PC-Compounds ::= { { id { id cid 69608192 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { cl, f, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 26, 27, 27, 28, 28, 30, 30, 31, 32, 32, 33, 34, 36, 37 }, aid2 { 22, 31, 14, 15, 29, 10, 11, 40, 13, 26, 50, 26, 37, 29, 58, 59, 36, 37, 12, 38, 39, 17, 18, 29, 41, 42, 19, 20, 22, 23, 16, 43, 44, 27, 28, 21, 45, 24, 46, 22, 47, 23, 48, 25, 34, 49, 25, 51, 52, 30, 31, 53, 32, 54, 35, 36, 33, 33, 55, 56, 35, 57, 60 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, triple, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -35775, 10, -4 }, { -75374, 10, -4 }, { -42157, 10, -4 }, { 6278, 10, -4 }, { 45642, 10, -4 }, { 11133, 10, -4 }, { 10619, 10, -4 }, { 11433, 10, -4 }, { 29565, 10, -4 }, { 31921, 10, -4 }, { 51813, 10, -4 }, { 28477, 10, -4 }, { -2343, 10, -4 }, { -29128, 10, -4 }, { -44776, 10, -4 }, { -58456, 10, -4 }, { 44718, 10, -4 }, { 65126, 10, -4 }, { -11401, 10, -4 }, { -6678, 10, -4 }, { 50935, 10, -4 }, { -24793, 10, -4 }, { -2007, 10, -3 }, { 71342, 10, -4 }, { 64248, 10, -4 }, { 17496, 10, -4 }, { -60602, 10, -4 }, { -69027, 10, -4 }, { 14287, 10, -4 }, { 30267, 10, -4 }, { -73317, 10, -4 }, { -81742, 10, -4 }, { -83889, 10, -4 }, { 43663, 10, -4 }, { 37549, 10, -4 }, { 3586, 10, -3 }, { 17156, 10, -4 }, { 25131, 10, -4 }, { 30328, 10, -4 }, { 51113, 10, -4 }, { 35344, 10, -4 }, { 29753, 10, -4 }, { -44115, 10, -4 }, { -37381, 10, -4 }, { 34329, 10, -4 }, { 70775, 10, -4 }, { -8085, 10, -4 }, { 27, 10, -3 }, { -23302, 10, -4 }, { 17329, 10, -4 }, { 81707, 10, -4 }, { 69233, 10, -4 }, { -5244, 10, -3 }, { -67506, 10, -4 }, { -89975, 10, -4 }, { -93787, 10, -4 }, { 4586, 10, -3 }, { 18228, 10, -4 }, { 2313, 10, -4 }, { 11865, 10, -4 } }, y { { -2698, 10, -3 }, { 4109, 10, -4 }, { -641, 10, -3 }, { 46435, 10, -4 }, { 37081, 10, -4 }, { -22098, 10, -4 }, { -45701, 10, -4 }, { 6883, 10, -3 }, { -57761, 10, -4 }, { 38491, 10, -4 }, { 2486, 10, -3 }, { 53191, 10, -4 }, { -18177, 10, -4 }, { -10389, 10, -4 }, { 7435, 10, -4 }, { 8948, 10, -4 }, { 13018, 10, -4 }, { 24401, 10, -4 }, { -23791, 10, -4 }, { -8671, 10, -4 }, { 716, 10, -4 }, { -19897, 10, -4 }, { -4775, 10, -4 }, { 12099, 10, -4 }, { 257, 10, -4 }, { -34251, 10, -4 }, { 5756, 10, -4 }, { 13555, 10, -4 }, { 55456, 10, -4 }, { -33755, 10, -4 }, { 7168, 10, -4 }, { 14969, 10, -4 }, { 11774, 10, -4 }, { -11416, 10, -4 }, { -21615, 10, -4 }, { -45941, 10, -4 }, { -56919, 10, -4 }, { 34196, 10, -4 }, { 33187, 10, -4 }, { 45461, 10, -4 }, { 57665, 10, -4 }, { 58654, 10, -4 }, { 12748, 10, -4 }, { 11891, 10, -4 }, { 13068, 10, -4 }, { 33551, 10, -4 }, { -31107, 10, -4 }, { -424, 10, -3 }, { 2569, 10, -4 }, { -15649, 10, -4 }, { 11742, 10, -4 }, { -9255, 10, -4 }, { 2175, 10, -4 }, { 16065, 10, -4 }, { 18553, 10, -4 }, { 12872, 10, -4 }, { -46702, 10, -4 }, { 76125, 10, -4 }, { 71834, 10, -4 }, { -66261, 10, -4 } }, z { { -11122, 10, -4 }, { -30156, 10, -4 }, { 9853, 10, -4 }, { 9852, 10, -4 }, { -3627, 10, -4 }, { 8671, 10, -4 }, { 7015, 10, -4 }, { 9331, 10, -4 }, { -1721, 10, -4 }, { 658, 10, -4 }, { -5752, 10, -4 }, { 268, 10, -3 }, { 8901, 10, -4 }, { 9381, 10, -4 }, { 7667, 10, -4 }, { 1689, 10, -4 }, { -3757, 10, -4 }, { -9894, 10, -4 }, { -101, 10, -4 }, { 18144, 10, -4 }, { -59, 10, -2 }, { 14, 10, -3 }, { 18382, 10, -4 }, { -12041, 10, -4 }, { -10042, 10, -4 }, { 