PC-Compounds ::= { { id { id cid 71148130 }, 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 }, element { o, o, o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18 }, aid2 { 12, 13, 13, 15, 10, 27, 11, 28, 14, 31, 16, 9, 16, 26, 17, 37, 38, 10, 13, 19, 11, 20, 12, 21, 14, 22, 23, 24, 25, 17, 29, 30, 18, 32, 33, 34, 35, 36 }, order { single, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 2, below 23, parity counterclockwise, 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, 36, 37, 38 }, conformers { { x { { -9138, 10, -4 }, { 13875, 10, -4 }, { -17347, 10, -4 }, { -38071, 10, -4 }, { -27983, 10, -4 }, { 25086, 10, -4 }, { 9266, 10, -4 }, { 36633, 10, -4 }, { -885, 10, -4 }, { -14856, 10, -4 }, { -25645, 10, -4 }, { -21933, 10, -4 }, { 1343, 10, -4 }, { -31984, 10, -4 }, { 18314, 10, -4 }, { 21393, 10, -4 }, { 31759, 10, -4 }, { 30171, 10, -4 }, { 161, 10, -4 }, { -15388, 10, -4 }, { -26997, 10, -4 }, { -21546, 10, -4 }, { 1463, 10, -4 }, { -32158, 10, -4 }, { -42063, 10, -4 }, { 7609, 10, -4 }, { -17055, 10, -4 }, { -36994, 10, -4 }, { 10986, 10, -4 }, { 19356, 10, -4 }, { -34485, 10, -4 }, { 39015, 10, -4 }, { 30811, 10, -4 }, { 24466, 10, -4 }, { 38474, 10, -4 }, { 34147, 10, -4 }, { 45867, 10, -4 }, { 37841, 10, -4 } }, y { { -11727, 10, -4 }, { -8067, 10, -4 }, { 28574, 10, -4 }, { 9302, 10, -4 }, { -31456, 10, -4 }, { 18405, 10, -4 }, { 19358, 10, -4 }, { -36059, 10, -4 }, { 11164, 10, -4 }, { 1578, 10, -3 }, { 596, 10, -3 }, { -8395, 10, -4 }, { -363, 10, -3 }, { -18471, 10, -4 }, { -19832, 10, -4 }, { 2225, 10, -3 }, { -23901, 10, -4 }, { 30745, 10, -4 }, { 1247, 10, -3 }, { 17135, 10, -4 }, { 6839, 10, -4 }, { -9609, 10, -4 }, { -4744, 10, -4 }, { -18238, 10, -4 }, { -16592, 10, -4 }, { 2254, 10, -3 }, { 27583, 10, -4 }, { 8475, 10, -4 }, { -27865, 10, -4 }, { -17891, 10, -4 }, { -37705, 10, -4 }, { -15792, 10, -4 }, { -25487, 10, -4 }, { 39104, 10, -4 }, { 34763, 10, -4 }, { 24638, 10, -4 }, { -38325, 10, -4 }, { -34481, 10, -4 } }, z { { 333, 10, -3 }, { 3218, 10, -4 }, { 2949, 10, -4 }, { -4393, 10, -4 }, { -545, 10, -4 }, { 12148, 10, -4 }, { -4899, 10, -4 }, { -3881, 10, -4 }, { 1384, 10, -4 }, { -2905, 10, -4 }, { 1735, 10, -4 }, { -206, 10, -3 }, { -1989, 10, -4 }, { 3434, 10, -4 }, { -3356, 10, -4 }, { 1083, 10, -4 }, { 246, 10, -3 }, { -7712, 10, -4 }, { 12241, 10, -4 }, { -13777, 10, -4 }, { 12584, 10, -4 }, { -12972, 10, -4 }, { -12931, 10, -4 }, { 14382, 10, -4 }, { -387, 10, -4 }, { -14407, 10, -4 }, { 12618, 10, -4 }, { -14022, 10, -4 }, { -1919, 10, -4 }, { -14103, 10, -4 }, { 309, 10, -3 }, { 114, 10, -3 }, { 13261, 10, -4 }, { -11862, 10, -4 }, { -1838, 10, -4 }, { -15865, 10, -4 }, { -212, 10, -4 }, { -13878, 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 "043DA26200000001" }, { 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 { 329241, 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 { 66031, 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 { "10967382 1 18122343742228271051", "11578080 2 17096626744036937478", "11680986 33 18410849945511557553", "12839892 36 18123734611895443138", "13140716 1 18410583868525606667", "13380535 21 18411143575572977865", "14790565 3 17331128196113498936", "15042514 8 17255963897552658946", "16945 1 18339365141487172393", "193761 8 18410293614203005061", "19591789 44 17979358882508176150", "20028762 73 16831515051189981566", "20510252 161 17910683385974153969", "20600515 1 17981894042889286054", "20905425 154 18341902934398547726", "21029758 11 18053091835581859805", "21029758 27 18046079154720042541", "21339142 51 18048877390469804006", "21501502 16 18412546535129664217", "21650355 55 17976532815539453730", "2334 1 18338234998200244027", "23366157 5 18114181956099431590", "23402539 116 17766840910983027677", "23559900 14 18411692171571486258", "2748010 2 18409168844162640303", "350125 39 18194127304975000497", "43471831 8 18193838369364926096", "589210 1 18411422812433630513", "59755656 215 18265336281687605687", "7364860 26 18413106156467665304", "81228 2 17550964593724876978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32525, 10, -2 }, { 604, 10, -2 }, { 452, 10, -2 }, { 75, 10, -2 }, { 57, 10, -2 }, { 175, 10, -2 }, { 5, 10, -2 }, { 21, 10, -1 }, { -22, 10, -2 }, { -386, 10, -2 }, { -37, 10, -2 }, { -28, 10, -2 }, { -2, 10, -1 }, { 12, 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 { 641313, 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 { 1913, 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, 13, 40, 64, 116, 104, 17, 73, 70, 27, 76, 103, 106, 4, 85, 74, 90, 36, 112, 110, 69, 59, 5, 49, 51, 79, 94, 114, 89, 77, 56, 10, 98, 32, 50, 82, 37, 57, 67, 38, 99, 71, 72, 107, 15, 117, 81, 93, 87, 83, 43, 92, 124, 97, 123, 28, 54, 48, 41, 46, 122, 31, 12, 80, 3, 53, 88, 24, 96, 47, 66, 23, 35, 30, 39, 16, 68, 78, 121, 55, 61, 108, 101, 58, 25, 118, 102, 100, 33, 34, 42, 119, 84, 75, 109, 60, 111, 18, 62, 86, 20, 105, 65, 52, 9, 21, 29, 91, 26, 95, 14, 113, 44, 7, 19, 125, 115, 45, 22, 6, 8, 63, 120, 2, 11 } } } } }, 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 { "24", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.28", "16 0.57", "17 0.27", "18 0.06", "2 -0.56", "26 0.37", "27 0.4", "28 0.4", "3 -0.68", "31 0.4", "37 0.36", "38 0.36", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 -0.99", "9 0.3" } }, { 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 { 72, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "6 1 9 10 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }