PC-Compounds ::= { { id { id cid 68702324 }, 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, 41 }, element { o, o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 21, 21, 22 }, aid2 { 7, 11, 23, 41, 23, 17, 22, 20, 7, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 12, 13, 15, 20, 16, 35, 15, 16, 17, 36, 37, 18, 19, 23, 21, 38, 22, 39, 40 }, order { single, single, single, single, double, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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, 41 }, conformers { { x { { -28816, 10, -4 }, { 41988, 10, -4 }, { 22008, 10, -4 }, { 28749, 10, -4 }, { -19611, 10, -4 }, { -51175, 10, -4 }, { -366, 10, -2 }, { -57559, 10, -4 }, { -51282, 10, -4 }, { -59427, 10, -4 }, { -15415, 10, -4 }, { -8135, 10, -4 }, { -9066, 10, -4 }, { 11844, 10, -4 }, { 5496, 10, -4 }, { 4562, 10, -4 }, { 25981, 10, -4 }, { 35621, 10, -4 }, { 48961, 10, -4 }, { -14472, 10, -4 }, { 52208, 10, -4 }, { 41826, 10, -4 }, { 32314, 10, -4 }, { -32595, 10, -4 }, { -36416, 10, -4 }, { -68, 10, -1 }, { -57415, 10, -4 }, { -52271, 10, -4 }, { -61535, 10, -4 }, { -46569, 10, -4 }, { -45949, 10, -4 }, { -69814, 10, -4 }, { -55265, 10, -4 }, { -59543, 10, -4 }, { -14233, 10, -4 }, { 11183, 10, -4 }, { 9382, 10, -4 }, { 57036, 10, -4 }, { 62536, 10, -4 }, { 43826, 10, -4 }, { 39679, 10, -4 } }, y { { -3666, 10, -4 }, { -20813, 10, -4 }, { -11747, 10, -4 }, { 15879, 10, -4 }, { -2617, 10, -3 }, { 6201, 10, -4 }, { 7335, 10, -4 }, { -6782, 10, -4 }, { 6064, 10, -4 }, { 18172, 10, -4 }, { -1424, 10, -4 }, { -8435, 10, -4 }, { 8074, 10, -4 }, { 3552, 10, -4 }, { -5948, 10, -4 }, { 10561, 10, -4 }, { 6147, 10, -4 }, { -849, 10, -4 }, { 2348, 10, -4 }, { -18228, 10, -4 }, { 12303, 10, -4 }, { 1871, 10, -3 }, { -11284, 10, -4 }, { 16875, 10, -4 }, { 7483, 10, -4 }, { -7617, 10, -4 }, { -7111, 10, -4 }, { -15643, 10, -4 }, { 5662, 10, -4 }, { 15078, 10, -4 }, { -2618, 10, -4 }, { 17562, 10, -4 }, { 27635, 10, -4 }, { 18567, 10, -4 }, { 13548, 10, -4 }, { -11421, 10, -4 }, { 1795, 10, -3 }, { -2642, 10, -4 }, { 14985, 10, -4 }, { 26552, 10, -4 }, { -27796, 10, -4 } }, z { { -3619, 10, -4 }, { -14474, 10, -4 }, { -20411, 10, -4 }, { 12018, 10, -4 }, { 22796, 10, -4 }, { -3256, 10, -4 }, { -8156, 10, -4 }, { -8478, 10, -4 }, { 12111, 10, -4 }, { -8268, 10, -4 }, { -1829, 10, -4 }, { 7784, 10, -4 }, { -9833, 10, -4 }, { 1391, 10, -4 }, { 9392, 10, -4 }, { -8222, 10, -4 }, { 3051, 10, -4 }, { -4028, 10, -4 }, { -1759, 10, -4 }, { 16073, 10, -4 }, { 7391, 10, -4 }, { 13959, 10, -4 }, { -13634, 10, -4 }, { -445, 10, -3 }, { -19128, 10, -4 }, { -5256, 10, -4 }, { -1943, 10, -3 }, { -4798, 10, -4 }, { 15964, 10, -4 }, { 16189, 10, -4 }, { 16136, 10, -4 }, { -4832, 10, -4 }, { -4635, 10, -4 }, { -19218, 10, -4 }, { -17657, 10, -4 }, { 16894, 10, -4 }, { -14582, 10, -4 }, { -7048, 10, -4 }, { 9301, 10, -4 }, { 21186, 10, -4 }, { -20965, 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 "0418507400000002" }, { 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 { 793458, 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 { 45731, 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 { "10595046 47 17417807374823222693", "10906281 52 18337684104115099348", "11287383 113 18059852891774172557", "12107183 9 16912868556588972211", "12236239 1 15841555171701948828", "12730499 353 18130787893067024918", "12916748 109 18259706679396073405", "13140716 1 17532092885072255553", "13533116 47 17846218821774068182", "13544592 145 18335990787451547374", "13583140 156 17345753143528273363", "13726171 33 17098376182663404780", "13760787 19 16702294693636597365", "15183329 4 17561083575318396121", "15375358 24 18410855494825581742", "1601671 61 17095527258078751069", "17844677 252 17988648467431261837", "17980427 23 17533210002419578212", "200 152 16487257676990458217", "20600515 1 17895191146847869108", "20645477 70 17918278627999722222", "21033648 29 18114725101980685485", "21267235 1 13479122455607961504", "21781051 124 16878805823910416363", "22182313 1 18264506107454200211", "22224240 67 18040433296657628241", "22956985 138 16373239275063705331", "23402539 116 18334004017332346861", "23536379 177 17632295666505250373", "23557571 272 18188219817750050890", "23559900 14 18186811275147102598", "23569943 247 18193557757598619035", "25147074 1 16371578148847726390", "2916195 48 18410002265286768361", "3004659 81 16200434641520869300", "3633792 109 16630251303229525324", "4073 2 18342174518034375287", "4340502 62 17418087763009463182", "495365 180 17988634225340287960", "4990 188 18411699863979180927", "5385378 56 17750794355684190489", "633830 44 18335976507054397877", "7164475 11 16127826140644315136", "8272917 22 17489592247022365484", "9981440 41 17121675014846051169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44576, 10, -2 }, { 1315, 10, -2 }, { 195, 10, -2 }, { 168, 10, -2 }, { 9, 10, 0 }, { 83, 10, -2 }, { 3, 10, -2 }, { -473, 10, -2 }, { -98, 10, -2 }, { 28, 10, -2 }, { 67, 10, -2 }, { -76, 10, -2 }, { 68, 10, -2 }, { 249, 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 { 95383, 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 { 2458, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 29, 19, 24, 18, 20, 13, 10, 17, 30, 23, 14, 32, 27, 16, 11, 7, 25, 9, 31, 6, 15, 22, 28, 1, 4, 26, 21, 8, 12, 3, 5 } } } } }, 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 { "25", "1 -0.36", "11 0.08", "12 0.07", "13 -0.15", "15 -0.15", "16 -0.15", "17 0.31", "18 0.09", "19 -0.15", "2 -0.65", "20 0.48", "21 -0.15", "22 0.16", "23 0.63", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.5", "5 -0.56", "7 0.28" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 2 3 23 anion", "4 6 8 9 10 hydrophobe", "6 11 12 13 14 15 16 rings", "6 4 17 18 19 21 22 rings" } } }, count { heavy-atom 23, 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 } } }