PC-Compounds ::= { { id { id cid 122023 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 16, 17, 23, 51, 25, 6, 14, 7, 14, 7, 43, 9, 12, 13, 14, 10, 27, 28, 11, 29, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 18, 20, 19, 21, 24, 44, 45, 23, 46, 22, 47, 23, 25, 48, 49, 50, 26, 52, 53, 54 }, order { single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 16708, 10, -4 }, { 56542, 10, -4 }, { 72824, 10, -4 }, { -58682, 10, -4 }, { -64701, 10, -4 }, { -62455, 10, -4 }, { -66103, 10, -4 }, { -57298, 10, -4 }, { -42568, 10, -4 }, { -31742, 10, -4 }, { -17515, 10, -4 }, { -66748, 10, -4 }, { -5985, 10, -3 }, { -60257, 10, -4 }, { -675, 10, -3 }, { 7157, 10, -4 }, { 29234, 10, -4 }, { 3456, 10, -3 }, { 26736, 10, -4 }, { 36673, 10, -4 }, { 47323, 10, -4 }, { 54761, 10, -4 }, { 49436, 10, -4 }, { 18144, 10, -4 }, { 68063, 10, -4 }, { 76509, 10, -4 }, { -40874, 10, -4 }, { -41162, 10, -4 }, { -32528, 10, -4 }, { -3329, 10, -3 }, { -15569, 10, -4 }, { -16856, 10, -4 }, { -65112, 10, -4 }, { -65154, 10, -4 }, { -77266, 10, -4 }, { -54332, 10, -4 }, { -56999, 10, -4 }, { -70465, 10, -4 }, { -8673, 10, -4 }, { -7128, 10, -4 }, { 7821, 10, -4 }, { 9124, 10, -4 }, { -62538, 10, -4 }, { 33558, 10, -4 }, { 20379, 10, -4 }, { 32565, 10, -4 }, { 5126, 10, -3 }, { 1094, 10, -3 }, { 12562, 10, -4 }, { 24314, 10, -4 }, { 51247, 10, -4 }, { 87094, 10, -4 }, { 74572, 10, -4 }, { 74383, 10, -4 } }, y { { 4855, 10, -4 }, { 22862, 10, -4 }, { 4635, 10, -4 }, { -9673, 10, -4 }, { -11775, 10, -4 }, { -22065, 10, -4 }, { -23775, 10, -4 }, { 11394, 10, -4 }, { 14922, 10, -4 }, { 8005, 10, -4 }, { 12369, 10, -4 }, { 19801, 10, -4 }, { 16217, 10, -4 }, { -3583, 10, -4 }, { 6176, 10, -4 }, { 11053, 10, -4 }, { 2854, 10, -4 }, { -9997, 10, -4 }, { -21883, 10, -4 }, { 1385, 10, -3 }, { -11852, 10, -4 }, { -854, 10, -4 }, { 11996, 10, -4 }, { -27747, 10, -4 }, { -3005, 10, -4 }, { -14782, 10, -4 }, { 12402, 10, -4 }, { 25789, 10, -4 }, { -287, 10, -3 }, { 10245, 10, -4 }, { 9716, 10, -4 }, { 23301, 10, -4 }, { 30545, 10, -4 }, { 17581, 10, -4 }, { 17662, 10, -4 }, { 10219, 10, -4 }, { 26712, 10, -4 }, { 15283, 10, -4 }, { 8595, 10, -4 }, { -4765, 10, -4 }, { 21922, 10, -4 }, { 8602, 10, -4 }, { -29705, 10, -4 }, { -29627, 10, -4 }, { -1929, 10, -3 }, { 23877, 10, -4 }, { -21946, 10, -4 }, { -20411, 10, -4 }, { -3641, 10, -3 }, { -31022, 10, -4 }, { 30884, 10, -4 }, { -12159, 10, -4 }, { -16996, 10, -4 }, { -23529, 10, -4 } }, z { { 13283, 10, -4 }, { -5642, 10, -4 }, { -16675, 10, -4 }, { -15023, 10, -4 }, { 6704, 10, -4 }, { -11576, 10, -4 }, { 1207, 10, -4 }, { -1099, 10, -4 }, { -5022, 10, -4 }, { 341, 10, -3 }, { -284, 10, -4 }, { -10101, 10, -4 }, { 13394, 10, -4 }, { -3244, 10, -4 }, { 8617, 10, -4 }, { 4779, 10, -4 }, { 8091, 10, -4 }, { 7058, 10, -4 }, { 11581, 10, -4 }, { 3813, 10, -4 }, { 1746, 10, -4 }, { -2534, 10, -4 }, { -15, 10, -2 }, { 418, 10, -4 }, { -8056, 10, -4 }, { -3347, 10, -4 }, { -15576, 10, -4 }, { -4236, 10, -4 }, { 2292, 10, -4 }, { 14017, 10, -4 }, { -10749, 10, -4 }, { 387, 10, -4 }, { -8685, 10, -4 }, { -20717, 10, -4 }, { -7862, 10, -4 }, { 20707, 10, -4 }, { 1472, 10, -3 }, { 15992, 10, -4 }, { 19143, 10, -4 }, { 7935, 10, -4 }, { 6026, 10, -4 }, { -5739, 10, -4 }, { -18249, 10, -4 }, { 15316, 10, -4 }, { 20134, 10, -4 }, { 4694, 10, -4 }, { 854, 10, -4 }, { -3343, 10, -4 }, { 4106, 10, -4 }, { -8019, 10, -4 }, { -416, 10, -3 }, { -4249, 10, -4 }, { 7184, 10, -4 }, { -954, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001DCA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601483, 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 { 45671, 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 { "10299344 5 18342461430566003825", "10595046 47 18408319969419971689", "10693767 8 18196938778272819654", "11524674 6 16343699950685797333", "12730499 353 17968384459614944400", "13668630 136 17989491805649973316", "15021287 119 14908173166872579377", "15142383 8 10375876260104523842", "15183329 4 18409163290701361425", "15348495 7 12535052170557070861", "15352257 5 18131353024748087119", "15799311 1 18340497698862550787", "17093844 174 11600007644428034393", "18927931 339 17346595284374840085", "20465049 17 18202283602593681766", "21150785 3 17749110006147909349", "21298829 104 8718827595972498254", "21344244 181 17561373864132813254", "220451 1 18411418380702848561", "2303208 19 17775279495718317105", "23081809 10 17240473685540798265", "23516275 137 18126871316986535691", "23522609 53 18199494149768179201", "3004659 81 18411415094815386280", "335352 9 18334022667103764854", "335507 130 18114188531852955117", "4073 2 18113902663245708739", "4325135 7 18334294258500630959", "465052 167 17632578258105230620", "484989 97 18341055215450500626", "504579 68 18342730794057005253", "999808 66 17846501448097263927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49754, 10, -2 }, { 2505, 10, -2 }, { 258, 10, -2 }, { 118, 10, -2 }, { 94, 10, -1 }, { 127, 10, -2 }, { -8, 10, -2 }, { 242, 10, -2 }, { -788, 10, -2 }, { 162, 10, -2 }, { -13, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { -112, 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 { 1020869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 11, 142, 33, 8, 73, 221, 36, 155, 61, 203, 94, 108, 150, 104, 205, 32, 229, 80, 97, 172, 10, 21, 96, 134, 81, 40, 114, 149, 204, 46, 77, 54, 85, 12, 2, 87, 127, 47, 145, 26, 113, 7, 193, 105, 76, 158, 25, 207, 13, 69, 167, 91, 53, 211, 100, 43, 72, 107, 166, 122, 4, 22, 70, 185, 35, 117, 202, 177, 75, 64, 28, 34, 180, 126, 128, 210, 184, 79, 78, 197, 115, 152, 125, 23, 102, 45, 160, 226, 130, 57, 67, 101, 138, 5, 151, 132, 19, 162, 58, 29, 15, 139, 27, 183, 209, 141, 188, 60, 159, 6, 168, 120, 187, 30, 217, 131, 89, 219, 62, 71, 175, 98, 66, 181, 99, 146, 38, 191, 148, 44, 170, 179, 24, 74, 65, 143, 135, 215, 198, 124, 3, 116, 55, 178, 123, 37, 88, 228, 31, 194, 50, 84, 20, 9, 129, 48, 176, 173, 140, 41, 186, 118, 92, 147, 93, 52, 169, 156, 220, 51, 171, 212, 133, 16, 224, 199, 49, 90, 109, 136, 112, 216, 14, 106, 195, 59, 206, 153, 86, 190, 164, 63, 42, 103, 161, 121, 182, 137, 154, 225, 119, 82, 83, 208, 56, 196, 174, 201, 39, 144, 17, 165, 189, 95, 163, 200, 214, 213, 110, 227, 68, 192, 157, 222, 218, 223, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "14 0.34", "16 0.28", "17 0.08", "18 -0.14", "19 0.14", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.09", "23 0.08", "25 0.42", "26 0.06", "3 -0.57", "4 -0.71", "43 0.27", "46 0.15", "47 0.15", "5 -0.23", "51 0.45", "6 0.57", "7 -0.42", "8 0.18" } }, { 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 { 1, 10, 1 } }, { 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 { "9", "1 1 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "3 4 5 14 cation", "3 8 12 13 hydrophobe", "5 4 5 6 7 14 rings", "5 8 9 10 11 15 hydrophobe", "6 17 18 20 21 22 23 rings" } } }, count { heavy-atom 26, 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 18 } } }