5101, 10, -4 }, { -11719, 10, -4 }, { 954, 10, -3 }, { 7585, 10, -4 }, { -101, 10, -4 }, { -17278, 10, -4 }, { 3981, 10, -4 }, { -9427, 10, -4 }, { -3861, 10, -4 }, { -2145, 10, -4 }, { -3366, 10, -4 }, { 344, 10, -3 }, { -6811, 10, -4 }, { 10129, 10, -4 }, { -5277, 10, -4 }, { 9978, 10, -4 }, { -6751, 10, -4 }, { 17237, 10, -4 }, { 872, 10, -4 }, { -555, 10, -4 }, { -11489, 10, -4 }, { -7434, 10, -4 }, { 25233, 10, -4 }, { 25709, 10, -4 }, { 13505, 10, -4 }, { -15267, 10, -4 }, { -11757, 10, -4 }, { -17935, 10, -4 }, { 20003, 10, -4 }, { 10092, 10, -4 }, { -13757, 10, -4 }, { -7535, 10, -4 }, { 7423, 10, -4 }, { 12609, 10, -4 }, { 4868, 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 "0426230000000001" }, { 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 { 1174772, 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 { 61033, 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 { "10675989 125 18410580552757853362", "11374522 175 18410857625377475521", "11828042 226 18409736188221423209", "14117953 113 18411424986779274366", "14415360 78 18265606770449566980", "14747282 540 18186810188657897972", "15082195 135 18340484482689265515", "15219648 89 12902642985309542495", "15320295 198 18260277372806329381", "15320467 1 18339092523087019456", "15351339 4 18261954025139243416", "15890870 6 18336274513592397740", "21133410 127 17469883749718657940", "21133410 38 18128000549687123688", "23522609 53 17773612511958245675", "23569914 2 17098017664974685293", "3388396 114 18340779126368157416", "3534868 343 17842562846701559914", "3882209 13 17973710391045422586", "58902169 19 18131627868247632055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7194, 10, -1 }, { 2142, 10, -2 }, { 945, 10, -2 }, { 149, 10, -2 }, { 342, 10, -1 }, { 442, 10, -2 }, { 43, 10, -2 }, { 1508, 10, -2 }, { 1169, 10, -2 }, { -1571, 10, -2 }, { -249, 10, -2 }, { 25, 10, -1 }, { 28, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1545325, 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 { 3933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 95, 50, 89, 54, 49, 15, 57, 82, 83, 70, 81, 80, 64, 94, 20, 18, 43, 85, 88, 86, 31, 40, 46, 96, 32, 13, 52, 93, 71, 87, 16, 45, 22, 29, 75, 6, 53, 63, 67, 68, 91, 14, 39, 60, 59, 58, 72, 55, 44, 47, 84, 34, 78, 30, 28, 24, 41, 27, 69, 90, 38, 8, 3, 35, 9, 11, 51, 74, 12, 65, 66, 76, 2, 37, 21, 77, 33, 26, 42, 17, 36, 10, 25, 62, 79, 23, 92, 19, 48, 73, 61, 7, 56, 4, 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 { "54", "1 -0.18", "10 0.37", "11 0.1", "12 0.06", "13 0.1", "14 0.08", "15 0.42", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.07", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.41", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.36", "30 0.07", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.07", "35 -0.07", "36 0.16", "37 0.47", "4 -0.57", "40 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "59 0.37", "6 -0.6", "60 0.15", "7 -0.62", "8 -0.8", "9 -0.62" } }, { 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 { 9, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 8 donor", "3 6 7 26 cation", "3 7 9 37 cation", "6 11 17 18 21 24 25 rings", "6 13 14 19 20 22 23 rings", "6 16 27 28 31 32 33 rings", "6 7 9 26 30 36 37 rings" } } }, count { heavy-atom 37, 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 9 } } }