PC-Compounds ::= { { id { id cid 22800480 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 12, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 31 }, aid2 { 7, 8, 9, 10, 8, 11, 12, 21, 11, 13, 14, 15, 24, 25, 22, 38, 23, 39, 26, 44, 45, 47, 48, 24, 27, 28, 28, 29, 27, 31, 30, 31, 30, 42, 43, 46, 23, 24, 32, 25, 33, 34, 26, 35, 36, 37, 29, 40, 30, 41 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 2, above 8, top 11, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 22, above 5, top 24, bottom 23, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 22, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 16, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 23, bottom 26, below 35, 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 }, conformers { { x { { 375, 10, -2 }, { 12497, 10, -4 }, { -6326, 10, -4 }, { 10634, 10, -4 }, { -4363, 10, -4 }, { 14503, 10, -4 }, { 39048, 10, -4 }, { 21551, 10, -4 }, { 40266, 10, -4 }, { 45789, 10, -4 }, { -1837, 10, -4 }, { 986, 10, -3 }, { -3842, 10, -4 }, { -22442, 10, -4 }, { 159, 10, -4 }, { -9817, 10, -4 }, { -1699, 10, -3 }, { -29644, 10, -4 }, { -4754, 10, -3 }, { -4505, 10, -3 }, { 19221, 10, -4 }, { 4617, 10, -4 }, { 17485, 10, -4 }, { -834, 10, -4 }, { 22413, 10, -4 }, { 31486, 10, -4 }, { -22644, 10, -4 }, { -6875, 10, -4 }, { -26912, 10, -4 }, { -39889, 10, -4 }, { -42023, 10, -4 }, { 6888, 10, -4 }, { 24551, 10, -4 }, { -6267, 10, -4 }, { 27392, 10, -4 }, { 25661, 10, -4 }, { 38705, 10, -4 }, { 229, 10, -4 }, { 22893, 10, -4 }, { 2728, 10, -4 }, { -48426, 10, -4 }, { -39358, 10, -4 }, { -54509, 10, -4 }, { 34647, 10, -4 }, { 1585, 10, -3 }, { 2377, 10, -3 }, { -5189, 10, -4 }, { -27571, 10, -4 } }, y { { 992, 10, -3 }, { 24789, 10, -4 }, { 23561, 10, -4 }, { -13918, 10, -4 }, { -43329, 10, -4 }, { -43689, 10, -4 }, { -5344, 10, -4 }, { 12412, 10, -4 }, { 8966, 10, -4 }, { 20108, 10, -4 }, { 23082, 10, -4 }, { 22223, 10, -4 }, { 38936, 10, -4 }, { 22509, 10, -4 }, { 13309, 10, -4 }, { -1207, 10, -3 }, { 2318, 10, -4 }, { -13416, 10, -4 }, { 762, 10, -4 }, { 13986, 10, -4 }, { 38992, 10, -4 }, { -32445, 10, -4 }, { -35853, 10, -4 }, { -21176, 10, -4 }, { -22135, 10, -4 }, { -15441, 10, -4 }, { -8895, 10, -4 }, { -5084, 10, -4 }, { 32, 10, -4 }, { 4902, 10, -4 }, { -801, 10, -3 }, { -29074, 10, -4 }, { -41522, 10, -4 }, { -25075, 10, -4 }, { -2261, 10, -3 }, { -11419, 10, -4 }, { -22617, 10, -4 }, { -50585, 10, -4 }, { -45324, 10, -4 }, { -573, 10, -3 }, { -11101, 10, -4 }, { 17094, 10, -4 }, { 17383, 10, -4 }, { 3278, 10, -4 }, { 26341, 10, -4 }, { 3933, 10, -3 }, { 41524, 10, -4 }, { 21505, 10, -4 } }, z { { -2296, 10, -4 }, { -637, 10, -3 }, { 16217, 10, -4 }, { 833, 10, -3 }, { -5887, 10, -4 }, { 1367, 10, -3 }, { 2834, 10, -4 }, { -1528, 10, -4 }, { -18207, 10, -4 }, { 4965, 10, -4 }, { 715, 10, -4 }, { -22056, 10, -4 }, { 20523, 10, -4 }, { 15387, 10, -4 }, { 25045, 10, -4 }, { -3559, 10, -4 }, { -19004, 10, -4 }, { 1041, 10, -3 }, { 1789, 10, -4 }, { -18001, 10, -4 }, { -3495, 10, -4 }, { -5139, 10, -4 }, { 2115, 10, -4 }, { 3502, 10, -4 }, { 6613, 10, -4 }, { -3615, 10, -4 }, { -103, 10, -4 }, { -1497, 10, -3 }, { -9805, 10, -4 }, { -8598, 10, -4 }, { 10518, 10, -4 }, { -15315, 10, -4 }, { -4013, 10, -4 }, { 12192, 10, -4 }, { 16366, 10, -4 }, { -11945, 10, -4 }, { -7636, 10, -4 }, { -10449, 10, -4 }, { 18308, 10, -4 }, { -19891, 10, -4 }, { 18711, 10, -4 }, { -25758, 10, -4 }, { -16907, 10, -4 }, { -23877, 10, -4 }, { -2864, 10, -3 }, { 5693, 10, -4 }, { 29889, 10, -4 }, { 23687, 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 "015BE86000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 35934, 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 { 102169, 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 { "10064457 181 17975418224007052148", "10165383 225 17904496443008807761", "104564 63 17986673671100497393", "10721379 63 17048733250218115439", "1100329 8 18195813101017798568", "11112241 14 17128440223828679216", "11513181 2 17486491490866680839", "11578080 2 17605854525044646221", "12422481 6 17971163999061076656", "12788726 201 18130803269219470856", "13140716 1 17978792647094671016", "14251757 17 17606386654128031229", "14713325 29 17037258957177023960", "14787075 74 18337111263063056875", "19591789 44 18121502624729223939", "19930381 70 18408323280654906603", "20600515 1 18196635493077237272", "23559900 14 18046335345441196195", "238 59 17974812290142343223", "2818148 4 17690860964327879142", "35225 105 17253763675610821642", "7226269 152 18200027486412120048", "81228 2 17473817330265593283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5492, 10, -1 }, { 717, 10, -2 }, { 521, 10, -2 }, { 182, 10, -2 }, { 233, 10, -2 }, { 179, 10, -2 }, { 12, 10, -2 }, { -152, 10, -2 }, { -118, 10, -2 }, { -331, 10, -2 }, { 144, 10, -2 }, { 68, 10, -2 }, { -121, 10, -2 }, { -63, 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 { 1120149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 97, 114, 3, 199, 131, 153, 49, 93, 152, 178, 103, 205, 180, 155, 220, 6, 135, 184, 119, 198, 43, 128, 194, 206, 85, 59, 98, 212, 160, 196, 25, 159, 202, 84, 144, 107, 200, 86, 120, 37, 123, 169, 221, 34, 214, 210, 166, 174, 28, 67, 216, 65, 91, 133, 143, 134, 204, 146, 69, 90, 83, 72, 58, 186, 22, 73, 99, 177, 161, 167, 126, 47, 21, 77, 163, 162, 20, 154, 217, 179, 181, 100, 148, 75, 127, 94, 14, 15, 189, 33, 130, 117, 150, 188, 190, 102, 145, 208, 168, 12, 138, 4, 109, 218, 201, 48, 141, 92, 95, 105, 30, 158, 209, 129, 53, 140, 101, 74, 96, 26, 211, 66, 164, 137, 108, 45, 16, 78, 40, 44, 157, 42, 195, 193, 197, 125, 156, 191, 46, 182, 54, 36, 51, 207, 219, 151, 79, 82, 70, 11, 147, 62, 132, 7, 106, 192, 122, 23, 8, 13, 185, 142, 60, 76, 175, 203, 215, 50, 27, 56, 57, 24, 68, 39, 81, 136, 80, 187, 165, 118, 110, 172, 38, 104, 18, 71, 176, 149, 32, 2, 223, 55, 113, 222, 116, 170, 61, 63, 139, 111, 88, 35, 41, 112, 183, 121, 87, 89, 5, 52, 19, 173, 17, 171, 64, 31, 9, 124, 10, 213, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 1.51", "10 -0.7", "11 -0.54", "12 -0.77", "13 -0.77", "14 -0.77", "15 -0.7", "16 0.05", "17 -0.57", "18 -0.57", "19 -0.62", "2 1.13", "20 -0.9", "21 -0.72", "22 0.28", "23 0.28", "24 0.54", "25 0.28", "26 0.28", "27 0.11", "28 0.04", "29 0.23", "3 1.51", "30 0.41", "31 0.47", "38 0.4", "39 0.4", "4 -0.56", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "44 0.5", "45 0.5", "46 0.4", "47 0.5", "48 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.54", "9 -0.77" } }, { 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 { 9, 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 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 20 cation", "1 20 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "3 16 17 28 cation", "3 16 18 27 cation", "3 18 19 31 cation", "4 3 13 14 15 anion", "5 16 17 27 28 29 rings", "5 4 22 23 24 25 rings", "6 18 19 27 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }