-Compounds ::= { { id { id cid 71167851 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 15, 14, 16, 14, 5, 6, 17, 18, 8, 9, 13, 19, 20, 8, 10, 11, 21, 12, 14, 22, 23, 12, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -30968, 10, -4 }, { 44597, 10, -4 }, { 27046, 10, -4 }, { -23444, 10, -4 }, { -13691, 10, -4 }, { -27205, 10, -4 }, { 8988, 10, -4 }, { -255, 10, -4 }, { -17885, 10, -4 }, { 23352, 10, -4 }, { 4793, 10, -4 }, { -8642, 10, -4 }, { -37394, 10, -4 }, { 31535, 10, -4 }, { -34372, 10, -4 }, { 53545, 10, -4 }, { -32451, 10, -4 }, { -19328, 10, -4 }, { -31326, 10, -4 }, { -18219, 10, -4 }, { 3051, 10, -4 }, { 24188, 10, -4 }, { 2784, 10, -3 }, { 11908, 10, -4 }, { -11159, 10, -4 }, { -46649, 10, -4 }, { -33479, 10, -4 }, { -39844, 10, -4 }, { -29441, 10, -4 }, { -32516, 10, -4 }, { -4515, 10, -3 }, { 63574, 10, -4 }, { 50586, 10, -4 }, { 53731, 10, -4 } }, y { { -11696, 10, -4 }, { 3181, 10, -4 }, { 5075, 10, -4 }, { 1374, 10, -3 }, { 266, 10, -3 }, { 20873, 10, -4 }, { -5592, 10, -4 }, { 4654, 10, -4 }, { -9583, 10, -4 }, { -347, 10, -3 }, { -17835, 10, -4 }, { -19831, 10, -4 }, { 31921, 10, -4 }, { 2079, 10, -4 }, { -24506, 10, -4 }, { 8329, 10, -4 }, { 976, 10, -3 }, { 21051, 10, -4 }, { 13747, 10, -4 }, { 25174, 10, -4 }, { 14204, 10, -4 }, { 3463, 10, -4 }, { -12973, 10, -4 }, { -25885, 10, -4 }, { -29589, 10, -4 }, { 27889, 10, -4 }, { 39489, 10, -4 }, { 36856, 10, -4 }, { -26366, 10, -4 }, { -32487, 10, -4 }, { -24426, 10, -4 }, { 8698, 10, -4 }, { 18464, 10, -4 }, { 173, 10, -3 } }, z { { -2878, 10, -4 }, { 2391, 10, -4 }, { -12455, 10, -4 }, { 7723, 10, -4 }, { 5487, 10, -4 }, { -5333, 10, -4 }, { 6619, 10, -4 }, { 8656, 10, -4 }, { 281, 10, -4 }, { 10022, 10, -4 }, { 1414, 10, -4 }, { -1756, 10, -4 }, { -303, 10, -3 }, { -1474, 10, -4 }, { -8144, 10, -4 }, { -7523, 10, -4 }, { 12577, 10, -4 }, { 14803, 10, -4 }, { -12573, 10, -4 }, { -9928, 10, -4 }, { 12675, 10, -4 }, { 18481, 10, -4 }, { 13165, 10, -4 }, { -233, 10, -4 }, { -5762, 10, -4 }, { 1201, 10, -4 }, { 3841, 10, -4 }, { -12487, 10, -4 }, { -17747, 10, -4 }, { -876, 10, -4 }, { -10081, 10, -4 }, { -3188, 10, -4 }, { -10397, 10, -4 }, { -16248, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DEF6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 395447, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20297, 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 { "10756046 5 18270679744953293167", "11206711 2 18343010117049053515", "12186901 62 18273217503715445470", "12251169 10 9078849480064168594", "13380535 21 18200317606820114483", "14123255 52 18336548192380844832", "15775835 57 18261395512034205264", "16752209 62 18341316868794450379", "16945 1 18339632455846425875", "17134986 127 18122064191523366807", "1741750 31 18268990899514337297", "17834072 32 18336267842785961460", "18186145 218 17989487420409230168", "20300324 65 18341053024842742134", "20645477 56 18342185452962893784", "20671657 1 17904203633154265651", "20871999 31 18343300387707362208", "21029758 27 18194966477228344051", "21426921 1 18411981386015811285", "21501502 16 18264477412882950267", "21524375 3 18118399540959461121", "22620623 9 17846201285802160351", "22926399 65 18412826859113441352", "23402539 116 18341890856892859382", "23557571 272 18201726166956327268", "23558518 356 18113626667930642002", "23559900 14 17988927731053332834", "23598291 2 18041264475254810042", "2748010 2 18200877249622551835", "3268164 11 18272085036808765390", "394222 165 17829326883092594649", "559249 180 18339922615917103682", "68521 5 18340198700377132695", "7615 1 17896297186857044410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31166, 10, -2 }, { 825, 10, -2 }, { 279, 10, -2 }, { 99, 10, -2 }, { 931, 10, -2 }, { 6, 10, -1 }, { -1, 10, -2 }, { 411, 10, -2 }, { -248, 10, -2 }, { -475, 10, -2 }, { -69, 10, -2 }, { 26, 10, -2 }, { 7, 10, -2 }, { -67, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 63076, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1831, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 19, 22, 21, 27, 42, 28, 45, 34, 25, 31, 12, 29, 3, 30, 40, 23, 20, 33, 15, 39, 11, 35, 26, 44, 2, 10, 37, 32, 16, 8, 7, 18, 38, 36, 17, 41, 24, 5, 14, 13, 4, 43, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "17", "1 -0.36", "10 0.2", "11 -0.15", "12 -0.15", "14 0.66", "15 0.28", "16 0.28", "2 -0.43", "21 0.15", "24 0.15", "25 0.15", "3 -0.57", "4 0.14", "5 -0.14", "7 -0.14", "8 -0.15", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 1 acceptor", "1 13 hydrophobe", "1 3 acceptor", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }