PC-Compounds ::= { { id { id cid 68550025 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 7, 32, 14, 34, 16, 35, 5, 6, 17, 8, 9, 10, 7, 18, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 12, 13, 14, 30, 15, 31, 16, 16, 33 }, 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, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 20, 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 }, conformers { { x { { 5086, 10, -4 }, { -3257, 10, -3 }, { -48028, 10, -4 }, { 28226, 10, -4 }, { 3803, 10, -3 }, { 14927, 10, -4 }, { 4618, 10, -4 }, { 34225, 10, -4 }, { 37995, 10, -4 }, { 51865, 10, -4 }, { -9436, 10, -4 }, { -14636, 10, -4 }, { -17196, 10, -4 }, { -27596, 10, -4 }, { -30155, 10, -4 }, { -35357, 10, -4 }, { 28231, 10, -4 }, { 1177, 10, -3 }, { 14466, 10, -4 }, { 691, 10, -3 }, { 42513, 10, -4 }, { 32208, 10, -4 }, { 25598, 10, -4 }, { 46748, 10, -4 }, { 38603, 10, -4 }, { 29299, 10, -4 }, { 59565, 10, -4 }, { 54731, 10, -4 }, { 52109, 10, -4 }, { -8663, 10, -4 }, { -13285, 10, -4 }, { -2487, 10, -4 }, { -36092, 10, -4 }, { -25808, 10, -4 }, { -51868, 10, -4 } }, y { { -13224, 10, -4 }, { 2062, 10, -3 }, { 4442, 10, -4 }, { -643, 10, -3 }, { 3698, 10, -4 }, { -63, 10, -3 }, { -11182, 10, -4 }, { 924, 10, -3 }, { 14955, 10, -4 }, { -2863, 10, -4 }, { -6977, 10, -4 }, { 5019, 10, -4 }, { -15101, 10, -4 }, { 8892, 10, -4 }, { -11228, 10, -4 }, { 768, 10, -4 }, { -14132, 10, -4 }, { 3265, 10, -4 }, { 743, 10, -3 }, { -20799, 10, -4 }, { 15148, 10, -4 }, { 1217, 10, -4 }, { 1598, 10, -3 }, { 21419, 10, -4 }, { 11051, 10, -4 }, { 21573, 10, -4 }, { 4383, 10, -4 }, { -7022, 10, -4 }, { -11022, 10, -4 }, { 11349, 10, -4 }, { -24474, 10, -4 }, { -18784, 10, -4 }, { -17651, 10, -4 }, { 249, 10, -2 }, { -2385, 10, -4 } }, z { { -19693, 10, -4 }, { -8156, 10, -4 }, { 8333, 10, -4 }, { -58, 10, -3 }, { 3467, 10, -4 }, { -1388, 10, -4 }, { -5577, 10, -4 }, { 17248, 10, -4 }, { -6929, 10, -4 }, { 4068, 10, -4 }, { -1873, 10, -4 }, { -6733, 10, -4 }, { 6395, 10, -4 }, { -3327, 10, -4 }, { 9802, 10, -4 }, { 4942, 10, -4 }, { 6105, 10, -4 }, { 8339, 10, -4 }, { -8766, 10, -4 }, { -816, 10, -4 }, { 21348, 10, -4 }, { 24444, 10, -4 }, { 1704, 10, -3 }, { -5505, 10, -4 }, { -1716, 10, -3 }, { -6223, 10, -4 }, { 6954, 10, -4 }, { -5664, 10, -4 }, { 11387, 10, -4 }, { -13247, 10, -4 }, { 10258, 10, -4 }, { -22207, 10, -4 }, { 16251, 10, -4 }, { -13683, 10, -4 }, { 14098, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0415FD8900000001" }, { 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 { 363383, 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 { 40601, 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 { "10618630 7 12973873785284181714", "11127187 94 10735876175395789857", "11132069 177 18409737270215194695", "11543360 7 12319448922518334466", "12119455 92 17988922262589501662", "122479 349 18409444752460945213", "12251169 10 17967254208257306022", "12507560 40 18188771643474509158", "12596602 18 16660651785977803753", "12892183 10 17385722495552441184", "13214271 11 18272371988391121583", "13296909 8 17240478100713924423", "13675066 3 18341044190590847634", "13897977 58 18041569138374615268", "14252887 29 13912320171084473552", "14289901 80 18186801413321818834", "14341114 176 18040159517708443200", "14420673 8 17751635456178630746", "15219456 202 18340492157737742407", "15309172 13 17775287187682919198", "15375462 189 16009021796460864392", "1813 80 15068907404424795950", "18186145 218 16917068888754750952", "19862831 5 14620794898793103266", "20361792 2 13984659278247766462", "20374829 77 9223228520986920689", "20432913 95 13840263684705139344", "20645477 56 18343585152655447399", "20645477 70 17489033656550758470", "20871999 31 11527950041125055731", "21065199 12 18187364346221861018", "21119208 17 13542467561544136880", "212847 35 18130791170412077496", "21499 59 16988843882118091454", "21503847 285 17894632574178012196", "21524375 3 18060136552752515678", "21650355 55 17968384566978661403", "22079108 93 16701749357861371931", "22854114 59 18342461443313677611", "22926399 37 16774080670001050251", "23402539 116 18333725845507376623", "23402655 69 13973974198758459722", "23403322 49 8358268037588962648", "23557571 272 18410022017877850821", "23559900 14 18262237695102386358", "27216 239 18342735260474430505", "351380 180 18410288116476028729", "42 15 17748547043573421266", "474 4 16343986931298903658", "77779 3 18113620105815854648", "90316 7 16805319955551420285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30668, 10, -2 }, { 968, 10, -2 }, { 156, 10, -2 }, { 126, 10, -2 }, { 468, 10, -2 }, { 33, 10, -2 }, { -5, 10, -2 }, { 249, 10, -2 }, { 295, 10, -2 }, { -77, 10, -2 }, { -24, 10, -2 }, { 41, 10, -2 }, { -1, 10, -1 }, { 57, 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 { 624152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 25, 18, 14, 2, 27, 4, 13, 7, 23, 6, 22, 20, 12, 24, 5, 19, 3, 11, 21, 8, 9, 16, 17, 10, 15 } } } } }, 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 { "20", "1 -0.68", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.08", "17 0.36", "2 -0.53", "3 -0.53", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.45", "35 0.45", "4 -0.9", "5 0.27", "6 0.27", "7 0.42" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "4 5 8 9 10 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }