PC-Compounds ::= { { id { id cid 69748749 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 6, 12, 8, 16, 33, 16, 8, 9, 14, 7, 8, 17, 10, 11, 18, 12, 13, 19, 20, 21, 22, 23, 24, 25, 15, 26, 27, 16, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, double, 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, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 17, 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 }, conformers { { x { { -20161, 10, -4 }, { -5661, 10, -4 }, { 12673, 10, -4 }, { 32174, 10, -4 }, { 5436, 10, -4 }, { -19552, 10, -4 }, { -23263, 10, -4 }, { -6004, 10, -4 }, { 5255, 10, -4 }, { -23556, 10, -4 }, { -36746, 10, -4 }, { -5443, 10, -4 }, { 17797, 10, -4 }, { 18292, 10, -4 }, { 26871, 10, -4 }, { 21889, 10, -4 }, { -2689, 10, -3 }, { -15775, 10, -4 }, { -26918, 10, -4 }, { -13652, 10, -4 }, { -30409, 10, -4 }, { -36289, 10, -4 }, { -40117, 10, -4 }, { -44483, 10, -4 }, { -4926, 10, -4 }, { 23205, 10, -4 }, { 15183, 10, -4 }, { 1762, 10, -3 }, { 26492, 10, -4 }, { 22671, 10, -4 }, { 36634, 10, -4 }, { 28534, 10, -4 }, { 15238, 10, -4 } }, y { { -1882, 10, -3 }, { 13665, 10, -4 }, { 15548, 10, -4 }, { 21423, 10, -4 }, { -1703, 10, -4 }, { -821, 10, -4 }, { 5389, 10, -4 }, { 4132, 10, -4 }, { -13648, 10, -4 }, { 20632, 10, -4 }, { 86, 10, -4 }, { -21765, 10, -4 }, { -17788, 10, -4 }, { 4933, 10, -4 }, { -26034, 10, -4 }, { 1477, 10, -3 }, { 2191, 10, -4 }, { 2928, 10, -4 }, { 25059, 10, -4 }, { 24791, 10, -4 }, { 23982, 10, -4 }, { -10389, 10, -4 }, { 5712, 10, -4 }, { 112, 10, -3 }, { -31033, 10, -4 }, { -9239, 10, -4 }, { -23797, 10, -4 }, { 10725, 10, -4 }, { -2066, 10, -4 }, { -36065, 10, -4 }, { -27308, 10, -4 }, { -21929, 10, -4 }, { 22007, 10, -4 } }, z { { -6038, 10, -4 }, { -19122, 10, -4 }, { 12791, 10, -4 }, { 2792, 10, -4 }, { -557, 10, -3 }, { -6537, 10, -4 }, { 6892, 10, -4 }, { -11262, 10, -4 }, { 1776, 10, -4 }, { 5886, 10, -4 }, { 11741, 10, -4 }, { 2343, 10, -4 }, { 9089, 10, -4 }, { -7923, 10, -4 }, { 229, 10, -4 }, { 2912, 10, -4 }, { -14122, 10, -4 }, { 14534, 10, -4 }, { 15329, 10, -4 }, { 3812, 10, -4 }, { -1976, 10, -4 }, { 14864, 10, -4 }, { 20525, 10, -4 }, { 4051, 10, -4 }, { 797, 10, -3 }, { 13228, 10, -4 }, { 17908, 10, -4 }, { -17206, 10, -4 }, { -9287, 10, -4 }, { -1191, 10, -4 }, { 5025, 10, -4 }, { -975, 10, -3 }, { 19713, 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 "0428480D00000001" }, { 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 { 409019, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "108231 29 17974010552881830546", "12251169 10 18339642235370790683", "12423570 1 10722258745429251311", "12716301 132 16664288764284043405", "13132413 78 18054226518981399632", "13140716 1 18334857225365708299", "13380535 21 18337116756014602206", "13839132 238 18129674121799731629", "14614273 12 18117819213188350735", "14617773 55 18129924772213241271", "14787075 74 17190649603806125655", "15309172 13 18042961163319495540", "15775835 57 18272099326413041353", "16945 1 18337954618065602103", "20344682 10 18192448565408884929", "20379382 53 18338514140730021302", "20510252 161 17763180645580120224", "20511035 2 18117020830734938379", "20723712 36 17769390322176369411", "21061003 4 17976536113741858670", "21501502 16 18342170107002722282", "23236772 104 18197779006248977455", "23402539 116 17625251292605398934", "2748010 2 17968645021783954655", "276578 36 18338252534309003697", "305870 269 18411418418877492984", "3286 77 18263370200499904371", "4175511 71 18054514603828532098", "5255222 1 18334573525547822422", "568465 68 17828505586302966283", "5845 1 12459025493866230767", "7364860 26 18341895186399312974", "81228 2 17253134841265196738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31053, 10, -2 }, { 468, 10, -2 }, { 285, 10, -2 }, { 126, 10, -2 }, { 71, 10, -2 }, { 36, 10, -2 }, { -24, 10, -2 }, { -61, 10, -2 }, { 144, 10, -2 }, { -163, 10, -2 }, { 34, 10, -2 }, { 36, 10, -2 }, { -32, 10, -2 }, { -25, 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 { 612854, 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 { 1864, 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, 19, 5, 32, 30, 23, 13, 4, 26, 29, 6, 37, 31, 16, 15, 33, 22, 25, 18, 12, 40, 10, 20, 28, 11, 17, 34, 24, 35, 38, 8, 7, 39, 3, 14, 36, 27, 2, 21, 9 } } } } }, 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 { "14", "1 -0.33", "12 -0.05", "13 0.14", "14 0.36", "16 0.66", "2 -0.57", "25 0.15", "3 -0.65", "33 0.5", "4 -0.57", "5 -0.47", "6 0.29", "8 0.57", "9 -0.03" } }, { 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 { 46, 10, -1 } }, { 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 16 anion", "3 7 10 11 hydrophobe", "6 1 5 6 8 9 12 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 2 } } }