PC-Compounds ::= { { id { id cid 70888564 }, 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 }, element { i, o, o, o, o, 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, 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, 3, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 21, 22, 22, 23, 23, 23, 24, 24, 25, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 21, 24, 26, 21, 32, 20, 26, 30, 51, 32, 34, 13, 14, 20, 15, 25, 33, 34, 52, 13, 15, 16, 36, 37, 15, 19, 22, 23, 18, 19, 21, 20, 24, 38, 26, 25, 27, 28, 39, 40, 41, 42, 29, 30, 43, 44, 45, 46, 31, 47, 31, 48, 33, 49, 50, 35, 53, 54, 55 }, order { single, single, single, single, single, double, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 1, top 17, bottom 3, below 26, 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 }, conformers { { x { { -377, 10, -2 }, { -46888, 10, -4 }, { -34976, 10, -4 }, { -9392, 10, -4 }, { -57686, 10, -4 }, { 73559, 10, -4 }, { -32532, 10, -4 }, { -12514, 10, -4 }, { 1926, 10, -4 }, { 19405, 10, -4 }, { -35151, 10, -4 }, { 2367, 10, -3 }, { 15699, 10, -4 }, { 1748, 10, -4 }, { 15428, 10, -4 }, { 37191, 10, -4 }, { -2215, 10, -3 }, { -22245, 10, -4 }, { -9635, 10, -4 }, { -94, 10, -2 }, { -34952, 10, -4 }, { 41955, 10, -4 }, { 46185, 10, -4 }, { -3491, 10, -3 }, { 3266, 10, -3 }, { -47392, 10, -4 }, { 55651, 10, -4 }, { 53714, 10, -4 }, { 3761, 10, -3 }, { 60273, 10, -4 }, { 51253, 10, -4 }, { -33684, 10, -4 }, { -33804, 10, -4 }, { -24342, 10, -4 }, { -28576, 10, -4 }, { 18205, 10, -4 }, { 16173, 10, -4 }, { -9679, 10, -4 }, { 53233, 10, -4 }, { 40507, 10, -4 }, { -3585, 10, -3 }, { -34992, 10, -4 }, { 62981, 10, -4 }, { 6006, 10, -3 }, { 60122, 10, -4 }, { 46723, 10, -4 }, { 30771, 10, -4 }, { 54741, 10, -4 }, { -24468, 10, -4 }, { -42352, 10, -4 }, { 78351, 10, -4 }, { -44557, 10, -4 }, { -36418, 10, -4 }, { -20015, 10, -4 }, { -32325, 10, -4 } }, y { { 838, 10, -4 }, { 2301, 10, -3 }, { -10287, 10, -4 }, { 42495, 10, -4 }, { 3359, 10, -4 }, { -19232, 10, -4 }, { -1306, 10, -4 }, { -38154, 10, -4 }, { 22497, 10, -4 }, { -8658, 10, -4 }, { -34954, 10, -4 }, { 14697, 10, -4 }, { 27222, 10, -4 }, { 8922, 10, -4 }, { 397, 10, -3 }, { 12466, 10, -4 }, { 9898, 10, -4 }, { 23092, 10, -4 }, { 2454, 10, -4 }, { 30425, 10, -4 }, { 2782, 10, -4 }, { -586, 10, -4 }, { 23917, 10, -4 }, { 30956, 10, -4 }, { -10911, 10, -4 }, { 9594, 10, -4 }, { -3505, 10, -4 }, { 2909, 10, -3 }, { -23756, 10, -4 }, { -16474, 10, -4 }, { -26594, 10, -4 }, { -10968, 10, -4 }, { -25161, 10, -4 }, { -40675, 10, -4 }, { -50462, 10, -4 }, { 34852, 10, -4 }, { 31334, 10, -4 }, { -815, 10, -3 }, { 21104, 10, -4 }, { 32246, 10, -4 }, { 36765, 10, -4 }, { 37982, 10, -4 }, { 4115, 10, -4 }, { 21479, 10, -4 }, { 37498, 10, -4 }, { 32647, 10, -4 }, { -31878, 10, -4 }, { -36757, 10, -4 }, { -26927, 10, -4 }, { -26333, 10, -4 }, { -11051, 10, -4 }, { -3758, 10, -3 }, { -5707, 10, -3 }, { -56569, 10, -4 }, { -4498, 10, -3 } }, z { { 28308, 10, -4 }, { 137, 10, -4 }, { 1691, 10, -4 }, { -3604, 10, -4 }, { -698, 10, -4 }, { -902, 10, -4 }, { -19352, 10, -4 }, { -2194, 10, -4 }, { -1074, 10, -4 }, { 3179, 10, -4 }, { -6658, 10, -4 }, { -1981, 10, -4 }, { -3577, 10, -4 }, { 166, 10, -3 }, { 1102, 10, -4 }, { -3073, 10, -4 }, { 4221, 10, -4 }, { 1591, 10, -4 }, { 4281, 10, -4 }, { -1305, 10, -4 }, { 7326, 10, -4 }, { -1008, 10, -4 }, { -6386, 10, -4 }, { 1596, 10, -4 }, { 2117, 10, -4 }, { 1858, 10, -4 }, { -1989, 10, -4 }, { 5836, 10, -4 }, { 4116, 10, -4 }, { 71, 10, -4 }, { 312, 10, -3 }, { -11881, 10, -4 }, { -17054, 10, -4 }, { -49, 10, -4 }, { 10575, 10, -4 }, { 3853, 10, -4 }, { -13705, 10, -4 }, { 6543, 10, -4 }, { -14302, 10, -4 }, { -10704, 10, -4 }, { 1083, 10, -3 }, { -6803, 10, -4 }, { -4466, 10, -4 }, { 10458, 10, -4 }, { 2988, 10, -4 }, { 13488, 10, -4 }, { 6518, 10, -4 }, { 4748, 10, -4 }, { -2248, 10, -3 }, { -23773, 10, -4 }, { -3069, 10, -4 }, { -3855, 10, -4 }, { 6773, 10, -4 }, { 13572, 10, -4 }, { 1926, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0439AC7400000001" }, { 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 { 980495, 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 { 71288, 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 { "10050765 1 18338800126334989722", "10305334 12 18271529702497667167", "10483366 6 18268410397057823095", "10622 236 18057867225277750247", "11136131 41 18190447433525695058", "11227688 84 18046367471896108352", "11524674 6 16988270972135264445", "14117953 113 18341331072599120525", "14659021 117 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name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67619, 10, -2 }, { 139, 10, -1 }, { 556, 10, -2 }, { 131, 10, -2 }, { 1579, 10, -2 }, { 381, 10, -2 }, { -59, 10, -2 }, { 407, 10, -2 }, { -67, 10, -2 }, { -273, 10, -2 }, { 2, 10, -1 }, { -22, 10, -1 }, { 39, 10, -2 }, { -86, 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 { 1485949, 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 { 3735, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 4, 7, 2, 3, 9, 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 { "39", "1 -0.19", "10 -0.62", "11 -0.73", "12 -0.14", "13 0.44", "14 0.08", "15 0.34", "16 -0.14", "17 -0.14", "18 -0.12", "19 -0.15", "2 -0.43", "20 0.62", "21 0.67", "23 0.14", "24 0.42", "25 0.31", "26 0.66", "27 -0.15", "29 -0.15", "3 -0.43", "30 0.08", "31 -0.15", "32 0.66", "33 0.36", "34 0.57", "35 0.06", "38 0.15", "4 -0.57", "43 0.15", "47 0.15", "48 0.15", "5 -0.57", "51 0.45", "52 0.37", "6 -0.53", "7 -0.57", "8 -0.57", "9 -0.47" } }, { 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 { 68, 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 { "14", "1 1 hydrophobe", "1 10 acceptor", "1 11 donor", "1 28 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 9 12 13 14 15 rings", "6 10 12 15 16 22 25 rings", "6 2 17 18 21 24 26 rings", "6 22 25 27 29 30 31 rings", "6 9 14 17 18 19 20 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }