PC-Compounds ::= { { id { id cid 71296118 }, 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 }, element { s, f, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24 }, aid2 { 3, 4, 5, 14, 15, 8, 10, 13, 22, 30, 23, 24, 11, 12, 10, 11, 13, 25, 26, 15, 16, 27, 28, 17, 18, 19, 20, 29, 23, 31, 24, 32, 21, 33, 21, 34, 35, 36, 37, 38, 39, 40 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 7222, 10, -4 }, { -4015, 10, -4 }, { 16408, 10, -4 }, { 4401, 10, -4 }, { -7162, 10, -4 }, { -45656, 10, -4 }, { 31221, 10, -4 }, { -9224, 10, -4 }, { -28569, 10, -4 }, { -18881, 10, -4 }, { -2246, 10, -3 }, { 1129, 10, -4 }, { -42697, 10, -4 }, { 16621, 10, -4 }, { 3379, 10, -4 }, { 8906, 10, -4 }, { 25673, 10, -4 }, { 14862, 10, -4 }, { 13406, 10, -4 }, { 18935, 10, -4 }, { 21185, 10, -4 }, { -59685, 10, -4 }, { 32663, 10, -4 }, { 22335, 10, -4 }, { -19427, 10, -4 }, { -27216, 10, -4 }, { -48993, 10, -4 }, { -45314, 10, -4 }, { 7234, 10, -4 }, { -39959, 10, -4 }, { 27631, 10, -4 }, { 7858, 10, -4 }, { 15157, 10, -4 }, { 24984, 10, -4 }, { 28992, 10, -4 }, { -66149, 10, -4 }, { -61712, 10, -4 }, { -6243, 10, -3 }, { 39896, 10, -4 }, { 21319, 10, -4 } }, y { { -6249, 10, -4 }, { 31958, 10, -4 }, { 5294, 10, -4 }, { -14271, 10, -4 }, { -1776, 10, -4 }, { -1248, 10, -3 }, { -3404, 10, -3 }, { 9134, 10, -4 }, { -2186, 10, -4 }, { -8747, 10, -4 }, { 9126, 10, -4 }, { 18566, 10, -4 }, { -6223, 10, -4 }, { -17134, 10, -4 }, { 29772, 10, -4 }, { 16444, 10, -4 }, { -11803, 10, -4 }, { -30908, 10, -4 }, { 38856, 10, -4 }, { 25528, 10, -4 }, { 36735, 10, -4 }, { -16135, 10, -4 }, { -20605, 10, -4 }, { -38855, 10, -4 }, { -17783, 10, -4 }, { 16459, 10, -4 }, { 2678, 10, -4 }, { -13144, 10, -4 }, { 7798, 10, -4 }, { -20876, 10, -4 }, { -1192, 10, -4 }, { -35462, 10, -4 }, { 4758, 10, -3 }, { 23878, 10, -4 }, { 43809, 10, -4 }, { -734, 10, -3 }, { -20744, 10, -4 }, { -23357, 10, -4 }, { -16957, 10, -4 }, { -49657, 10, -4 } }, z { { -15122, 10, -4 }, { -15463, 10, -4 }, { -16844, 10, -4 }, { -27244, 10, -4 }, { -7998, 10, -4 }, { 1222, 10, -3 }, { 12501, 10, -4 }, { 35, 10, -4 }, { -21, 10, -2 }, { -9368, 10, -4 }, { 3849, 10, -4 }, { 3504, 10, -4 }, { -749, 10, -4 }, { -4303, 10, -4 }, { -449, 10, -3 }, { 14887, 10, -4 }, { 4807, 10, -4 }, { -5023, 10, -4 }, { -11, 10, -2 }, { 18277, 10, -4 }, { 10282, 10, -4 }, { 1301, 10, -3 }, { 1291, 10, -3 }, { 3521, 10, -4 }, { -15296, 10, -4 }, { 10228, 10, -4 }, { -2026, 10, -4 }, { -886, 10, -3 }, { 21267, 10, -4 }, { 13273, 10, -4 }, { 5539, 10, -4 }, { -11932, 10, -4 }, { -7327, 10, -4 }, { 27144, 10, -4 }, { 1292, 10, -3 }, { 12155, 10, -4 }, { 22729, 10, -4 }, { 525, 10, -3 }, { 20129, 10, -4 }, { 337, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FE47600000001" }, { 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 { 60515, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40614, 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 { "10382601 240 18199192969575666905", "107951 10 17761786465137190348", "1100329 8 18196367246409653698", "11578080 2 17895462631667248757", "12160290 23 17264137159886978109", "12293681 25 18043502011703346165", "12553582 1 18342173332597235871", "12592029 89 18195247938834739553", "12788726 201 17759546377245347867", "13140716 1 18126006215697906155", "133893 2 18056171761204123767", "13583140 156 18409438194594549655", "14866123 147 17546153564970685810", "14955137 171 17845952800068518150", "15475509 35 18115042895664887283", "20600515 1 17978518529054287669", "20691752 17 18049996993796595444", "21421861 104 18200890542725285313", "22956985 138 18335134353492650059", "23419403 2 18119217633065520997", "23557571 272 17624700055064437806", "23558518 356 16761119914622282425", "23559900 14 18041288776543533503", "244849 19 18042380535881837447", "3380486 145 17700389422050732727", "3421961 26 18408606980952145651", "394222 165 17915472798763527963", "58807428 26 18053094322441848929", "81228 2 17409665250506232965", "90316 7 17982449291517965595", "9841814 1 18269574805087981659", "9999458 23 18194126441132283716" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4638, 10, -1 }, { 663, 10, -2 }, { 537, 10, -2 }, { 177, 10, -2 }, { 1368, 10, -2 }, { 87, 10, -2 }, { 49, 10, -2 }, { -471, 10, -2 }, { -423, 10, -2 }, { -67, 10, -1 }, { -99, 10, -2 }, { -34, 10, -2 }, { -15, 10, -2 }, { 41, 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 { 992786, 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 { 26, 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, 7, 8, 6, 23, 20, 3, 25, 14, 17, 12, 18, 16, 2, 10, 9, 4, 11, 15, 21, 13, 5, 22, 24, 19 } } } } }, 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 { "35", "1 1.29", "10 -0.3", "11 -0.15", "12 0.05", "13 0.45", "14 -0.01", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.27", "23 0.16", "24 0.16", "25 0.15", "26 0.15", "29 0.15", "3 -0.65", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.65", "40 0.15", "5 0.32", "6 -0.9", "7 -0.62", "8 -0.2", "9 -0.18" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "5 5 8 9 10 11 rings", "6 12 15 16 19 20 21 rings", "6 7 14 17 18 23 24 rings" } } }, count { heavy-atom 24, 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 } } }