PC-Compounds ::= { { id { id cid 55658615 }, 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 }, element { s, 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, 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, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 22, 23, 16, 17, 28, 31, 30, 32, 13, 14, 15, 10, 16, 44, 17, 19, 47, 20, 23, 11, 12, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 42, 43, 18, 20, 45, 46, 21, 48, 49, 22, 24, 50, 51, 52, 25, 53, 54, 55, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, 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, single, single, single, single, double, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 2808, 10, -3 }, { -21268, 10, -4 }, { -40353, 10, -4 }, { 21021, 10, -4 }, { 45429, 10, -4 }, { -278, 10, -2 }, { -17599, 10, -4 }, { -22498, 10, -4 }, { 13591, 10, -4 }, { -30526, 10, -4 }, { -30433, 10, -4 }, { -34891, 10, -4 }, { -22629, 10, -4 }, { -26942, 10, -4 }, { -20599, 10, -4 }, { -14048, 10, -4 }, { -29019, 10, -4 }, { 6, 10, -3 }, { -284, 10, -2 }, { 10437, 10, -4 }, { -36121, 10, -4 }, { 17255, 10, -4 }, { 22778, 10, -4 }, { -27329, 10, -4 }, { 28593, 10, -4 }, { 21965, 10, -4 }, { 40841, 10, -4 }, { 27587, 10, -4 }, { 46461, 10, -4 }, { 39835, 10, -4 }, { 8557, 10, -4 }, { 57966, 10, -4 }, { -37761, 10, -4 }, { -40784, 10, -4 }, { -26163, 10, -4 }, { -33786, 10, -4 }, { -45556, 10, -4 }, { -11941, 10, -4 }, { -23662, 10, -4 }, { -31178, 10, -4 }, { -16495, 10, -4 }, { -10525, 10, -4 }, { -19419, 10, -4 }, { -10793, 10, -4 }, { 348, 10, -4 }, { 2334, 10, -4 }, { -131, 10, -2 }, { -35096, 10, -4 }, { -20251, 10, -4 }, { -40643, 10, -4 }, { -44315, 10, -4 }, { 16442, 10, -4 }, { -33159, 10, -4 }, { -18945, 10, -4 }, { -2331, 10, -3 }, { 12453, 10, -4 }, { 46631, 10, -4 }, { 56021, 10, -4 }, { 4639, 10, -4 }, { 9859, 10, -4 }, { 1184, 10, -4 }, { 60924, 10, -4 }, { 57119, 10, -4 }, { 65798, 10, -4 } }, y { { -30989, 10, -4 }, { -51664, 10, -4 }, { 27019, 10, -4 }, { 27246, 10, -4 }, { 31578, 10, -4 }, { 1447, 10, -4 }, { -28815, 10, -4 }, { 34538, 10, -4 }, { -23708, 10, -4 }, { -24591, 10, -4 }, { -23097, 10, -4 }, { -1146, 10, -3 }, { -10719, 10, -4 }, { 532, 10, -4 }, { 13231, 10, -4 }, { -42173, 10, -4 }, { 2553, 10, -3 }, { -43733, 10, -4 }, { 46983, 10, -4 }, { -36843, 10, -4 }, { 45462, 10, -4 }, { -42495, 10, -4 }, { -1959, 10, -3 }, { 40835, 10, -4 }, { -6374, 10, -4 }, { 4216, 10, -4 }, { -4199, 10, -4 }, { 16982, 10, -4 }, { 8568, 10, -4 }, { 19158, 10, -4 }, { 24179, 10, -4 }, { 32945, 10, -4 }, { -32386, 10, -4 }, { -22265, 10, -4 }, { -3202, 10, -3 }, { -12066, 10, -4 }, { -982, 10, -3 }, { -12031, 10, -4 }, { -9909, 10, -4 }, { 9515, 10, -4 }, { -134, 10, -4 }, { 13969, 10, -4 }, { 12893, 10, -4 }, { -2166, 10, -3 }, { -39734, 10, -4 }, { -54436, 10, -4 }, { 3248, 10, -3 }, { 50697, 10, -4 }, { 54204, 10, -4 }, { 55099, 10, -4 }, { 38295, 10, -4 }, { -52495, 10, -4 }, { 40478, 10, -4 }, { 47702, 10, -4 }, { 30816, 10, -4 }, { 2041, 10, -4 }, { -12048, 10, -4 }, { 9512, 10, -4 }, { 33529, 10, -4 }, { 17277, 10, -4 }, { 20556, 10, -4 }, { 43456, 10, -4 }, { 30718, 10, -4 }, { 27047, 10, -4 } }, z { { -12217, 10, -4 }, { 5201, 10, -4 }, { -17874, 10, -4 }, { 11552, 10, -4 }, { -1021, 10, -4 }, { -11247, 10, -4 }, { 7019, 10, -4 }, { -5068, 10, -4 }, { 7914, 10, -4 }, { 2114, 10, -4 }, { -13118, 10, -4 }, { 8653, 10, -4 }, { -17653, 10, -4 }, { 3389, 10, -4 }, { -16071, 10, -4 }, { 815, 10, -3 }, { -13361, 10, -4 }, { 1349, 10, -3 }, { -68, 10, -3 }, { 503, 10, -3 }, { 1237, 10, -3 }, { -5543, 10, -4 }, { -537, 10, -4 }, { 23902, 10, -4 }, { -642, 10, -4 }, { 5563, 10, -4 }, { -6952, 10, -4 }, { 546, 10, -3 }, { -7058, 10, -4 }, { -851, 10, -4 }, { 17773, 10, -4 }, { -7686, 10, -4 }, { 4798, 10, -4 }, { -16686, 10, -4 }, { -17853, 10, -4 }, { 19548, 10, -4 }, { 6621, 10, -4 }, { -15504, 10, -4 }, { -28543, 10, -4 }, { 803, 10, -3 }, { 6689, 10, -4 }, { -11815, 10, -4 }, { -26981, 10, -4 }, { 939, 10, -3 }, { 23698, 10, -4 }, { 14168, 10, -4 }, { -1845, 10, -4 }, { -8514, 10, -4 }, { 498, 10, -4 }, { 14977, 10, -4 }, { 11056, 10, -4 }, { -956, 10, -3 }, { 3316, 10, -3 }, { 25442, 10, -4 }, { 22113, 10, -4 }, { 1031, 10, -3 }, { -11722, 10, -4 }, { -12093, 10, -4 }, { 21907, 10, -4 }, { 26178, 10, -4 }, { 10548, 10, -4 }, { -6858, 10, -4 }, { -18378, 10, -4 }, { -2802, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0351487700000002" }, { 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 { 67695, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60901, 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 { "100830 39 18046341101451500140", "10439779 11 18048009905903003818", "10675989 125 17038088534462703388", "11059048 146 18338240358077037972", "11434127 23 18269836570497078604", "12708847 88 17905896877679781521", "12788726 201 18264752398580320679", "13402501 40 17979077416058544778", "151778 21 17830743053836904717", "20764821 26 18119806902583474906", "21796203 349 16960732887426627683", "22113638 7 17474656265942651791", "23536364 44 18197801924638094574", "25019877 29 16622677047079382726", "373842 8 15745569623057930401", "50150288 127 17202229359511895985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61899, 10, -2 }, { 932, 10, -2 }, { 872, 10, -2 }, { 169, 10, -2 }, { 375, 10, -2 }, { 185, 10, -2 }, { 3, 10, -2 }, { -105, 10, -1 }, { -171, 10, -2 }, { -324, 10, -2 }, { 211, 10, -2 }, { 169, 10, -2 }, { -32, 10, -2 }, { -159, 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 { 127342, 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 { 3595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 160, 39, 89, 32, 87, 127, 133, 155, 164, 174, 110, 85, 152, 176, 156, 93, 145, 65, 16, 36, 104, 49, 98, 184, 111, 172, 135, 123, 45, 178, 46, 147, 88, 122, 107, 84, 33, 43, 100, 173, 124, 17, 130, 74, 108, 3, 177, 59, 30, 142, 168, 175, 101, 44, 83, 137, 136, 132, 153, 55, 31, 61, 169, 139, 112, 67, 73, 70, 125, 56, 76, 118, 72, 129, 128, 50, 143, 180, 57, 165, 37, 166, 77, 79, 52, 159, 63, 48, 35, 60, 163, 34, 150, 62, 75, 171, 149, 141, 66, 121, 69, 47, 22, 9, 161, 182, 116, 151, 5, 29, 181, 162, 27, 13, 19, 21, 80, 105, 183, 119, 4, 14, 24, 92, 25, 18, 23, 167, 40, 90, 64, 10, 54, 138, 20, 38, 115, 131, 117, 113, 179, 51, 41, 28, 102, 81, 103, 82, 86, 148, 144, 126, 8, 71, 109, 154, 91, 106, 97, 170, 158, 146, 134, 94, 58, 7, 42, 140, 68, 95, 157, 78, 11, 1, 53, 114, 99, 120, 6, 96, 15, 26 } } } } }, 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 { "34", "1 -0.08", "10 0.3", "13 0.27", "14 0.27", "15 0.33", "16 0.57", "17 0.57", "18 0.24", "19 0.3", "2 -0.57", "20 0.05", "22 -0.11", "23 0.33", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 0.08", "31 0.28", "32 0.28", "4 -0.36", "44 0.37", "47 0.37", "5 -0.36", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.81", "7 -0.73", "8 -0.73", "9 -0.57" } }, { 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 { 132, 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 { "12", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 9 20 22 23 rings", "6 25 26 27 28 29 30 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 4 } } }