PC-Compounds ::= { { id { id cid 69440110 }, 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, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 35, 35, 35 }, aid2 { 29, 30, 22, 34, 35, 33, 64, 33, 15, 17, 18, 22, 27, 28, 9, 10, 11, 36, 12, 37, 38, 13, 39, 40, 15, 16, 14, 41, 42, 14, 43, 44, 45, 46, 19, 17, 20, 21, 22, 47, 48, 25, 26, 24, 49, 23, 50, 24, 33, 51, 31, 52, 32, 53, 29, 54, 55, 30, 56, 57, 58, 59, 60, 61, 34, 62, 34, 63, 65, 66, 67 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -64538, 10, -4 }, { -2057, 10, -3 }, { 14219, 10, -4 }, { -28179, 10, -4 }, { -12551, 10, -4 }, { -3045, 10, -4 }, { -37116, 10, -4 }, { 33385, 10, -4 }, { 37869, 10, -4 }, { 42053, 10, -4 }, { 18591, 10, -4 }, { 52747, 10, -4 }, { 56914, 10, -4 }, { 61308, 10, -4 }, { 8956, 10, -4 }, { 12204, 10, -4 }, { -1362, 10, -4 }, { -16154, 10, -4 }, { 10329, 10, -4 }, { 16676, 10, -4 }, { -10717, 10, -4 }, { -24735, 10, -4 }, { -6049, 10, -4 }, { 7432, 10, -4 }, { 12954, 10, -4 }, { 9019, 10, -4 }, { -46087, 10, -4 }, { -41842, 10, -4 }, { -60308, 10, -4 }, { -56269, 10, -4 }, { 14272, 10, -4 }, { 10336, 10, -4 }, { -15439, 10, -4 }, { 12963, 10, -4 }, { 12733, 10, -4 }, { 35148, 10, -4 }, { 35977, 10, -4 }, { 32068, 10, -4 }, { 39189, 10, -4 }, { 40488, 10, -4 }, { 5453, 10, -3 }, { 55753, 10, -4 }, { 62834, 10, -4 }, { 58933, 10, -4 }, { 6061, 10, -3 }, { 71828, 10, -4 }, { -20921, 10, -4 }, { -14154, 10, -4 }, { 27102, 10, -4 }, { -21144, 10, -4 }, { 11038, 10, -4 }, { 14002, 10, -4 }, { 6965, 10, -4 }, { -42693, 10, -4 }, { -45653, 10, -4 }, { -41181, 10, -4 }, { -35575, 10, -4 }, { -61106, 10, -4 }, { -67162, 10, -4 }, { -60148, 10, -4 }, { -57044, 10, -4 }, { 16312, 10, -4 }, { 9197, 10, -4 }, { -34431, 10, -4 }, { 14033, 10, -4 }, { 2662, 10, -4 }, { 20529, 10, -4 } }, y { { 15503, 10, -4 }, { -1971, 10, -4 }, { 58954, 10, -4 }, { -4709, 10, -3 }, { -63188, 10, -4 }, { -3105, 10, -4 }, { 9868, 10, -4 }, { -3805, 10, -4 }, { -8542, 10, -4 }, { -10143, 10, -4 }, { -6283, 10, -4 }, { -5916, 10, -4 }, { -7509, 10, -4 }, { -12135, 10, -4 }, { 3287, 10, -4 }, { -18997, 10, -4 }, { -16721, 10, -4 }, { 3628, 10, -4 }, { 17681, 10, -4 }, { -32263, 10, -4 }, { -27089, 10, -4 }, { 3557, 10, -4 }, { -40166, 10, -4 }, { -42735, 10, -4 }, { 23847, 10, -4 }, { 25385, 10, -4 }, { 10218, 10, -4 }, { 17605, 10, -4 }, { 6817, 10, -4 }, { 13945, 10, -4 }, { 37716, 10, -4 }, { 39254, 10, -4 }, { -51245, 10, -4 }, { 45419, 10, -4 }, { 66222, 10, -4 }, { 7033, 10, -4 }, { -1924, 10, -3 }, { -3364, 10, -4 }, { -609, 10, -3 }, { -20966, 10, -4 }, { 4902, 10, -4 }, { -9947, 10, -4 }, { -12653, 10, -4 }, { 3219, 10, -4 }, { -23067, 10, -4 }, { -9514, 10, -4 }, { -1995, 10, -4 }, { 13827, 10, -4 }, { -34608, 10, -4 }, { -24787, 10, -4 }, { -52919, 10, -4 }, { 17979, 10, -4 }, { 20714, 10, -4 }, { 3384, 10, -4 }, { 20431, 10, -4 }, { 28158, 10, -4 }, { 16124, 10, -4 }, { -3593, 10, -4 }, { 8164, 10, -4 }, { 20544, 10, -4 }, { 3625, 10, -4 }, { 42463, 10, -4 }, { 44629, 10, -4 }, { -54629, 10, -4 }, { 76829, 10, -4 }, { 6509, 