PC-Compounds ::= { { id { id cid 54684046 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 17, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 44, 14, 18, 10, 14, 35, 17, 18, 39, 7, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 31, 32, 12, 33, 34, 36, 37, 38, 14, 16, 18, 16, 17, 19, 20, 21, 40, 22, 41, 22, 42, 43 }, order { single, single, double, 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, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 1096, 10, -4 }, { -1647, 10, -4 }, { -28992, 10, -4 }, { 7618, 10, -4 }, { -37255, 10, -4 }, { 35233, 10, -4 }, { 47373, 10, -4 }, { 31229, 10, -4 }, { 50963, 10, -4 }, { 19489, 10, -4 }, { 63201, 10, -4 }, { 66601, 10, -4 }, { -13149, 10, -4 }, { -1912, 10, -4 }, { -22456, 10, -4 }, { -11129, 10, -4 }, { -35351, 10, -4 }, { -27031, 10, -4 }, { -20869, 10, -4 }, { -46428, 10, -4 }, { -3191, 10, -3 }, { -44672, 10, -4 }, { 37437, 10, -4 }, { 26811, 10, -4 }, { 45357, 10, -4 }, { 55989, 10, -4 }, { 28657, 10, -4 }, { 39794, 10, -4 }, { 42417, 10, -4 }, { 52956, 10, -4 }, { 17293, 10, -4 }, { 2199, 10, -3 }, { 71826, 10, -4 }, { 61325, 10, -4 }, { 6277, 10, -4 }, { 5829, 10, -3 }, { 75383, 10, -4 }, { 6883, 10, -3 }, { -46725, 10, -4 }, { -11169, 10, -4 }, { -5642, 10, -3 }, { -30531, 10, -4 }, { -53236, 10, -4 }, { 1747, 10, -4 } }, y { { -8128, 10, -4 }, { 29003, 10, -4 }, { 29003, 10, -4 }, { 19302, 10, -4 }, { 7715, 10, -4 }, { 7555, 10, -4 }, { 1589, 10, -4 }, { 21373, 10, -4 }, { -12507, 10, -4 }, { 27358, 10, -4 }, { -17896, 10, -4 }, { -32048, 10, -4 }, { 11393, 10, -4 }, { 20852, 10, -4 }, { -11319, 10, -4 }, { -1946, 10, -4 }, { -616, 10, -3 }, { 16859, 10, -4 }, { -25257, 10, -4 }, { -14601, 10, -4 }, { -33732, 10, -4 }, { -28409, 10, -4 }, { 826, 10, -3 }, { 62, 10, -3 }, { 1329, 10, -4 }, { 8223, 10, -4 }, { 20572, 10, -4 }, { 28176, 10, -4 }, { -19188, 10, -4 }, { -12347, 10, -4 }, { 37364, 10, -4 }, { 28353, 10, -4 }, { -11381, 10, -4 }, { -17859, 10, -4 }, { 12195, 10, -4 }, { -38884, 10, -4 }, { -35695, 10, -4 }, { -32396, 10, -4 }, { 11193, 10, -4 }, { -29938, 10, -4 }, { -10524, 10, -4 }, { -44502, 10, -4 }, { -35013, 10, -4 }, { -15429, 10, -4 } }, z { { 3637, 10, -4 }, { 12117, 10, -4 }, { -501, 10, -4 }, { -697, 10, -3 }, { -1307, 10, -4 }, { -5417, 10, -4 }, { 1773, 10, -4 }, { -143, 10, -4 }, { -2984, 10, -4 }, { -7845, 10, -4 }, { 4438, 10, -4 }, { 4, 10, -3 }, { 166, 10, -3 }, { 2961, 10, -4 }, { 737, 10, -4 }, { 2051, 10, -4 }, { -924, 10, -4 }, { -129, 10, -4 }, { 1081, 10, -4 }, { -2218, 10, -4 }, { -205, 10, -4 }, { -1852, 10, -4 }, { -16141, 10, -4 }, { -4369, 10, -4 }, { 12555, 10, -4 }, { 326, 10, -4 }, { 1049, 10, -3 }, { -89, 10, -3 }, { -1369, 10, -4 }, { -13766, 10, -4 }, { -3963, 10, -4 }, { -18461, 10, -4 }, { 2618, 10, -4 }, { 15239, 10, -4 }, { -14108, 10, -4 }, { 2047, 10, -4 }, { 5459, 10, -4 }, { -10672, 10, -4 }, { -2525, 10, -4 }, { 2503, 10, -4 }, { -3505, 10, -4 }, { 118, 10, -4 }, { -2841, 10, -4 }, { -2738, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342698E00000001" }, { 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 { 432235, 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 { 45697, 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 { "10693767 8 17911221034861037711", "12107183 9 18339370660140957201", "12403259 226 18340483495058127697", "12555020 224 18336537223092231221", "13533116 47 18338235002241899868", "13911852 28 18123188163344094287", "14251751 18 18342174466990458026", "14251764 75 9257020383454338938", "14420673 8 18338802191644969134", "14790565 3 17692537710796502369", "14866123 147 18340774754354778809", "15042514 8 18411419483860687681", "15196674 1 18338236067330843028", "15352361 1 18410293618962235038", "16120349 21 18341063921238050083", "17492 89 18337391664144585830", "21279426 13 18336256929679536535", "21478907 32 18338801229445447441", "23559900 14 18339071683209217376", "3004659 81 18187925153239945460", "316301 35 18411415116727838576", "335352 9 18410293606066810021", "44062 13 18335703814869056372", "5104073 3 18130514122861094072", "559249 180 18263361408633063160", "56633871 153 18339934701342755482", "7970288 3 18051691349921464055", "88748 71 18335989773754726650", "9709674 26 18189903204343264464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42518, 10, -2 }, { 1316, 10, -2 }, { 453, 10, -2 }, { 74, 10, -2 }, { 2082, 10, -2 }, { 68, 10, -2 }, { -2, 10, -2 }, { 1408, 10, -2 }, { 28, 10, -2 }, { 21, 10, -2 }, { -5, 10, -2 }, { 18, 10, -2 }, { -23, 10, -2 }, { -63, 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 { 881399, 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 { 2415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 126, 50, 179, 70, 177, 5, 67, 41, 143, 95, 92, 14, 69, 156, 180, 25, 49, 75, 66, 182, 137, 36, 112, 176, 119, 160, 141, 173, 136, 102, 79, 32, 183, 71, 40, 96, 64, 167, 74, 37, 178, 131, 144, 152, 48, 35, 146, 57, 30, 169, 77, 27, 54, 53, 135, 106, 52, 61, 109, 127, 98, 166, 125, 139, 94, 165, 23, 103, 174, 24, 161, 99, 154, 85, 13, 10, 88, 115, 175, 31, 111, 120, 12, 117, 87, 21, 121, 20, 65, 148, 11, 51, 114, 45, 86, 105, 26, 2, 56, 181, 91, 158, 62, 113, 15, 82, 3, 97, 4, 59, 93, 151, 58, 6, 19, 163, 130, 129, 116, 46, 22, 101, 84, 76, 78, 29, 132, 162, 80, 100, 68, 153, 122, 90, 171, 17, 33, 150, 63, 7, 107, 43, 39, 8, 18, 34, 108, 128, 16, 47, 157, 159, 72, 60, 81, 73, 83, 134, 44, 172, 9, 147, 149, 124, 118, 89, 55, 42, 28, 123, 145, 38, 142, 110, 133, 168, 104, 140, 170, 155, 164, 138 } } } } }, 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 { "23", "1 -0.53", "10 0.3", "13 0.03", "14 0.62", "15 0.03", "16 0.05", "17 0.12", "18 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "35 0.37", "39 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 -0.55" } }, { 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 { 8, 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 { "9", "1 1 donor", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 6 7 8 9 11 hydrophobe", "6 15 17 19 20 21 22 rings", "6 5 13 15 16 17 18 rings" } } }, count { heavy-atom 22, 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 36 } } }