PC-Compounds ::= { { id { id cid 69186023 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 11, 6, 7, 8, 9, 10, 11, 14, 47, 48, 28, 30, 9, 31, 32, 10, 33, 34, 12, 13, 35, 36, 37, 38, 39, 14, 16, 18, 17, 19, 15, 40, 20, 41, 42, 21, 43, 22, 44, 23, 45, 24, 46, 27, 28, 25, 49, 26, 50, 25, 51, 26, 52, 53, 54, 29, 55, 56, 30, 57, 58 }, order { double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 11, bottom 15, below 40, 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 }, conformers { { x { { -30226, 10, -4 }, { 14161, 10, -4 }, { -13701, 10, -4 }, { -30051, 10, -4 }, { -66455, 10, -4 }, { 5522, 10, -4 }, { 955, 10, -3 }, { 28071, 10, -4 }, { -9012, 10, -4 }, { -4876, 10, -4 }, { -26028, 10, -4 }, { 34238, 10, -4 }, { 36604, 10, -4 }, { -34506, 10, -4 }, { -49366, 10, -4 }, { 44242, 10, -4 }, { 43193, 10, -4 }, { 29886, 10, -4 }, { 37838, 10, -4 }, { -5535, 10, -3 }, { 49895, 10, -4 }, { 51016, 10, -4 }, { 35539, 10, -4 }, { 45661, 10, -4 }, { 45544, 10, -4 }, { 5225, 10, -3 }, { -55399, 10, -4 }, { -60953, 10, -4 }, { -60969, 10, -4 }, { -66319, 10, -4 }, { 5987, 10, -4 }, { 8608, 10, -4 }, { 15162, 10, -4 }, { 10091, 10, -4 }, { 28222, 10, -4 }, { -14886, 10, -4 }, { -9978, 10, -4 }, { -556, 10, -3 }, { -8326, 10, -4 }, { -33278, 10, -4 }, { -51396, 10, -4 }, { -54949, 10, -4 }, { 47734, 10, -4 }, { 4234, 10, -3 }, { 2224, 10, -3 }, { 32899, 10, -4 }, { -20391, 10, -4 }, { -35556, 10, -4 }, { 57689, 10, -4 }, { 56109, 10, -4 }, { 32182, 10, -4 }, { 46646, 10, -4 }, { 49952, 10, -4 }, { 58337, 10, -4 }, { -51228, 10, -4 }, { -61194, 10, -4 }, { -61136, 10, -4 }, { -70786, 10, -4 } }, y { { 22669, 10, -4 }, { 357, 10, -4 }, { 6497, 10, -4 }, { 3179, 10, -4 }, { -18175, 10, -4 }, { -78, 10, -2 }, { 14316, 10, -4 }, { -4, 10, -2 }, { -7331, 10, -4 }, { 15189, 10, -4 }, { 1128, 10, -3 }, { -14071, 10, -4 }, { 10826, 10, -4 }, { 1702, 10, -4 }, { 5013, 10, -4 }, { -18906, 10, -4 }, { 9078, 10, -4 }, { -21769, 10, -4 }, { 22866, 10, -4 }, { -23, 10, -3 }, { -31439, 10, -4 }, { 19372, 10, -4 }, { -34302, 10, -4 }, { 33159, 10, -4 }, { -39137, 10, -4 }, { 31411, 10, -4 }, { 7498, 10, -4 }, { -12886, 10, -4 }, { 2404, 10, -4 }, { -10371, 10, -4 }, { -4202, 10, -4 }, { -18308, 10, -4 }, { 20497, 10, -4 }, { 1881, 10, -3 }, { 969, 10, -4 }, { -13279, 10, -4 }, { -11984, 10, -4 }, { 11959, 10, -4 }, { 25572, 10, -4 }, { -8646, 10, -4 }, { 15766, 10, -4 }, { 443, 10, -4 }, { -13005, 10, -4 }, { -22, 10, -4 }, { -18245, 10, -4 }, { 24365, 10, -4 }, { 55, 10, -4 }, { -2888, 10, -4 }, { -35201, 10, -4 }, { 18034, 10, -4 }, { -40282, 10, -4 }, { 42524, 10, -4 }, { -48891, 10, -4 }, { 39428, 10, -4 }, { 17522, 10, -4 }, { -19401, 10, -4 }, { 8255, 10, -4 }, { -14802, 10, -4 } }, z { { 5617, 10, -4 }, { 783, 10, -4 }, { 3397, 10, -4 }, { 29599, 10, -4 }, { -10209, 10, -4 }, { 9445, 10, -4 }, { 603, 10, -4 }, { 5226, 10, -4 }, { 4695, 10, -4 }, { -4369, 10, -4 }, { 7817, 10, -4 }, { 2663, 10, -4 }, { -489, 10, -4 }, { 15803, 10, -4 }, { 14432, 10, -4 }, { 11095, 10, -4 }, { -12659, 10, -4 }, { -8124, 10, -4 }, { 6442, 10, -4 }, { 1588, 10, -4 }, { 8742, 10, -4 }, { -17897, 10, -4 }, { -10478, 10, -4 }, { 1206, 10, -4 }, { -2045, 10, -4 }, { -10964, 10, -4 }, { -9972, 10, -4 }, { 951, 10, -4 }, { -2165, 10, -3 }, { -21247, 10, -4 }, { 19817, 10, -4 }, { 9542, 10, -4 }, { -6472, 10, -4 }, { 10605, 10, -4 }, { 1616, 10, -3 }, { 11662, 10, -4 }, { -5191, 10, -4 }, { -14832, 10, -4 }, { -3929, 10, -4 }, { 12582, 10, -4 }, { 15312, 10, -4 }, { 2273, 10, -3 }, { 19527, 10, -4 }, { -18497, 10, -4 }, { -14991, 10, -4 }, { 16005, 10, -4 }, { 30504, 10, -4 }, { 35664, 10, -4 }, { 15304, 10, -4 }, { -27397, 10, -4 }, { -189, 10, -2 }, { 6617, 10, -4 }, { -3885, 10, -4 }, { -15043, 10, -4 }, { -10031, 10, -4 }, { 9632, 10, -4 }, { -30773, 10, -4 }, { -30087, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041FB1E700000001" }, { 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 { 89317, 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 { 45672, 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 { "10462674 125 9003060251089532349", "11204353 107 17838049665207399391", "11475781 23 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value fval { 322, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 167, 139, 247, 213, 263, 81, 235, 270, 68, 186, 220, 9, 185, 89, 111, 86, 150, 151, 182, 214, 82, 26, 166, 226, 57, 267, 30, 98, 142, 128, 76, 221, 227, 201, 145, 193, 241, 75, 96, 181, 228, 203, 245, 251, 198, 17, 202, 99, 249, 254, 47, 215, 223, 242, 154, 51, 250, 170, 84, 152, 177, 62, 229, 46, 158, 195, 256, 36, 105, 126, 136, 70, 171, 114, 174, 262, 265, 211, 194, 208, 231, 197, 144, 175, 236, 244, 162, 217, 234, 108, 233, 212, 224, 109, 101, 4, 237, 179, 160, 61, 190, 83, 131, 106, 118, 149, 148, 159, 67, 59, 261, 176, 210, 16, 20, 32, 97, 257, 207, 132, 130, 225, 122, 103, 187, 37, 153, 92, 85, 28, 35, 115, 72, 117, 238, 69, 204, 53, 268, 134, 121, 192, 169, 22, 161, 74, 63, 258, 77, 120, 232, 34, 255, 79, 113, 43, 93, 133, 54, 199, 143, 73, 14, 80, 31, 55, 157, 191, 44, 184, 50, 19, 129, 269, 18, 124, 259, 49, 78, 172, 127, 48, 156, 146, 42, 8, 91, 266, 196, 178, 90, 56, 165, 38, 219, 240, 58, 112, 155, 102, 173, 248, 71, 200, 253, 5, 188, 183, 12, 271, 11, 104, 60, 123, 222, 100, 41, 246, 239, 135, 64, 39, 45, 243, 116, 230, 15, 163, 189, 110, 205, 218, 264, 141, 137, 206, 95, 180, 94, 7, 140, 125, 52, 216, 87, 24, 138, 107, 21, 29, 209, 25, 10, 260, 2, 40, 27, 6, 65, 119, 88, 13, 252, 147, 33, 23, 66, 164, 3, 168 } } } } }, 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 { "46", "1 -0.57", "10 0.3", "11 0.57", "12 -0.14", "13 -0.14", "14 0.33", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.66", "30 0.16", "4 -0.99", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.36", "48 0.36", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.27", "7 0.27", "8 0.56", "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 { 82, 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 { "9", "1 1 acceptor", "1 2 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 12 16 18 21 23 25 rings", "6 13 17 19 22 24 26 rings", "6 2 3 6 7 9 10 rings", "6 5 20 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 1 } } }