10, -3 }, { 6359, 10, -3 } }, z { { -1112, 10, -4 }, { -15518, 10, -4 }, { 5604, 10, -4 }, { 5863, 10, -4 }, { 2218, 10, -4 }, { 4471, 10, -4 }, { -4332, 10, -4 }, { -1655, 10, -4 }, { -15591, 10, -4 }, { 9367, 10, -4 }, { 658, 10, -4 }, { -17863, 10, -4 }, { 6993, 10, -4 }, { -6868, 10, -4 }, { 2874, 10, -4 }, { 912, 10, -4 }, { 3322, 10, -4 }, { 7092, 10, -4 }, { 3577, 10, -4 }, { -682, 10, -4 }, { 4222, 10, -4 }, { -5306, 10, -4 }, { 2609, 10, -4 }, { 193, 10, -4 }, { 1581, 10, -3 }, { -7977, 10, -4 }, { -15881, 10, -4 }, { 72, 10, -2 }, { -11657, 10, -4 }, { 1045, 10, -3 }, { 1649, 10, -3 }, { -7299, 10, -4 }, { 3466, 10, -4 }, { 4935, 10, -4 }, { -6586, 10, -4 }, { -1254, 10, -4 }, { -16965, 10, -4 }, { -23333, 10, -4 }, { 19153, 10, -4 }, { 9939, 10, -4 }, { -18201, 10, -4 }, { -276, 10, -2 }, { 14646, 10, -4 }, { 8074, 10, -4 }, { -7452, 10, -4 }, { -8464, 10, -4 }, { 15183, 10, -4 }, { 10416, 10, -4 }, { -2572, 10, -4 }, { 6112, 10, -4 }, { -1061, 10, -4 }, { 24906, 10, -4 }, { -17582, 10, -4 }, { -23722, 10, -4 }, { -19844, 10, -4 }, { 4304, 10, -4 }, { 16009, 10, -4 }, { -8304, 10, -4 }, { -20081, 10, -4 }, { 18271, 10, -4 }, { 14077, 10, -4 }, { 26048, 10, -4 }, { -16651, 10, -4 }, { 6425, 10, -4 }, { -4203, 10, -4 }, { -10743, 10, -4 }, { -13815, 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 "0423926E00000001" }, { 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 { 895258, 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 { 61049, 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 { "10190108 129 17547611117239889600", "102385 1 18050286174023307490", "10439779 11 18338219548797465363", "10675989 125 17687180886045363911", "10930396 42 18195781069816350736", "1100329 8 18411701010424147554", "11421498 54 18122064204239736545", "11445158 3 17611235667842267081", "11578080 2 18116715312805878284", "12058002 1 17558301819110008974", "12788726 201 18193276296001889360", "13149001 5 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ivec { 1, 58, 47, 65, 70, 26, 71, 13, 76, 8, 38, 35, 39, 48, 23, 55, 31, 11, 77, 75, 69, 15, 51, 25, 60, 67, 63, 66, 5, 53, 34, 36, 41, 32, 52, 28, 3, 16, 54, 18, 78, 49, 12, 68, 57, 61, 37, 56, 33, 27, 14, 24, 74, 50, 42, 22, 10, 29, 45, 19, 64, 72, 20, 43, 46, 30, 40, 44, 21, 6, 2, 73, 9, 7, 4, 17, 62, 59 } } } } }, 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 { "37", "1 -0.56", "11 -0.18", "15 -0.2", "17 -0.15", "18 0.32", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.3", "28 0.3", "29 0.28", "3 -0.36", "30 0.28", "31 -0.15", "32 -0.15", "33 0.63", "34 0.08", "35 0.28", "4 -0.65", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.05", "62 0.15", "63 0.15", "64 0.5", "7 -0.66", "8 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 { 94, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 4 5 33 anion", "5 6 11 15 16 17 rings", "6 1 7 27 28 29 30 rings", "6 16 17 20 21 23 24 rings", "6 19 25 26 31 32 34 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 35, 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 } } }