PC-Compounds ::= { { id { id cid 66900392 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 12, 16, 24, 27, 25, 29, 24, 9, 9, 25, 26, 13, 20, 26, 39, 13, 14, 15, 14, 17, 18, 31, 24, 32, 33, 21, 22, 18, 34, 35, 20, 21, 25, 23, 36, 23, 37, 38, 28, 40, 41, 42, 30, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 18, 10, -2 }, { 38991, 10, -4 }, { -9666, 10, -4 }, { 24644, 10, -4 }, { 60889, 10, -4 }, { 53609, 10, -4 }, { -32577, 10, -4 }, { -56739, 10, -4 }, { 51813, 10, -4 }, { -43478, 10, -4 }, { 29129, 10, -4 }, { 14156, 10, -4 }, { 39048, 10, -4 }, { 16685, 10, -4 }, { 31518, 10, -4 }, { -9283, 10, -4 }, { 24074, 10, -4 }, { 36521, 10, -4 }, { -21523, 10, -4 }, { -32003, 10, -4 }, { -10163, 10, -4 }, { -19763, 10, -4 }, { -31124, 10, -4 }, { 31082, 10, -4 }, { -22125, 10, -4 }, { -54781, 10, -4 }, { 39568, 10, -4 }, { -6492, 10, -3 }, { -8943, 10, -4 }, { -76439, 10, -4 }, { 9089, 10, -4 }, { 41192, 10, -4 }, { 24001, 10, -4 }, { 22154, 10, -4 }, { 44152, 10, -4 }, { -2144, 10, -4 }, { -19117, 10, -4 }, { -38748, 10, -4 }, { -43539, 10, -4 }, { 46157, 10, -4 }, { 43704, 10, -4 }, { 29609, 10, -4 }, { -62856, 10, -4 }, { -14503, 10, -4 }, { -12838, 10, -4 }, { 1561, 10, -4 }, { -83744, 10, -4 }, { -78921, 10, -4 } }, y { { 28627, 10, -4 }, { -27989, 10, -4 }, { -15322, 10, -4 }, { -22122, 10, -4 }, { 7979, 10, -4 }, { -6297, 10, -4 }, { -14954, 10, -4 }, { 7342, 10, -4 }, { 351, 10, -3 }, { -3387, 10, -4 }, { 5542, 10, -4 }, { 22375, 10, -4 }, { 9778, 10, -4 }, { 11841, 10, -4 }, { -571, 10, -3 }, { 20736, 10, -4 }, { 26611, 10, -4 }, { 20314, 10, -4 }, { 1423, 10, -4 }, { 4569, 10, -4 }, { 9507, 10, -4 }, { 23881, 10, -4 }, { 15798, 10, -4 }, { -19357, 10, -4 }, { -10243, 10, -4 }, { -1609, 10, -4 }, { -41361, 10, -4 }, { -123, 10, -2 }, { -26841, 10, -4 }, { -12341, 10, -4 }, { 8596, 10, -4 }, { -4297, 10, -4 }, { -5741, 10, -4 }, { 34808, 10, -4 }, { 23727, 10, -4 }, { 7335, 10, -4 }, { 32618, 10, -4 }, { 18954, 10, -4 }, { -11445, 10, -4 }, { -47181, 10, -4 }, { -41389, 10, -4 }, { -45893, 10, -4 }, { -20072, 10, -4 }, { -35148, 10, -4 }, { -24459, 10, -4 }, { -29727, 10, -4 }, { -20165, 10, -4 }, { -4777, 10, -4 } }, z { { -1211, 10, -4 }, { 17499, 10, -4 }, { -19734, 10, -4 }, { 418, 10, -4 }, { 5791, 10, -4 }, { -9212, 10, -4 }, { -21941, 10, -4 }, { 16857, 10, -4 }, { -1614, 10, -4 }, { 648, 10, -4 }, { 7462, 10, -4 }, { -1266, 10, -4 }, { -1384, 10, -4 }, { 7521, 10, -4 }, { 1701, 10, -3 }, { -79, 10, -3 }, { -10113, 10, -4 }, { -10171, 10, -4 }, { -8596, 10, -4 }, { 56, 10, -4 }, { -9018, 10, -4 }, { 7863, 10, -4 }, { 8283, 10, -4 }, { 10449, 10, -4 }, { -17314, 10, -4 }, { 8719, 10, -4 }, { 12429, 10, -4 }, { 639, 10, -3 }, { -28204, 10, -4 }, { 13173, 10, -4 }, { 14594, 10, -4 }, { 2198, 10, -3 }, { 25001, 10, -4 }, { -16982, 10, -4 }, { -17124, 10, -4 }, { -16034, 10, -4 }, { 14293, 10, -4 }, { 15253, 10, -4 }, { -555, 10, -3 }, { 18927, 10, -4 }, { 2299, 10, -4 }, { 12557, 10, -4 }, { -888, 10, -4 }, { -23759, 10, -4 }, { -38145, 10, -4 }, { -2913, 10, -3 }, { 11399, 10, -4 }, { 20534, 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 "03FCD1A800000001" }, { 