PC-Compounds ::= { { id { id cid 60190390 }, 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, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 24, 56, 26, 29, 33, 10, 14, 21, 17, 18, 26, 15, 23, 50, 26, 30, 57, 10, 11, 12, 13, 34, 35, 15, 22, 17, 36, 37, 18, 38, 39, 15, 24, 40, 19, 20, 21, 41, 42, 43, 44, 45, 20, 46, 47, 48, 49, 23, 25, 27, 51, 52, 28, 53, 29, 54, 29, 55, 31, 32, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 24, bottom 15, below 40, 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, 66, 67 }, conformers { { x { { 446, 10, -3 }, { -45665, 10, -4 }, { 49378, 10, -4 }, { -355, 10, -2 }, { -10318, 10, -4 }, { 31717, 10, -4 }, { -33206, 10, -4 }, { 50915, 10, -4 }, { 2292, 10, -4 }, { -231, 10, -4 }, { -11229, 10, -4 }, { 9898, 10, -4 }, { 10966, 10, -4 }, { -24003, 10, -4 }, { -22723, 10, -4 }, { -17154, 10, -4 }, { 24177, 10, -4 }, { 2544, 10, -3 }, { -129, 10, -2 }, { -19365, 10, -4 }, { -6697, 10, -4 }, { -14964, 10, -4 }, { -28775, 10, -4 }, { -31864, 10, -4 }, { -8052, 10, -4 }, { 44334, 10, -4 }, { -35957, 10, -4 }, { -15097, 10, -4 }, { -28859, 10, -4 }, { 63985, 10, -4 }, { 62668, 10, -4 }, { 7193, 10, -3 }, { -49598, 10, -4 }, { -41, 10, -2 }, { 9037, 10, -4 }, { 4444, 10, -4 }, { 10528, 10, -4 }, { 11257, 10, -4 }, { 6396, 10, -4 }, { -29264, 10, -4 }, { -25837, 10, -4 }, { 29126, 10, -4 }, { 24289, 10, -4 }, { 25852, 10, -4 }, { 30811, 10, -4 }, { -18725, 10, -4 }, { -2381, 10, -4 }, { -13131, 10, -4 }, { -29523, 10, -4 }, { -42773, 10, -4 }, { -29206, 10, -4 }, { -30133, 10, -4 }, { 2709, 10, -4 }, { -46635, 10, -4 }, { -9664, 10, -4 }, { -50483, 10, -4 }, { 46246, 10, -4 }, { 69412, 10, -4 }, { 72517, 10, -4 }, { 57257, 10, -4 }, { 57149, 10, -4 }, { 81969, 10, -4 }, { 72976, 10, -4 }, { 66952, 10, -4 }, { -53251, 10, -4 }, { -54696, 10, -4 }, { -52072, 10, -4 } }, y { { 4234, 10, -3 }, { 21949, 10, -4 }, { -11156, 10, -4 }, { -51653, 10, -4 }, { 25232, 10, -4 }, { 564, 10, -4 }, { -3602, 10, -4 }, { -517, 10, -3 }, { 3345, 10, -4 }, { 1794, 10, -3 }, { -2971, 10, -4 }, { -4471, 10, -4 }, { 3558, 10, -4 }, { 19492, 10, -4 }, { 466, 10, -3 }, { 44194, 10, -4 }, { 553, 10, -4 }, { 7996, 10, -4 }, { 53199, 10, -4 }, { 39996, 10, -4 }, { 37233, 10, -4 }, { -16501, 10, -4 }, { -16554, 10, -4 }, { 23511, 10, -4 }, { -28757, 10, -4 }, { -5652, 10, -4 }, { -28166, 10, -4 }, { -40448, 10, -4 }, { -40144, 10, -4 }, { -11045, 10, -4 }, { -25662, 10, -4 }, { -3133, 10, -4 }, { -50678, 10, -4 }, { 17664, 10, -4 }, { 23717, 10, -4 }, { -3988, 10, -4 }, { -15087, 10, -4 }, { -6533, 10, -4 }, { 998, 10, -3 }, { 2313, 10, -3 }, { 47486, 10, -4 }, { -5713, 10, -4 }, { 10784, 10, -4 }, { 18601, 10, -4 }, { 7125, 10, -4 }, { 62166, 10, -4 }, { 54231, 10, -4 }, { 32152, 10, -4 }, { 40081, 10, -4 }, { -619, 10, -4 }, { 17449, 10, -4 }, { 34045, 10, -4 }, { -29311, 10, -4 }, { -27242, 10, -4 }, { -49824, 10, -4 }, { 24609, 10, -4 }, { -1944, 10, -4 }, { -10614, 10, -4 }, { -30265, 10, -4 }, { -31391, 10, -4 }, { -26675, 10, -4 }, { -7315, 10, -4 }, { 7322, 10, -4 }, { -319, 10, -3 }, { -60749, 10, -4 }, { -47422, 10, -4 }, { -44385, 10, -4 } }, z { { 1186, 10, -4 }, { -14048, 10, -4 }, { -1722, 10, -3 }, { 8239, 10, -4 }, { -4525, 10, -4 }, { -7739, 10, -4 }, { -151, 10, -4 }, { 4861, 10, -4 }, { -7254, 10, -4 }, { -12463, 10, -4 }, { -4159, 10, -4 }, { -18273, 10, -4 }, { 5596, 10, -4 }, { -4277, 10, -4 }, { -3035, 10, -4 }, { 9855, 10, -4 }, { -20302, 10, -4 }, { 3284, 10, -4 }, { 2108, 10, -3 }, { 2409, 10, -3 }, { 1748, 10, -4 }, { -1145, 10, -4 }, { 1111, 10, -4 }, { -16752, 10, -4 }, { 101, 10, -4 }, { -7373, 10, -4 }, { 422, 10, -3 }, { 322, 10, -3 }, { 5202, 10, -4 }, { 6794, 10, -4 }, { 10868, 10, -4 }, { 1711, 10, -3 }, { 10151, 10, -4 }, { -22739, 10, -4 }, { -129, 10, -2 }, { -27784, 10, -4 }, { -15704, 10, -4 }, { 9929, 10, -4 }, { 13233, 10, -4 }, { 4607, 10, -4 }, { 4223, 10, -4 }, { -27793, 10, -4 }, { -24213, 10, -4 }, { 566, 10, -4 }, { 1271, 10, -3 }, { 2283, 10, -3 }, { 2344, 10, -3 }, { 28207, 10, -4 }, { 27847, 10, -4 }, { 1167, 10, -4 }, { -25483, 10, -4 }, { -19206, 10, -4 }, { -1213, 10, -4 }, { 5777, 10, -4 }, { 4123, 10, -4 }, { -22063, 10, -4 }, { 1321, 10, -3 }, { -2726, 10, -4 }, { 12176, 10, -4 }, { 3259, 10, -4 }, { 20281, 10, -4 }, { 18375, 10, -4 }, { 14009, 10, -4 }, { 26871, 10, -4 }, { 12415, 10, -4 }, { 1019, 10, -4 }, { 18768, 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 "03966EB600000001" }, { 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 { 821679, 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 { 66147, 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 18340772520396980032", "1100329 8 18340222876996046401", "11049842 53 17833860195667813174", "11135609 149 17618481613026416599", "11297750 10 18120644988896050989", "12202916 173 18200578229704158607", "12293681 160 18196350560625590341", "12342043 65 17487088646530913630", 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18120674435098016921", "6679774 75 17177749673838970722", "6697151 62 18126275592089835215", "70251023 43 17899700351681789443", "79837 15 18194971738183161738", "9981440 41 17974853874010460345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63572, 10, -2 }, { 1142, 10, -2 }, { 775, 10, -2 }, { 176, 10, -2 }, { 2572, 10, -2 }, { 92, 10, -2 }, { 4, 10, -2 }, { -1123, 10, -2 }, { 372, 10, -2 }, { -1321, 10, -2 }, { 523, 10, -2 }, { 51, 10, -2 }, { 142, 10, -2 }, { 72, 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 { 136068, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3511, 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, 12, 8, 17, 7, 22, 16, 14, 13, 5, 2, 9, 4, 6, 25, 20, 10, 19, 18, 23, 26, 21, 24, 11, 15, 3 } } } } }, 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 -0.57", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 -0.1", "17 0.3", "18 0.3", "19 -0.2", "2 -0.68", "20 -0.2", "21 0.63", "23 -0.15", "24 0.28", "25 -0.15", "26 0.69", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.3", "33 0.28", "4 -0.36", "41 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.27", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.37", "6 -0.66", "7 0.03", "8 -0.73", "9 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 { 92, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 30 31 32 hydrophobe", "5 7 11 15 22 23 rings", "6 22 23 25 27 28 29 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 17 18 rings" } } }, count { heavy-atom 33, 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 2 } } }