PC-Compounds ::= { { id { id cid 71779725 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 13, 21, 10, 13, 25, 8, 11, 7, 21, 27, 7, 8, 12, 9, 13, 14, 16, 11, 17, 18, 15, 23, 15, 24, 26, 28, 29, 30, 19, 31, 20, 32, 20, 33, 34, 22, 35, 36, 37 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 35, 36, 37 }, conformers { { x { { -512, 10, -4 }, { 17739, 10, -4 }, { -21391, 10, -4 }, { -8849, 10, -4 }, { 15949, 10, -4 }, { 12833, 10, -4 }, { 212, 10, -2 }, { -1677, 10, -4 }, { 34828, 10, -4 }, { -2907, 10, -3 }, { -22661, 10, -4 }, { 18093, 10, -4 }, { -7737, 10, -4 }, { 40089, 10, -4 }, { 31721, 10, -4 }, { 44054, 10, -4 }, { -42862, 10, -4 }, { -3031, 10, -3 }, { -50376, 10, -4 }, { -44109, 10, -4 }, { 146, 10, -2 }, { 8447, 10, -4 }, { 11696, 10, -4 }, { 50683, 10, -4 }, { -2604, 10, -3 }, { 35815, 10, -4 }, { 12042, 10, -4 }, { 40541, 10, -4 }, { 5419, 10, -3 }, { 44746, 10, -4 }, { -4781, 10, -3 }, { -25565, 10, -4 }, { -61108, 10, -4 }, { -49966, 10, -4 }, { 14121, 10, -4 }, { -1906, 10, -4 }, { 8588, 10, -4 } }, y { { -18801, 10, -4 }, { 19724, 10, -4 }, { -12183, 10, -4 }, { -827, 10, -4 }, { 15106, 10, -4 }, { -891, 10, -3 }, { 2184, 10, -4 }, { -741, 10, -3 }, { 415, 10, -4 }, { -5235, 10, -4 }, { 47, 10, -3 }, { -21776, 10, -4 }, { -13471, 10, -4 }, { -1245, 10, -3 }, { -23545, 10, -4 }, { 12098, 10, -4 }, { -398, 10, -3 }, { 755, 10, -3 }, { 3098, 10, -4 }, { 8866, 10, -4 }, { 22813, 10, -4 }, { 36262, 10, -4 }, { -30523, 10, -4 }, { -14014, 10, -4 }, { -16155, 10, -4 }, { -33561, 10, -4 }, { 18876, 10, -4 }, { 18918, 10, -4 }, { 8993, 10, -4 }, { 17513, 10, -4 }, { -8424, 10, -4 }, { 1208, 10, -3 }, { 4132, 10, -4 }, { 14383, 10, -4 }, { 41332, 10, -4 }, { 34912, 10, -4 }, { 42461, 10, -4 } }, z { { -20627, 10, -4 }, { -20245, 10, -4 }, { -13529, 10, -4 }, { 8823, 10, -4 }, { 2795, 10, -4 }, { 2778, 10, -4 }, { 3985, 10, -4 }, { 233, 10, -4 }, { 637, 10, -3 }, { -4151, 10, -4 }, { 6845, 10, -4 }, { 3957, 10, -4 }, { -12326, 10, -4 }, { 7549, 10, -4 }, { 6343, 10, -4 }, { 7701, 10, -4 }, { -5933, 10, -4 }, { 1617, 10, -3 }, { 3429, 10, -4 }, { 14468, 10, -4 }, { -8795, 10, -4 }, { -5839, 10, -4 }, { 3107, 10, -4 }, { 9401, 10, -4 }, { -2164, 10, -3 }, { 7274, 10, -4 }, { 11402, 10, -4 }, { 15516, 10, -4 }, { 10466, 10, -4 }, { -1789, 10, -4 }, { -14525, 10, -4 }, { 24841, 10, -4 }, { 2123, 10, -4 }, { 21764, 10, -4 }, { 2018, 10, -4 }, { -2584, 10, -4 }, { -14846, 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 "0447458D00000001" }, { 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 { 881421, 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 { 40628, 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 16805599257575150979", "10382601 240 18336255795977157458", "11578080 2 17553998292297967488", "11640471 11 18129103488097199984", "12236239 1 18202558475762767810", "12422481 6 17983014449026659089", "12507557 5 18335700568200867241", "12633257 1 17530962535542079280", "13134695 92 18334011674826694204", "13140716 1 18044656640367025488", "13583140 156 18186802509055599715", "13965767 371 17769955488322587161", "14341114 176 18410580578491058627", "14739800 52 17058907005772381042", "14790565 3 18118127102890028940", "14955137 171 18335713779567787920", "15238133 3 17896050844866074949", "1601671 61 18334576876002244492", "17349148 13 18059853957216361663", "17357779 13 18041545949793599316", "17357990 137 18200327609466540061", "1813 80 18264780852691632438", "18785283 64 17532101672717813756", "20645476 183 18199749309585015015", "20715895 44 17840591393074053393", "20739085 24 18336829702117876210", "21033648 29 17023173947227073237", "21041028 32 18261108509339762588", "21304253 335 18343023255143385865", "22149856 69 17130733634324556867", "23175994 123 17676488289678064954", "23184049 59 18342174432029267826", "23558518 356 17609774562996676442", "23559900 14 18333729135220353427", "3411729 13 14997150105393020126", "3472631 163 16845290544895642073", "350125 39 17611192950281436058", "4409770 3 15677764965929314687", "474 4 18336542836645856120", "5104073 3 18343857827329020267", "6034566 193 17538007248850881540", "6992083 37 18271232868116194406", "7064713 232 17702944721491405857", "84936 182 17839455927536473104", "9971528 1 18408885114180471264", "9981440 41 17332227106007757728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42607, 10, -2 }, { 856, 10, -2 }, { 276, 10, -2 }, { 15, 10, -1 }, { 525, 10, -2 }, { 193, 10, -2 }, { 45, 10, -2 }, { -9, 10, -2 }, { -321, 10, -2 }, { -269, 10, -2 }, { 94, 10, -2 }, { 58, 10, -2 }, { 6, 10, -2 }, { -136, 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 { 932659, 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 { 2288, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 8, 7, 4, 5, 9, 3, 6, 2 } } } } }, 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 { "31", "1 -0.57", "10 0.12", "11 0.18", "12 -0.15", "13 0.63", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 0.06", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.37", "3 -0.55", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.63", "5 -0.55", "6 0.09", "7 0.12", "8 0.36", "9 -0.14" } }, { 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 { 3, 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 10 11 17 18 19 20 rings", "6 3 4 8 10 11 13 rings", "6 6 7 9 12 14 15 rings" } } }, count { heavy-atom 22, 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 18 } } }