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 { 1027565, 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 { 55906, 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 { "10674148 151 17703240589552514500", "117089 54 18192437372334819563", "12156800 1 16884182585978336926", "12236239 1 18339369651256392905", "12422481 6 18058736780551413219", "12553582 1 18338220639940230012", "12839892 36 18060427906871126245", "13533116 47 18333735740990558145", "13782708 43 16225755303302487720", "14840074 17 18272089409470548965", "15064986 96 18058734572326650879", "15297060 5 17417813971924975862", "15537594 2 18412258445808482630", "16728300 4 18339357466903107475", "17492 89 18189613839521960002", "18335252 114 10447663348406947993", "19319366 153 18264773340572227004", "20554085 129 16128386952379151951", "20567600 75 17676480671350171837", "20715895 44 9511456689082207479", "20775530 9 18192976150586098042", "208703 8 18191021193379952882", "21033648 29 15267059182121418905", "22956985 138 17984443853351920583", "2838139 119 11743844630091760939", "345986 75 18273213071636556249", "44880168 125 17275104977447401414", "46194498 28 16877943875455603364", "463206 1 18339357595013388122", "465052 167 18265627644359688769", "56633871 153 18200302222316299655", "7970288 3 17826788131939912570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56047, 10, -2 }, { 1445, 10, -2 }, { 369, 10, -2 }, { 193, 10, -2 }, { 1446, 10, -2 }, { 214, 10, -2 }, { -103, 10, -2 }, { 59, 10, -1 }, { 669, 10, -2 }, { -404, 10, -2 }, { 2, 10, -1 }, { 85, 10, -2 }, { 158, 10, -2 }, { -239, 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 { 1192938, 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 { 3109, 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, 32, 69, 38, 43, 84, 45, 92, 113, 22, 44, 97, 96, 31, 4, 105, 98, 81, 91, 80, 53, 111, 72, 56, 9, 119, 34, 66, 85, 82, 106, 2, 60, 48, 121, 116, 100, 70, 13, 114, 25, 21, 14, 63, 37, 108, 124, 58, 117, 6, 115, 123, 26, 54, 75, 122, 74, 33, 19, 71, 46, 55, 51, 8, 77, 3, 64, 109, 107, 101, 93, 120, 17, 65, 42, 110, 52, 24, 27, 49, 41, 67, 76, 89, 28, 5, 83, 23, 15, 62, 112, 104, 95, 57, 10, 39, 29, 36, 103, 50, 40, 86, 87, 73, 90, 7, 99, 118, 68, 11, 79, 35, 30, 78, 20, 61, 47, 102, 12, 59, 94, 18, 88, 16 } } } } }, 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 { "40", "1 -0.17", "10 -0.55", "11 -0.14", "12 0.08", "13 0.13", "14 -0.15", "15 0.2", "16 0.08", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.43", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 0.63", "26 0.62", "27 0.28", "28 -0.14", "29 0.28", "3 -0.43", "30 -0.3", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "43 0.15", "47 0.15", "48 0.15", "5 -0.52", "6 -0.52", "7 -0.57", "8 -0.57", "9 0.91" } }, { 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 { 11, 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 { "11", "1 1 acceptor", "1 10 donor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 11 12 13 14 17 18 rings", "6 16 19 20 21 22 23 rings" } } }, count { heavy-atom 30, 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 5 } } }