PC-Compounds ::= { { id { id cid 20801164 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { cl, s, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 43, 43, 43, 44, 44, 44 }, aid2 { 41, 36, 41, 22, 13, 35, 34, 37, 34, 37, 42, 42, 43, 42, 17, 18, 19, 14, 22, 55, 23, 24, 27, 30, 15, 16, 45, 17, 46, 47, 18, 48, 49, 50, 51, 52, 53, 20, 21, 54, 56, 57, 58, 59, 60, 61, 23, 25, 26, 28, 26, 62, 29, 30, 63, 64, 32, 65, 31, 66, 33, 32, 34, 67, 35, 68, 36, 38, 39, 69, 40, 70, 71, 72, 73, 41, 74, 44, 75, 76, 77, 78, 79 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 37, above 5, top 7, bottom 39, below 69, parity any, type tetrahedral } }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 79958, 10, -4 }, { 55492, 10, -4 }, { 20464, 10, -4 }, { 31051, 10, -4 }, { -56458, 10, -4 }, { -51143, 10, -4 }, { -75778, 10, -4 }, { -76577, 10, -4 }, { -59724, 10, -4 }, { 33766, 10, -4 }, { 1502, 10, -3 }, { 186, 10, -3 }, { 20389, 10, -4 }, { 25369, 10, -4 }, { 38412, 10, -4 }, { 20944, 10, -4 }, { 37614, 10, -4 }, { 20727, 10, -4 }, { 33554, 10, -4 }, { 26652, 10, -4 }, { 47829, 10, -4 }, { 13268, 10, -4 }, { 211, 10, -3 }, { -998, 10, -3 }, { -9718, 10, -4 }, { -17474, 10, -4 }, { 12515, 10, -4 }, { -14583, 10, -4 }, { -30189, 10, -4 }, { 22253, 10, -4 }, { -34923, 10, -4 }, { -27222, 10, -4 }, { 33811, 10, -4 }, { -48041, 10, -4 }, { 38972, 10, -4 }, { 50699, 10, -4 }, { -69887, 10, -4 }, { 59411, 10, -4 }, { -78475, 10, -4 }, { 70164, 10, -4 }, { 69261, 10, -4 }, { -69665, 10, -4 }, { -71501, 10, -4 }, { -80227, 10, -4 }, { 27184, 10, -4 }, { 41049, 10, -4 }, { 46562, 10, -4 }, { 27873, 10, -4 }, { 11008, 10, -4 }, { 30501, 10, -4 }, { 4747, 10, -3 }, { 12597, 10, -4 }, { 18309, 10, -4 }, { 28181, 10, -4 }, { 9226, 10, -4 }, { 32735, 10, -4 }, { 16799, 10, -4 }, { 24921, 10, -4 }, { 53849, 10, -4 }, { 52982, 10, -4 }, { 47719, 10, -4 }, { -12636, 10, -4 }, { 7986, 10, -4 }, { 17408, 10, -4 }, { -8707, 10, -4 }, { -35995, 10, -4 }, { -30953, 10, -4 }, { 37727, 10, -4 }, { -69969, 10, -4 }, { 58299, 10, -4 }, { -78409, 10, -4 }, { -88881, 10, -4 }, { -74773, 10, -4 }, { 78129, 10, -4 }, { -61216, 10, -4 }, { -71622, 10, -4 }, { -76623, 10, -4 }, { -80351, 10, -4 }, { -90586, 10, -4 } }, y { { -26186, 10, -4 }, { -31955, 10, -4 }, { 3726, 10, -4 }, { -35657, 10, -4 }, { -12985, 10, -4 }, { -32727, 10, -4 }, { 63, 10, -4 }, { 21406, 10, -4 }, { 8408, 10, -4 }, { 46167, 10, -4 }, { 2032, 10, -3 }, { -13885, 10, -4 }, { -35956, 10, -4 }, { 2942, 10, -3 }, { 2703, 10, -3 }, { 43985, 10, -4 }, { 31999, 10, -4 }, { 48384, 10, -4 }, { 50896, 10, -4 }, { 40669, 10, -4 }, { 53546, 10, -4 }, { 7758, 10, -4 }, { -204, 10, -4 }, { -18225, 10, -4 }, { 4436, 10, -4 }, { -6859, 10, -4 }, { -2254, 10, -3 }, { -31211, 10, -4 }, { -8509, 10, -4 }, { -25399, 10, -4 }, { -2144, 10, -3 }, { -32601, 10, -4 }, { -18143, 10, -4 }, { -23226, 10, -4 }, { -25007, 10, -4 }, { -22049, 10, -4 }, { -13095, 10, -4 }, { -11571, 10, -4 }, { -22282, 10, -4 }, { -11676, 10, -4 }, { -22231, 10, -4 }, { 9813, 10, -4 }, { 32807, 10, -4 }, { 44784, 10, -4 }, { 2752, 10, -3 }, { 16388, 10, -4 }, { 32325, 10, -4 }, { 50452, 10, -4 }, { 45464, 10, -4 }, { 25394, 10, -4 }, { 30379, 10, -4 }, { 43205, 10, -4 }, { 59085, 10, -4 }, { 60449, 10, -4 }, { 23032, 10, -4 }, { 31776, 10, -4 }, { 37572, 10, -4 }, { 4525, 10, -3 }, { 44443, 10, -4 }, { 6044, 10, -3 }, { 58216, 10, -4 }, { 14808, 10, -4 }, { -31866, 10, -4 }, { -18333, 10, -4 }, { -3999, 10, -3 }, { 311, 10, -4 }, { -42636, 10, -4 }, { -926, 10, -3 }, { -16425, 10, -4 }, { -4078, 10, -4 }, { -18949, 10, -4 }, { -22179, 10, -4 }, { -32575, 10, -4 }, { -4345, 10, -4 }, { 3479, 10, -3 }, { 30821, 10, -4 }, { 53699, 10, -4 }, { 46786, 10, -4 }, { 42881, 10, -4 } }, z { { -38236, 10, -4 }, { -22429, 10, -4 }, { 33421, 10, -4 }, { -4755, 10, -4 }, { -1211, 10, -4 }, { -11829, 10, -4 }, { -5779, 10, -4 }, { -11222, 10, -4 }, { -20066, 10, -4 }, { 22, 10, -3 }, { 18499, 10, -4 }, { 18481, 10, -4 }, { 4153, 10, -4 }, { 2287, 10, -3 }, { 15226, 10, -4 }, { 21285, 10, -4 }, { 757, 10, -4 }, { 6613, 10, -4 }, { -13621, 10, -4 }, { -22601, 10, -4 }, { -18299, 10, -4 }, { 24266, 10, -4 }, { 18963, 10, -4 }, { 12959, 10, -4 }, { 13687, 10, -4 }, { 9846, 10, -4 }, { 23108, 10, -4 }, { 10508, 10, -4 }, { 4002, 10, -4 }, { 12128, 10, -4 }, { 1493, 10, -4 }, { 4701, 10, -4 }, { 8763, 10, -4 }, { -4541, 10, -4 }, { -1908, 10, -4 }, { -9311, 10, -4 }, { -6448, 10, -4 }, { -7292, 10, -4 }, { 2124, 10, -4 }, { -16638, 10, -4 }, { -25444, 10, -4 }, { -13073, 10, -4 }, { -18231, 10, -4 }, { -1514, 10, -3 }, { 33519, 10, -4 }, { 15294, 10, -4 }, { 20338, 10, -4 }, { 26828, 10, -4 }, { 25689, 10, -4 }, { -4335, 10, -4 }, { -3735, 10, -4 }, { 1406, 10, -4 }, { 6418, 10, -4 }, { -1423, 10, -3 }, { 10615, 10, -4 }, { -24596, 10, -4 }, { -18994, 10, -4 }, { -32426, 10, -4 }, { -1912, 10, -3 }, { -11514, 10, -4 }, { -28215, 10, -4 }, { 12693, 10, -4 }, { 26684, 10, -4 }, { 31891, 10, -4 }, { 12956, 10, -4 }, { 1449, 10, -4 }, { 276, 10, -3 }, { 13499, 10, -4 }, { -16903, 10, -4 }, { 45, 10, -3 }, { 12564, 10, -4 }, { -1275, 10, -4 }, { 1965, 10, -4 }, { -1684, 10, -3 }, { -15012, 10, -4 }, { -29006, 10, -4 }, { -20349, 10, -4 }, { -4375, 10, -4 }, { -18139, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013D668C00000001" }, { 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 { 668704, 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 { 