PC-Compounds ::= { { id { id cid 60192566 }, 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 }, element { br, s, o, o, o, 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, 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, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 31, 3, 6, 19, 23, 63, 24, 9, 12, 11, 24, 49, 20, 22, 10, 18, 34, 13, 20, 14, 15, 35, 13, 36, 37, 21, 16, 38, 39, 17, 40, 41, 17, 42, 43, 44, 45, 23, 46, 47, 25, 26, 27, 28, 22, 48, 24, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 29, 30, 31, 61, 32, 62, 33, 33, 64, 65 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 19, bottom 6, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 18, bottom 10, below 34, 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, 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 }, conformers { { x { { 2638, 10, -4 }, { 45201, 10, -4 }, { 47438, 10, -4 }, { 41719, 10, -4 }, { -30563, 10, -4 }, { 2943, 10, -3 }, { -40534, 10, -4 }, { -16613, 10, -4 }, { 21092, 10, -4 }, { 7058, 10, -4 }, { -54058, 10, -4 }, { 20437, 10, -4 }, { 6695, 10, -4 }, { -62581, 10, -4 }, { -61385, 10, -4 }, { -66885, 10, -4 }, { -66522, 10, -4 }, { 25834, 10, -4 }, { 50949, 10, -4 }, { -4714, 10, -4 }, { -5186, 10, -4 }, { -16527, 10, -4 }, { 37973, 10, -4 }, { -29494, 10, -4 }, { 42068, 10, -4 }, { 65475, 10, -4 }, { 50001, 10, -4 }, { -5613, 10, -4 }, { -174, 10, -3 }, { -10365, 10, -4 }, { -2617, 10, -4 }, { -11245, 10, -4 }, { -7368, 10, -4 }, { 2173, 10, -3 }, { -53743, 10, -4 }, { 20954, 10, -4 }, { 22303, 10, -4 }, { -71478, 10, -4 }, { -57306, 10, -4 }, { -55116, 10, -4 }, { -6995, 10, -3 }, { -59903, 10, -4 }, { -76826, 10, -4 }, { -76395, 10, -4 }, { -5976, 10, -3 }, { 1818, 10, -3 }, { 27357, 10, -4 }, { -5425, 10, -4 }, { -38993, 10, -4 }, { 35691, 10, -4 }, { 46732, 10, -4 }, { 31714, 10, -4 }, { 42744, 10, -4 }, { 46267, 10, -4 }, { 71979, 10, -4 }, { 66385, 10, -4 }, { 69428, 10, -4 }, { 57131, 10, -4 }, { 40237, 10, -4 }, { 52627, 10, -4 }, { 187, 10, -3 }, { -13397, 10, -4 }, { 49348, 10, -4 }, { -14936, 10, -4 }, { -811, 10, -3 } }, y { { -51839, 10, -4 }, { 957, 10, -3 }, { 17456, 10, -4 }, { -28422, 10, -4 }, { 34013, 10, -4 }, { 9441, 10, -4 }, { 13443, 10, -4 }, { 1704, 10, -4 }, { -2881, 10, -4 }, { 2071, 10, -4 }, { 18323, 10, -4 }, { 20985, 10, -4 }, { 15879, 10, -4 }, { 9301, 10, -4 }, { 17872, 10, -4 }, { -2102, 10, -4 }, { 3534, 10, -4 }, { -11987, 10, -4 }, { 19531, 10, -4 }, { -4662, 10, -4 }, { 22832, 10, -4 }, { 15232, 10, -4 }, { -20098, 10, -4 }, { 21698, 10, -4 }, { 1644, 10, -3 }, { 15703, 10, -4 }, { 34378, 10, -4 }, { -19018, 10, -4 }, { -27054, 10, -4 }, { -24866, 10, -4 }, { -40938, 10, -4 }, { -38751, 10, -4 }, { -46787, 10, -4 }, { -7905, 10, -4 }, { 28536, 10, -4 }, { 24362, 10, -4 }, { 2937, 10, -3 }, { 14761, 10, -4 }, { 5643, 10, -4 }, { 20691, 10, -4 }, { 24722, 10, -4 }, { -10513, 10, -4 }, { -5839, 10, -4 }, { 3264, 10, -4 }, { -2456, 10, -4 }, { -19298, 10, -4 }, { -6657, 10, -4 }, { 33595, 10, -4 }, { 3415, 10, -4 }, { -2649, 10, -3 }, { -14092, 10, -4 }, { 19828, 10, -4 }, { 5935, 10, -4 }, { 21794, 10, -4 }, { 17528, 10, -4 }, { 5086, 10, -4 }, { 21517, 10, -4 }, { 36929, 10, -4 }, { 37715, 10, -4 }, { 40589, 10, -4 }, { -22544, 10, -4 }, { -18766, 10, -4 }, { -33699, 10, -4 }, { -43305, 10, -4 }, { -57589, 10, -4 } }, z { { -22989, 10, -4 }, { -9273, 10, -4 }, { -21834, 10, -4 }, { 14344, 10, -4 }, { -584, 10, -4 }, { -401, 10, -3 }, { 331, 10, -3 }, { 1203, 10, -4 }, { -3774, 10, -4 }, { -2102, 10, -4 }, { 4425, 10, -4 }, { -6311, 10, -4 }, { -3557, 10, -4 }, { 13257, 10, -4 }, { -8931, 10, -4 }, { 4072, 10, -4 }, { -10136, 10, -4 }, { 7566, 10, -4 }, { 4701, 10, -4 }, { 191, 10, -4 }, { -2687, 10, -4 }, { -252, 10, -4 }, { 3455, 10, -4 }, { 845, 10, -4 }, { 16793, 10, -4 }, { 7693, 10, -4 }, { 106, 10, -3 }, { 124, 10, -3 }, { -9483, 10, -4 }, { 12978, 10, -4 }, { -847, 10, -3 }, { 13992, 10, -4 }, { 327, 10, -3 }, { -13515, 10, -4 }, { 8367, 10, -4 }, { -16726, 10, -4 }, { 402, 10, -4 }, { 1663, 10, -3 }, { 22123, 10, -4 }, { -17451, 10, -4 }, { -866, 10, -3 }, { 4905, 10, -4 }, { 6724, 10, -4 }, { -1486, 10, -3 }, { -16343, 10, -4 }, { 10292, 10, -4 }, { 16985, 10, -4 }, { -3886, 10, -4 }, { 3913, 10, -4 }, { -5137, 10, -4 }, { 1164, 10, -4 }, { 16694, 10, -4 }, { 19695, 10, -4 }, { 25445, 10, -4 }, { -942, 10, -4 }, { 10282, 10, -4 }, { 16099, 10, -4 }, { -6881, 10, -4 }, { -2405, 10, -4 }, { 9709, 10, -4 }, { -18706, 10, -4 }, { 21455, 10, -4 }, { 11427, 10, -4 }, { 23135, 10, -4 }, { 4226, 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 "0396773600000001" }, { 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 { 1018719, 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 { 55902, 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 { "10074138 170 18192977438601163347", "102385 1 17619346949909647337", "10319688 67 18269256002292136960", "10906281 52 18269562787173317428", "11135926 11 18409727349479324077", "11136131 41 18260821554011669715", "11488393 25 18125454011974660259", "11578080 2 17559102397035592928", "11719270 70 18336541634582657017", "11991303 11 18042127712030694919", "12440605 4 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65637, 10, -2 }, { 1419, 10, -2 }, { 619, 10, -2 }, { 146, 10, -2 }, { 1075, 10, -2 }, { 944, 10, -2 }, { -25, 10, -2 }, { -1524, 10, -2 }, { 138, 10, -2 }, { -61, 10, -2 }, { -135, 10, -2 }, { -59, 10, -2 }, { 113, 10, -2 }, { -9, 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 { 1375359, 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 { 3785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 14, 15, 7, 12, 11, 6, 2, 3, 9, 13, 4, 8, 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 { "31", "1 -0.11", "10 -0.14", "11 0.3", "12 0.41", "13 -0.14", "19 0.19", "2 0.37", "20 0.31", "21 -0.15", "22 0.4", "23 0.28", "24 0.54", "29 -0.15", "3 -0.5", "30 -0.15", "31 0.11", "32 -0.15", "33 -0.15", "4 -0.68", "48 0.15", "49 0.37", "5 -0.57", "6 -0.6", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "7 -0.73", "8 -0.62", "9 0.41" } }, { 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 { 96, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "4 19 25 26 27 hydrophobe", "5 11 14 15 16 17 rings", "5 6 9 10 12 13 rings", "6 28 29 30 31 32 33 rings", "6 8 10 13 20 21 22 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }