PC-Compounds ::= { { id { id cid 55629408 }, 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 }, 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, 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, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 6, 16, 15, 21, 13, 14, 15, 17, 18, 21, 24, 49, 20, 23, 11, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 19, 20, 21, 41, 42, 43, 44, 45, 22, 46, 47, 23, 48, 50, 25, 27, 26, 28, 31, 51, 52, 29, 53, 30, 54, 30, 55, 56, 57, 58, 59 }, order { double, double, single, single, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 43882, 10, -4 }, { -2779, 10, -4 }, { 50204, 10, -4 }, { 51313, 10, -4 }, { -36904, 10, -4 }, { 2969, 10, -3 }, { -18653, 10, -4 }, { -27813, 10, -4 }, { 28875, 10, -4 }, { 2584, 10, -4 }, { 1152, 10, -3 }, { 11048, 10, -4 }, { 21642, 10, -4 }, { 2116, 10, -3 }, { -6441, 10, -4 }, { 36709, 10, -4 }, { -2259, 10, -3 }, { -28368, 10, -4 }, { 33267, 10, -4 }, { 34331, 10, -4 }, { -30034, 10, -4 }, { 27632, 10, -4 }, { 25659, 10, -4 }, { -32965, 10, -4 }, { -29807, 10, -4 }, { -20903, 10, -4 }, { -41299, 10, -4 }, { -34982, 10, -4 }, { -46476, 10, -4 }, { -43317, 10, -4 }, { -6187, 10, -4 }, { -3149, 10, -4 }, { 5682, 10, -4 }, { 16926, 10, -4 }, { 16525, 10, -4 }, { 4596, 10, -4 }, { 16386, 10, -4 }, { 28147, 10, -4 }, { 27335, 10, -4 }, { 1576, 10, -3 }, { -1405, 10, -3 }, { -29399, 10, -4 }, { -37909, 10, -4 }, { -24881, 10, -4 }, { -29725, 10, -4 }, { 34862, 10, -4 }, { 36763, 10, -4 }, { 24868, 10, -4 }, { -21915, 10, -4 }, { 21286, 10, -4 }, { -23922, 10, -4 }, { -22101, 10, -4 }, { -4423, 10, -3 }, { -32601, 10, -4 }, { -52966, 10, -4 }, { -47342, 10, -4 }, { -3035, 10, -4 }, { -2, 10, -3 }, { -4107, 10, -4 } }, y { { 3755, 10, -4 }, { 45589, 10, -4 }, { 5527, 10, -4 }, { 559, 10, -3 }, { 1698, 10, -3 }, { 13345, 10, -4 }, { 34789, 10, -4 }, { 79, 10, -4 }, { -31215, 10, -4 }, { 23783, 10, -4 }, { 25027, 10, -4 }, { 22703, 10, -4 }, { 13635, 10, -4 }, { 11334, 10, -4 }, { 35703, 10, -4 }, { -12368, 10, -4 }, { 22876, 10, -4 }, { 45651, 10, -4 }, { -18932, 10, -4 }, { -18883, 10, -4 }, { 13191, 10, -4 }, { -3163, 10, -3 }, { -37283, 10, -4 }, { -11769, 10, -4 }, { -24275, 10, -4 }, { -25587, 10, -4 }, { -10826, 10, -4 }, { -35838, 10, -4 }, { -22389, 10, -4 }, { -34895, 10, -4 }, { -23667, 10, -4 }, { 14487, 10, -4 }, { 25249, 10, -4 }, { 34587, 10, -4 }, { 32049, 10, -4 }, { 21112, 10, -4 }, { 4133, 10, -4 }, { 15331, 10, -4 }, { 11303, 10, -4 }, { 1832, 10, -4 }, { 18112, 10, -4 }, { 25842, 10, -4 }, { 4209, 10, -3 }, { 54003, 10, -4 }, { 49152, 10, -4 }, { -14322, 10, -4 }, { -1435, 10, -3 }, { -36934, 10, -4 }, { -1167, 10, -4 }, { -47162, 10, -4 }, { -18595, 10, -4 }, { -35533, 10, -4 }, { -1565, 10, -4 }, { -45662, 10, -4 }, { -21672, 10, -4 }, { -43899, 10, -4 }, { -3109, 10, -3 }, { -24929, 10, -4 }, { -13756, 10, -4 } }, z { { -488, 10, -4 }, { -8805, 10, -4 }, { 12403, 10, -4 }, { -12764, 10, -4 }, { -6663, 10, -4 }, { -1106, 10, -4 }, { 4296, 10, -4 }, { 6887, 10, -4 }, { -13787, 10, -4 }, { -1559, 10, -4 }, { 10793, 10, -4 }, { -14249, 10, -4 }, { 1146, 10, -3 }, { -13187, 10, -4 }, { -2393, 10, -4 }, { -829, 10, -4 }, { 11777, 10, -4 }, { 4306, 10, -4 }, { 10936, 10, -4 }, { -12824, 10, -4 }, { 2766, 10, -4 }, { 10353, 10, -4 }, { -2142, 10, -4 }, { 1112, 10, -4 }, { 642, 10, -3 }, { 1835, 10, -3 }, { -10033, 10, -4 }, { 584, 10, -4 }, { -1587, 10, -3 }, { -10561, 10, -4 }, { 14816, 10, -4 }, { -1067, 10, -4 }, { 2005, 10, -3 }, { 10437, 10, -4 }, { -16051, 10, -4 }, { -22976, 10, -4 }, { 12856, 10, -4 }, { 20096, 10, -4 }, { -22225, 10, -4 }, { -12552, 10, -4 }, { 16585, 10, -4 }, { 19848, 10, -4 }, { 342, 10, -4 }, { -1825, 10, -4 }, { 14581, 10, -4 }, { 20639, 10, -4 }, { -22379, 10, -4 }, { 19393, 10, -4 }, { 15052, 10, -4 }, { -3137, 10, -4 }, { 26238, 10, -4 }, { 22843, 10, -4 }, { -14758, 10, -4 }, { 4576, 10, -4 }, { -24551, 10, -4 }, { -15111, 10, -4 }, { 7412, 10, -4 }, { 23769, 10, -4 }, { 10678, 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 "0350D66000000002" }, { 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 { 746655, 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 { 50766, 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 { "10190206 1 17971782067078777260", "11513181 2 18271531879729809502", "11552529 35 18201160949213214296", "12553582 1 18263939884703492249", "13122387 1 18192716643924085514", "1361 2 17620466252820290471", "13631057 29 18342178882169540788", "14251757 5 17979656536537306166", "14659021 117 18337100156039668082", "15297060 5 16975884763184739146", "19315092 285 16699764825277525715", "19930381 70 17906733953477011171", "20764821 26 18335427850166893170", "20775530 9 18410575132282324015", "21133410 171 17687974930630539947", "22113638 7 18052252100909158310", "23559900 14 18048587411790039521", "238 59 17905052795586631002", "25265897 201 17628096502708181447", "325973 47 18049160265632499495", "445580 102 18046639068116300731", "463206 1 18410577262396303017", "5265222 85 17544780940425470676", "5309563 4 18196653123517086599", "57527585 103 17750538306450200979", "613672 6 18267291222162533987", "6433294 58 18267023847753477058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59841, 10, -2 }, { 989, 10, -2 }, { 676, 10, -2 }, { 155, 10, -2 }, { 13, 10, -1 }, { 319, 10, -2 }, { -1, 10, -2 }, { -676, 10, -2 }, { -213, 10, -2 }, { -377, 10, -2 }, { -2, 10, -2 }, { 8, 10, -2 }, { -58, 10, -2 }, { -8, 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 { 1244231, 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 { 3409, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 80, 112, 114, 92, 15, 13, 40, 91, 32, 106, 14, 41, 16, 82, 28, 42, 36, 95, 68, 81, 6, 12, 102, 98, 44, 55, 85, 79, 50, 52, 20, 33, 19, 77, 88, 101, 78, 73, 65, 99, 62, 84, 70, 90, 87, 104, 35, 29, 5, 66, 25, 72, 61, 113, 47, 17, 23, 103, 97, 49, 8, 11, 108, 96, 109, 21, 74, 71, 10, 24, 34, 93, 100, 48, 46, 107, 31, 83, 75, 89, 56, 3, 22, 18, 105, 1, 45, 51, 39, 69, 111, 53, 67, 30, 63, 110, 60, 94, 57, 4, 43, 38, 7, 76, 27, 37, 9, 86, 54, 26, 59, 58, 64 } } } } }, 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 1.45", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 -0.01", "17 0.36", "18 0.3", "19 -0.15", "2 -0.57", "20 0.16", "21 0.57", "22 -0.15", "23 0.16", "24 0.12", "25 -0.14", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.85", "7 -0.66", "8 -0.55", "9 -0.62" } }, { 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 { 102, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "6 24 25 27 28 29 30 rings", "6 6 10 11 12 13 14 rings", "6 9 16 19 20 22 23 rings" } } }, count { heavy-atom 31, 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 3 } } }