60989, 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 { "10556698 54 18335149717123002580", "11062273 29 18269258223085322152", "13383665 225 17902795498911509059", "14068700 675 18129957685053883178", "14747282 540 17542772120186953813", "15198563 99 18057339301135366460", "15357212 105 18408039624869148201", "15721738 15 18054797449085011680", "15968369 26 17983015845809051618", "16994733 274 17240489061539665391", "21716022 299 17987814007014979232", "23559900 14 18272927262806033955", "23576562 1 18341058436876478201", "24771750 20 18267588086028808143", "4046055 25 17986128335504503318", "4353968 344 17983313539036823350", "508180 173 18334582308502624803", "6608658 132 18051163353493033614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 85021, 10, -2 }, { 2215, 10, -2 }, { 834, 10, -2 }, { 313, 10, -2 }, { 344, 10, -1 }, { 1237, 10, -2 }, { 31, 10, -2 }, { -268, 10, -2 }, { 2467, 10, -2 }, { -714, 10, -2 }, { 267, 10, -2 }, { -445, 10, -2 }, { 77, 10, -2 }, { 647, 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 { 1798751, 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 { 4816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 113, 86, 89, 60, 118, 52, 10, 102, 36, 57, 131, 84, 66, 72, 3, 107, 96, 105, 63, 108, 120, 53, 35, 44, 48, 73, 12, 91, 112, 18, 16, 106, 55, 2, 94, 59, 69, 50, 83, 125, 119, 124, 95, 11, 40, 82, 14, 39, 103, 93, 43, 20, 90, 23, 25, 116, 117, 9, 32, 56, 34, 87, 65, 81, 5, 7, 64, 80, 38, 132, 122, 130, 78, 104, 13, 127, 26, 126, 51, 68, 61, 111, 110, 42, 49, 45, 29, 41, 101, 28, 85, 24, 30, 129, 19, 123, 70, 109, 4, 114, 77, 33, 99, 31, 76, 67, 54, 15, 6, 22, 97, 115, 98, 100, 17, 92, 37, 128, 21, 62, 47, 58, 27, 121, 75, 8, 71, 79, 74, 46, 88 } } } } }, 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 { "45", "1 -0.12", "10 -0.81", "11 -0.73", "12 0.05", "13 -0.41", "14 0.3", "17 0.27", "18 0.27", "19 0.27", "2 -0.08", "22 0.71", "23 -0.24", "24 -0.15", "25 -0.15", "27 0.44", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.11", "31 0.09", "32 -0.15", "33 -0.15", "34 0.63", "35 0.14", "36 0.04", "37 0.56", "38 -0.15", "4 -0.02", "40 -0.15", "41 0.16", "42 0.87", "43 0.28", "5 -0.43", "55 0.37", "6 -0.57", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.43", "70 0.15", "74 0.15", "8 -0.43", "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 { 152, 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 10 cation", "1 11 donor", "1 12 cation", "1 13 acceptor", "1 3 acceptor", "1 6 acceptor", "3 19 20 21 hydrophobe", "5 12 23 24 25 26 rings", "5 2 36 38 40 41 rings", "5 4 13 30 33 35 rings", "6 10 14 15 16 17 18 rings", "6 24 26 28 29 31 32 rings" } } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }