PC-Compounds ::= { { id { id cid 54691663 }, 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 }, element { s, s, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 13, 13, 18, 19, 26, 14, 41, 16, 20, 10, 16, 32, 17, 20, 36, 25, 11, 12, 14, 13, 25, 15, 16, 33, 19, 21, 20, 34, 35, 22, 23, 37, 24, 38, 24, 39, 40, 27, 28, 29, 42, 30, 43, 31, 44, 31, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -13172, 10, -4 }, { -12819, 10, -4 }, { 25348, 10, -4 }, { -15402, 10, -4 }, { -39862, 10, -4 }, { 15548, 10, -4 }, { -33008, 10, -4 }, { 17438, 10, -4 }, { -33306, 10, -4 }, { -26389, 10, -4 }, { -20745, 10, -4 }, { -24549, 10, -4 }, { -17464, 10, -4 }, { -2137, 10, -3 }, { -27766, 10, -4 }, { -3409, 10, -3 }, { 26292, 10, -4 }, { 3416, 10, -4 }, { 3008, 10, -3 }, { 12767, 10, -4 }, { 31252, 10, -4 }, { 38829, 10, -4 }, { 40002, 10, -4 }, { 4379, 10, -3 }, { -29386, 10, -4 }, { 18083, 10, -4 }, { 822, 10, -3 }, { 20624, 10, -4 }, { 897, 10, -4 }, { 13302, 10, -4 }, { 3439, 10, -4 }, { -37094, 10, -4 }, { -28603, 10, -4 }, { 7556, 10, -4 }, { 222, 10, -3 }, { 14232, 10, -4 }, { 28807, 10, -4 }, { 41974, 10, -4 }, { 43872, 10, -4 }, { 5062, 10, -3 }, { -16683, 10, -4 }, { 593, 10, -3 }, { 28298, 10, -4 }, { -6762, 10, -4 }, { 15282, 10, -4 }, { -226, 10, -3 } }, y { { 20555, 10, -4 }, { 39099, 10, -4 }, { -8462, 10, -4 }, { -604, 10, -4 }, { -29532, 10, -4 }, { 38637, 10, -4 }, { -9125, 10, -4 }, { 17903, 10, -4 }, { 13711, 10, -4 }, { 2853, 10, -4 }, { 5259, 10, -4 }, { 13526, 10, -4 }, { 2387, 10, -3 }, { -4042, 10, -4 }, { -15659, 10, -4 }, { -18792, 10, -4 }, { 10705, 10, -4 }, { 3511, 10, -3 }, { -2334, 10, -4 }, { 30871, 10, -4 }, { 16789, 10, -4 }, { -9292, 10, -4 }, { 9831, 10, -4 }, { -3209, 10, -4 }, { 13629, 10, -4 }, { -20126, 10, -4 }, { -20878, 10, -4 }, { -31131, 10, -4 }, { -32635, 10, -4 }, { -42888, 10, -4 }, { -4364, 10, -3 }, { -10727, 10, -4 }, { -23215, 10, -4 }, { 44021, 10, -4 }, { 27385, 10, -4 }, { 12756, 10, -4 }, { 26815, 10, -4 }, { -19419, 10, -4 }, { 14554, 10, -4 }, { -8618, 10, -4 }, { -796, 10, -3 }, { -12413, 10, -4 }, { -306, 10, -2 }, { -33256, 10, -4 }, { -51458, 10, -4 }, { -52796, 10, -4 } }, z { { -13893, 10, -4 }, { 9898, 10, -4 }, { 13768, 10, -4 }, { -35972, 10, -4 }, { -7056, 10, -4 }, { -3146, 10, -4 }, { 1234, 10, -4 }, { 7738, 10, -4 }, { 32504, 10, -4 }, { -1056, 10, -4 }, { -13413, 10, -4 }, { 8103, 10, -4 }, { 2376, 10, -4 }, { -24092, 10, -4 }, { -21936, 10, -4 }, { -8664, 10, -4 }, { -639, 10, -4 }, { 1708, 10, -3 }, { 2549, 10, -4 }, { 5959, 10, -4 }, { -12169, 10, -4 }, { -5795, 10, -4 }, { -20512, 10, -4 }, { -17327, 10, -4 }, { 21581, 10, -4 }, { 1213, 10, -3 }, { 2295, 10, -4 }, { 20314, 10, -4 }, { 646, 10, -4 }, { 18665, 10, -4 }, { 883, 10, -3 }, { 10387, 10, -4 }, { -29674, 10, -4 }, { 21892, 10, -4 }, { 24729, 10, -4 }, { 15908, 10, -4 }, { -15362, 10, -4 }, { -3411, 10, -4 }, { -29496, 10, -4 }, { -23812, 10, -4 }, { -4221, 10, -3 }, { -4115, 10, -4 }, { 27987, 10, -4 }, { -7017, 10, -4 }, { 25036, 10, -4 }, { 7541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342874F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835685, 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 { 55893, 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 { "10721379 63 16689287574860927519", "11513181 2 15818207420206260044", "12156800 1 11216790423665100723", "12539773 59 17629455542029174059", "12788726 201 18056746647156828349", "13402501 40 16247986693934804403", "14114206 34 18412822490989569524", "14856354 85 16385383213072638770", "19311894 1 18199479778902006486", "19319366 153 18265071162152235736", "20764821 26 17832711545013111224", "20775438 99 17407940546133044870", "238 59 18041264552273674332", "238918 7 16178472278923795154", "2818148 4 18269846328050591038", "35225 105 17194096422377196161", "469060 322 16373552931813418034", "86090 222 17468465367339742315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60724, 10, -2 }, { 685, 10, -2 }, { 581, 10, -2 }, { 276, 10, -2 }, { 214, 10, -2 }, { 166, 10, -2 }, { 6, 10, -1 }, { 6, 10, -1 }, { 8, 10, -1 }, { 64, 10, -2 }, { -219, 10, -2 }, { -137, 10, -2 }, { 33, 10, -2 }, { -377, 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 { 1307234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3328, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 163, 92, 76, 52, 189, 130, 151, 43, 93, 87, 135, 157, 167, 108, 98, 34, 19, 63, 156, 51, 141, 55, 17, 158, 145, 59, 78, 37, 82, 153, 57, 131, 28, 29, 194, 185, 5, 73, 109, 178, 10, 60, 187, 18, 56, 84, 174, 1, 186, 30, 107, 7, 124, 177, 104, 58, 136, 149, 14, 12, 152, 22, 138, 117, 23, 69, 31, 191, 2, 54, 127, 15, 176, 192, 64, 91, 162, 6, 125, 95, 179, 169, 79, 77, 171, 99, 25, 71, 42, 62, 101, 183, 75, 20, 128, 137, 40, 90, 129, 38, 4, 68, 97, 26, 89, 144, 100, 188, 126, 72, 175, 46, 170, 11, 105, 190, 154, 49, 53, 111, 9, 173, 184, 27, 85, 146, 155, 83, 47, 147, 44, 116, 48, 172, 110, 81, 16, 50, 67, 148, 142, 143, 118, 150, 102, 70, 120, 66, 45, 198, 39, 180, 33, 165, 21, 61, 80, 196, 86, 41, 121, 24, 74, 113, 181, 88, 166, 133, 119, 35, 103, 106, 114, 193, 197, 122, 195, 140, 134, 36, 65, 160, 94, 139, 161, 168, 32, 96, 112, 8, 123, 164, 13, 199, 115, 132, 159, 182 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.08", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 -0.14", "16 0.62", "17 0.12", "18 0.29", "19 0.08", "2 -0.29", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.17", "30 -0.15", "31 -0.15", "32 0.37", "33 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.45", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.56" } }, { 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 { 7, 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 { "11", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 17 19 21 22 23 24 rings", "6 26 27 28 29 30 31 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 31, 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 27 } } }