PC-Compounds ::= { { id { id cid 443199 }, 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 { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 8, 9, 9, 10, 11, 11, 12, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32 }, aid2 { 6, 7, 12, 13, 7, 8, 15, 16, 22, 23, 20, 40, 21, 41, 24, 30, 27, 52, 26, 28, 53, 54, 31, 57, 58, 23, 25, 26, 26, 33, 33, 55, 56, 21, 22, 34, 23, 35, 24, 36, 37, 38, 39, 29, 42, 28, 31, 32, 30, 43, 33, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 4, top 21, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 23, bottom 20, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 24, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 17, bottom 21, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 31, bottom 28, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 11, top 27, bottom 30, below 43, parity clockwise, 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 { { 10041, 10, -4 }, { -5365, 10, -4 }, { 30212, 10, -4 }, { 50337, 10, -4 }, { 3373, 10, -3 }, { 21912, 10, -4 }, { -2709, 10, -4 }, { -20777, 10, -4 }, { -37526, 10, -4 }, { 2714, 10, -3 }, { -42279, 10, -4 }, { 6135, 10, -4 }, { 13381, 10, -4 }, { -4488, 10, -3 }, { -5803, 10, -4 }, { 4471, 10, -4 }, { 17777, 10, -4 }, { 5992, 10, -4 }, { -15681, 10, -4 }, { 36351, 10, -4 }, { 28376, 10, -4 }, { 3261, 10, -3 }, { 29293, 10, -4 }, { 19951, 10, -4 }, { 6665, 10, -4 }, { 17443, 10, -4 }, { -44221, 10, -4 }, { -39156, 10, -4 }, { -4443, 10, -4 }, { -24112, 10, -4 }, { -4121, 10, -3 }, { -59256, 10, -4 }, { -4399, 10, -4 }, { 34424, 10, -4 }, { 17987, 10, -4 }, { 40858, 10, -4 }, { 38296, 10, -4 }, { 11322, 10, -4 }, { 17651, 10, -4 }, { 52483, 10, -4 }, { 33771, 10, -4 }, { 6994, 10, -4 }, { -44563, 10, -4 }, { -13144, 10, -4 }, { -18348, 10, -4 }, { -2117, 10, -3 }, { -46611, 10, -4 }, { -30534, 10, -4 }, { -65135, 10, -4 }, { -61808, 10, -4 }, { -62511, 10, -4 }, { -40338, 10, -4 }, { -36568, 10, -4 }, { 11749, 10, -4 }, { -23909, 10, -4 }, { -16096, 10, -4 }, { -40095, 10, -4 }, { -6592, 10, -4 } }, y { { 38278, 10, -4 }, { 28827, 10, -4 }, { -7766, 10, -4 }, { 3526, 10, -4 }, { -10541, 10, -4 }, { 27484, 10, -4 }, { 31821, 10, -4 }, { 24043, 10, -4 }, { -1468, 10, -3 }, { -40989, 10, -4 }, { 858, 10, -3 }, { 36963, 10, -4 }, { 52239, 10, -4 }, { -15567, 10, -4 }, { 4363, 10, -3 }, { 19415, 10, -4 }, { -24, 10, -1 }, { -44451, 10, -4 }, { -4793, 10, -3 }, { 619, 10, -3 }, { -5497, 10, -4 }, { 6075, 10, -4 }, { -15469, 10, -4 }, { 13965, 10, -4 }, { -1957, 10, -3 }, { -36757, 10, -4 }, { -3347, 10, -4 }, { 943, 10, -3 }, { -26813, 10, -4 }, { 11838, 10, -4 }, { -3167, 10, -4 }, { -5631, 10, -4 }, { -40126, 10, -4 }, { 15582, 10, -4 }, { -2547, 10, -4 }, { 974, 10, -3 }, { -21676, 10, -4 }, { 10045, 10, -4 }, { 13357, 10, -4 }, { -4256, 10, -4 }, { -326, 10, -3 }, { -9874, 10, -4 }, { 18172, 10, -4 }, { -23427, 10, -4 }, { 3795, 10, -4 }, { 12734, 10, -4 }, { 4882, 10, -4 }, { -1974, 10, -4 }, { 2477, 10, -4 }, { -6283, 10, -4 }, { -15121, 10, -4 }, { -15571, 10, -4 }, { 1788, 10, -4 }, { 41441, 10, -4 }, { -44843, 10, -4 }, { -57083, 10, -4 }, { -22589, 10, -4 }, { 44507, 10, -4 } }, z { { 1134, 10, -3 }, { -11877, 10, -4 }, { 13305, 10, -4 }, { -5838, 10, -4 }, { -22274, 10, -4 }, { 9226, 10, -4 }, { 3784, 10, -4 }, { -12022, 10, -4 }, { -545, 10, -3 }, { -10523, 10, -4 }, { -20853, 10, -4 }, { 26985, 10, -4 }, { 6943, 10, -4 }, { 21236, 10, -4 }, { -18386, 10, -4 }, { -18193, 10, -4 }, { 1979, 10, -4 }, { -3042, 10, -4 }, { 4637, 10, -4 }, { -4825, 10, -4 }, { -10211, 10, -4 }, { 9934, 10, -4 }, { 1211, 10, -4 }, { 12998, 10, -4 }, { 8988, 10, -4 }, { -4203, 10, -4 }, { 193, 10, -4 }, { -6938, 10, -4 }, { 10209, 10, -4 }, { -5462, 10, -4 }, { 15294, 10, -4 }, { -177, 10, -3 }, { 3605, 10, -4 }, { -10065, 10, -4 }, { -12024, 10, -4 }, { 16152, 10, -4 }, { 399, 10, -4 }, { 7572, 10, -4 }, { 23689, 10, -4 }, { -431, 10, -4 }, { -28719, 10, -4 }, { 13708, 10, -4 }, { -3121, 10, -4 }, { 15673, 10, -4 }, { -10152, 10, -4 }, { 5018, 10, -4 }, { 20376, 10, -4 }, { 17309, 10, -4 }, { 2654, 10, -4 }, { -12408, 10, -4 }, { 2638, 10, -4 }, { -14712, 10, -4 }, { -24819, 10, -4 }, { 33666, 10, -4 }, { 9711, 10, -4 }, { 287, 10, -4 }, { 16506, 10, -4 }, { -28124, 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 "0006C33F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506993, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 101611, 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 { "10316853 100 18262799704727034187", "12100795 323 17905605858588120937", "12156800 1 17397558974945277420", "12786520 15 17842579361303869687", "13122387 1 18409162251145371207", "13402501 40 18335417997559005761", "1361 2 18265040509624797743", "20764821 26 17902511819819107567", "20775530 9 17832138325381207703", "23536364 44 17765457360811106062", "24941158 1 16481947182010435740", "3737641 26 18197227957243647484", "463206 1 17547857348136988128", "5309563 4 18339917130726440837", "6287921 2 18123199166975986163", "86090 222 18339634642126730057", "9543594 6 17832712644192273619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58971, 10, -2 }, { 863, 10, -2 }, { 728, 10, -2 }, { 187, 10, -2 }, { 936, 10, -2 }, { 1, 10, -2 }, { -1, 10, -1 }, { -201, 10, -2 }, { 79, 10, -2 }, { -265, 10, -2 }, { -7, 10, -1 }, { 22, 10, -2 }, { 129, 10, -2 }, { 237, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1182487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3495, 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, 204, 174, 30, 249, 256, 66, 139, 112, 231, 199, 115, 109, 260, 125, 61, 6, 166, 267, 183, 253, 153, 241, 117, 262, 22, 188, 233, 227, 56, 85, 92, 155, 82, 102, 114, 77, 42, 237, 21, 113, 158, 266, 23, 38, 98, 215, 118, 95, 69, 126, 149, 7, 137, 147, 60, 140, 103, 53, 173, 168, 160, 89, 150, 105, 44, 238, 247, 59, 179, 209, 186, 57, 178, 68, 2, 17, 210, 36, 45, 144, 62, 161, 145, 9, 219, 224, 15, 230, 65, 154, 162, 127, 79, 228, 64, 223, 214, 51, 76, 157, 20, 116, 46, 71, 24, 151, 49, 263, 100, 129, 50, 8, 54, 169, 34, 19, 211, 243, 119, 13, 181, 33, 156, 187, 248, 152, 27, 106, 35, 222, 142, 47, 143, 138, 29, 107, 185, 52, 246, 121, 25, 245, 265, 167, 254, 255, 80, 261, 10, 269, 184, 218, 104, 264, 88, 191, 63, 131, 72, 194, 193, 170, 39, 90, 123, 216, 250, 128, 43, 111, 132, 55, 208, 86, 37, 32, 239, 48, 172, 11, 14, 84, 81, 91, 180, 203, 101, 244, 120, 124, 108, 110, 207, 175, 259, 176, 130, 73, 3, 78, 26, 31, 67, 235, 171, 16, 99, 163, 226, 232, 83, 96, 136, 268, 190, 236, 18, 164, 196, 274, 189, 225, 122, 177, 141, 229, 201, 258, 202, 197, 182, 148, 97, 165, 41, 58, 70, 240, 200, 257, 271, 198, 28, 242, 272, 75, 195, 206, 74, 212, 40, 273, 4, 135, 221, 5, 217, 133, 94, 213, 93, 205, 159, 87, 251, 220, 12, 134, 146, 192, 252, 270, 234 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.51", "10 -0.57", "11 -0.68", "12 -0.77", "13 -0.7", "14 -0.68", "15 -0.77", "16 -0.7", "17 -0.47", "18 -0.66", "19 -0.85", "2 1.51", "20 0.28", "21 0.28", "22 0.28", "23 0.58", "24 0.28", "25 -0.04", "26 0.84", "27 0.28", "28 0.28", "29 -0.14", "3 -0.56", "30 0.28", "31 0.28", "33 0.49", "4 -0.68", "40 0.4", "41 0.4", "42 0.15", "44 0.15", "5 -0.68", "52 0.4", "53 0.4", "54 0.5", "55 0.4", "56 0.4", "57 0.4", "58 0.5", "6 -0.55", "7 -0.54", "8 -0.55", "9 -0.68" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 10 acceptor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 16 acceptor", "1 18 donor", "1 19 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 acceptor", "1 9 donor", "5 3 20 21 22 23 rings", "6 17 18 25 26 29 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }