PC-Compounds ::= { { id { id cid 54706880 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 49, 12, 17, 26, 29, 28, 30, 8, 9, 12, 16, 17, 41, 10, 15, 14, 31, 32, 13, 18, 12, 13, 17, 20, 33, 34, 22, 35, 19, 36, 37, 23, 40, 21, 38, 39, 42, 43, 44, 24, 25, 23, 45, 46, 26, 47, 27, 48, 28, 28, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, double, 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, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -16303, 10, -4 }, { -12299, 10, -4 }, { -3857, 10, -4 }, { 26871, 10, -4 }, { 48865, 10, -4 }, { -2816, 10, -3 }, { 8196, 10, -4 }, { -3444, 10, -3 }, { -32619, 10, -4 }, { -30231, 10, -4 }, { -1355, 10, -3 }, { -17917, 10, -4 }, { -19452, 10, -4 }, { -27457, 10, -4 }, { -44754, 10, -4 }, { 20099, 10, -4 }, { -2664, 10, -4 }, { -36443, 10, -4 }, { 30532, 10, -4 }, { -32231, 10, -4 }, { 35401, 10, -4 }, { -508, 10, -2 }, { -46647, 10, -4 }, { 28863, 10, -4 }, { 46433, 10, -4 }, { 33357, 10, -4 }, { 50928, 10, -4 }, { 4439, 10, -3 }, { 15687, 10, -4 }, { 60201, 10, -4 }, { -43551, 10, -4 }, { -29011, 10, -4 }, { -3026, 10, -3 }, { -16486, 10, -4 }, { -48606, 10, -4 }, { 17278, 10, -4 }, { 24126, 10, -4 }, { 39073, 10, -4 }, { 26436, 10, -4 }, { -33456, 10, -4 }, { 8083, 10, -4 }, { -29022, 10, -4 }, { -4315, 10, -3 }, { -28109, 10, -4 }, { -58775, 10, -4 }, { -51325, 10, -4 }, { 20366, 10, -4 }, { 51588, 10, -4 }, { -9287, 10, -4 }, { 59546, 10, -4 }, { 1864, 10, -3 }, { 7622, 10, -4 }, { 11746, 10, -4 }, { 62383, 10, -4 }, { 69088, 10, -4 }, { 58058, 10, -4 } }, y { { -27488, 10, -4 }, { -494, 10, -4 }, { -28759, 10, -4 }, { 2455, 10, -3 }, { 22722, 10, -4 }, { 5468, 10, -4 }, { -23252, 10, -4 }, { 279, 10, -3 }, { 16991, 10, -4 }, { -827, 10, -3 }, { -14305, 10, -4 }, { -2547, 10, -4 }, { -16926, 10, -4 }, { 30176, 10, -4 }, { 10962, 10, -4 }, { -30971, 10, -4 }, { -22893, 10, -4 }, { -1089, 10, -3 }, { -23035, 10, -4 }, { 42243, 10, -4 }, { -10818, 10, -4 }, { 8226, 10, -4 }, { -2704, 10, -4 }, { 1394, 10, -4 }, { -11739, 10, -4 }, { 12686, 10, -4 }, { -447, 10, -4 }, { 11765, 10, -4 }, { 24631, 10, -4 }, { 20932, 10, -4 }, { 1686, 10, -3 }, { 15987, 10, -4 }, { 31603, 10, -4 }, { 30041, 10, -4 }, { 19527, 10, -4 }, { -39912, 10, -4 }, { -34224, 10, -4 }, { -29536, 10, -4 }, { -19991, 10, -4 }, { -19365, 10, -4 }, { -17782, 10, -4 }, { 41566, 10, -4 }, { 42973, 10, -4 }, { 51457, 10, -4 }, { 14617, 10, -4 }, { -489, 10, -3 }, { 1521, 10, -4 }, { -21209, 10, -4 }, { -32772, 10, -4 }, { -1907, 10, -4 }, { 22249, 10, -4 }, { 18169, 10, -4 }, { 34847, 10, -4 }, { 30647, 10, -4 }, { 18032, 10, -4 }, { 13988, 10, -4 } }, z { { 14475, 10, -4 }, { -24656, 10, -4 }, { -21409, 10, -4 }, { -1888, 10, -4 }, { 15006, 10, -4 }, { -8829, 10, -4 }, { -2223, 10, -4 }, { 3723, 10, -4 }, { -16647, 10, -4 }, { 1127, 10, -3 }, { -5633, 10, -4 }, { -13872, 10, -4 }, { 6175, 10, -4 }, { -11013, 10, -4 }, { 8725, 10, -4 }, { -5003, 10, -4 }, { -10723, 10, -4 }, { 23637, 10, -4 }, { -1283, 10, -3 }, { -18967, 10, -4 }, { -5431, 10, -4 }, { 20994, 10, -4 }, { 28455, 10, -4 }, { -707, 10, -3 }, { 3055, 10, -4 }, { -222, 10, -4 }, { 99, 10, -2 }, { 8263, 10, -4 }, { -1074, 10, -3 }, { 23478, 10, -4 }, { -17461, 10, -4 }, { -26956, 10, -4 }, { -538, 10, -4 }, { -11139, 10, -4 }, { 329, 10, -3 }, { -10671, 10, -4 }, { 4652, 10, -4 }, { -15111, 10, -4 }, { -2255, 10, -3 }, { 29766, 10, -4 }, { 634, 10, -3 }, { -2941, 10, -3 }, { -18754, 10, -4 }, { -14735, 10, -4 }, { 24668, 10, -4 }, { 38007, 10, -4 }, { -13812, 10, -4 }, { 4422, 10, -4 }, { 10324, 10, -4 }, { 1632, 10, -3 }, { -21015, 10, -4 }, { -7107, 10, -4 }, { -1086, 10, -3 }, { 28035, 10, -4 }, { 17769, 10, -4 }, { 31673, 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 "0342C2C000000002" }, { 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 { 953889, 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 { 50776, 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 { "10319926 262 17677903318214984634", "10928967 22 12901818377548164608", "11595378 159 16733278892847940567", "12422481 6 18335430057758854681", "12633257 1 17968386752557910866", "12925494 130 17752478755652880457", "13583140 156 17749379352142679594", "14705955 166 17968105174465107585", "14932701 244 16556198292918354583", "14950920 106 16950842630201077864", "150020 26 18336553711666703212", "151778 21 18266193888094083884", "21033648 144 18342736312467527391", "21033648 29 18187369775012946351", "21049683 118 16954781927461800401", "22122407 14 17701281139261283537", "23559900 14 17388554704547144815", "3187 122 17749114378852216413", "3459 110 18337682996171578315", "469060 322 18122903393932015879", "5081480 168 17629783183657050478", "508706 21 17968946254006060557", "5252454 2 18200601414027103924", "56638632 10 18129655430165986736", "57724786 102 17846788403594694994", "7970288 3 12829484883126860600", "9981440 41 18190442910213131245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57808, 10, -2 }, { 1208, 10, -2 }, { 41, 10, -1 }, { 252, 10, -2 }, { 782, 10, -2 }, { 171, 10, -2 }, { 83, 10, -2 }, { 62, 10, -1 }, { 888, 10, -2 }, { 2, 10, -2 }, { -184, 10, -2 }, { -193, 10, -2 }, { 36, 10, -2 }, { 41, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1233155, 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 { 3204, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 88, 94, 36, 23, 101, 19, 136, 15, 74, 129, 116, 59, 113, 90, 121, 119, 137, 25, 9, 134, 12, 70, 81, 79, 10, 104, 31, 75, 138, 60, 5, 32, 103, 55, 93, 115, 114, 39, 77, 89, 76, 11, 26, 22, 87, 24, 72, 34, 71, 7, 108, 43, 80, 91, 37, 20, 99, 100, 120, 40, 51, 126, 107, 64, 53, 130, 16, 84, 117, 112, 18, 14, 96, 47, 38, 45, 63, 139, 49, 46, 69, 17, 68, 48, 124, 62, 4, 128, 123, 21, 133, 57, 131, 110, 8, 6, 65, 118, 41, 135, 58, 102, 29, 13, 97, 44, 54, 125, 122, 33, 105, 92, 111, 127, 132, 73, 83, 78, 50, 27, 56, 52, 1, 98, 95, 140, 109, 42, 30, 35, 106, 66, 3, 28, 67, 86, 85, 61, 82 } } } } }, 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 { "37", "1 -0.53", "10 0.03", "11 0.03", "12 0.62", "13 0.05", "15 -0.15", "16 0.3", "17 0.62", "18 -0.15", "19 0.14", "2 -0.57", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "30 0.28", "35 0.15", "4 -0.36", "40 0.15", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 -0.36", "50 0.15", "6 -0.48", "7 -0.73", "8 0.12", "9 0.3" } }, { 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 { 9, 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 { "10", "1 1 donor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 21 24 25 26 27 28 rings", "6 6 8 10 11 12 13 rings", "6 8 10 15 18 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 7 } } }