PC-Compounds ::= { { id { id cid 53092279 }, 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 }, element { 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, c, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 18, 18, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 17, 26, 10, 11, 22, 24, 19, 20, 17, 19, 23, 9, 20, 37, 12, 17, 10, 14, 15, 12, 32, 33, 18, 14, 16, 21, 34, 16, 35, 36, 19, 38, 22, 39, 40, 41, 42, 43, 26, 44, 25, 27, 28, 29, 45, 30, 46, 31, 47, 48, 49, 50, 31, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -29112, 10, -4 }, { 15592, 10, -4 }, { 1408, 10, -4 }, { -34611, 10, -4 }, { 30799, 10, -4 }, { -30621, 10, -4 }, { 20187, 10, -4 }, { -8323, 10, -4 }, { 30742, 10, -4 }, { 28351, 10, -4 }, { 10762, 10, -4 }, { -4115, 10, -4 }, { 54419, 10, -4 }, { 43776, 10, -4 }, { 38993, 10, -4 }, { 52027, 10, -4 }, { -21098, 10, -4 }, { -12317, 10, -4 }, { -27037, 10, -4 }, { 20787, 10, -4 }, { 68361, 10, -4 }, { 7104, 10, -4 }, { -4358, 10, -3 }, { -12301, 10, -4 }, { -18545, 10, -4 }, { -44661, 10, -4 }, { -19982, 10, -4 }, { -32467, 10, -4 }, { -10485, 10, -4 }, { -33906, 10, -4 }, { -40148, 10, -4 }, { 13478, 10, -4 }, { 15359, 10, -4 }, { 46354, 10, -4 }, { 37298, 10, -4 }, { 60224, 10, -4 }, { 10957, 10, -4 }, { -8654, 10, -4 }, { 75225, 10, -4 }, { 68792, 10, -4 }, { 71961, 10, -4 }, { 8202, 10, -4 }, { 1278, 10, -4 }, { -51803, 10, -4 }, { -53936, 10, -4 }, { -1554, 10, -3 }, { -37489, 10, -4 }, { -16822, 10, -4 }, { -4112, 10, -4 }, { -4192, 10, -4 }, { -39892, 10, -4 }, { -50989, 10, -4 } }, y { { -1624, 10, -4 }, { -1577, 10, -3 }, { 2983, 10, -3 }, { -42659, 10, -4 }, { 28741, 10, -4 }, { -23228, 10, -4 }, { 9728, 10, -4 }, { -15408, 10, -4 }, { 913, 10, -4 }, { -11707, 10, -4 }, { -27319, 10, -4 }, { -26291, 10, -4 }, { -3851, 10, -4 }, { 4841, 10, -4 }, { -20401, 10, -4 }, { -16473, 10, -4 }, { -14461, 10, -4 }, { -35508, 10, -4 }, { -34318, 10, -4 }, { 22654, 10, -4 }, { 338, 10, -4 }, { 29022, 10, -4 }, { -19804, 10, -4 }, { 29275, 10, -4 }, { 23909, 10, -4 }, { -8661, 10, -4 }, { 34164, 10, -4 }, { 23432, 10, -4 }, { 1863, 10, -3 }, { 33687, 10, -4 }, { 2832, 10, -3 }, { -36128, 10, -4 }, { -28437, 10, -4 }, { 14459, 10, -4 }, { -30228, 10, -4 }, { -23335, 10, -4 }, { 6219, 10, -4 }, { -4394, 10, -3 }, { -8196, 10, -4 }, { 4978, 10, -4 }, { 751, 10, -3 }, { 39076, 10, -4 }, { 22727, 10, -4 }, { -2594, 10, -3 }, { -4345, 10, -4 }, { 38671, 10, -4 }, { 19276, 10, -4 }, { 14817, 10, -4 }, { 10381, 10, -4 }, { 26546, 10, -4 }, { 3754, 10, -3 }, { 27948, 10, -4 } }, z { { 18166, 10, -4 }, { -8036, 10, -4 }, { -3547, 10, -4 }, { -8082, 10, -4 }, { 11911, 10, -4 }, { 424, 10, -3 }, { 2907, 10, -4 }, { 768, 10, -3 }, { 467, 10, -4 }, { -4971, 10, -4 }, { -1444, 10, -4 }, { 302, 10, -4 }, { 1108, 10, -4 }, { 3507, 10, -4 }, { -7369, 10, -4 }, { -4329, 10, -4 }, { 9236, 10, -4 }, { -5083, 10, -4 }, { -3227, 10, -4 }, { 8258, 10, -4 }, { 4348, 10, -4 }, { 9354, 10, -4 }, { 7418, 10, -4 }, { -4391, 10, -4 }, { -15651, 10, -4 }, { 14741, 10, -4 }, { 6176, 10, -4 }, { -16344, 10, -4 }, { -27056, 10, -4 }, { 5485, 10, -4 }, { -5775, 10, -4 }, { -7385, 10, -4 }, { 8473, 10, -4 }, { 7708, 10, -4 }, { -11684, 10, -4 }, { -6282, 10, -4 }, { 426, 10, -4 }, { -10827, 10, -4 }, { 4478, 10, -4 }, { 14261, 10, -4 }, { -3097, 10, -4 }, { 13566, 10, -4 }, { 16211, 10, -4 }, { 403, 10, -3 }, { 18217, 10, -4 }, { 15001, 10, -4 }, { -2504, 10, -3 }, { -35134, 10, -4 }, { -23693, 10, -4 }, { -31256, 10, -4 }, { 13687, 10, -4 }, { -6312, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A1FB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976639, 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 { 4576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10290309 65 18270126712797094838", "108634 29 18197784293496312974", "11014199 57 18122913297852501938", "11135609 187 18048587132823861821", "12156800 1 17975090419344499491", "12422481 6 18190489150274561809", "13402501 40 18337394829419367065", "16993438 75 18336266738941806739", "20764821 26 18338237055057081697", "22113638 7 16899890384958972365", "25019877 29 17632312172524337127", "25265897 201 17270925824177003567", "3052486 1 18187651263080313058", "35225 105 17825077399326003301", "437795 51 18191013505815599205", "4409770 3 18336823091957472934", "469060 322 16733274464820781975", "5080951 261 18042382700165857736", "508706 21 18409162195120827327", "7237137 82 18262252062105329196" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 1084, 10, -2 }, { 589, 10, -2 }, { 152, 10, -2 }, { 1498, 10, -2 }, { 106, 10, -2 }, { 51, 10, -2 }, { 94, 10, -2 }, { -145, 10, -2 }, { -65, 10, -1 }, { 7, 10, -1 }, { -135, 10, -2 }, { -79, 10, -2 }, { 192, 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 { 129881, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3338, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 17, 87, 65, 69, 14, 53, 78, 68, 85, 23, 8, 32, 3, 57, 39, 79, 71, 42, 59, 75, 61, 102, 73, 72, 63, 50, 19, 62, 13, 97, 91, 6, 96, 41, 80, 101, 33, 26, 11, 92, 51, 100, 105, 46, 81, 31, 44, 37, 90, 98, 18, 86, 28, 36, 104, 74, 64, 77, 20, 88, 94, 103, 9, 16, 25, 2, 27, 24, 30, 10, 93, 55, 70, 84, 76, 38, 56, 67, 49, 12, 52, 82, 89, 95, 48, 29, 5, 35, 83, 45, 21, 43, 22, 4, 66, 54, 47, 99, 106, 34, 40, 7, 58, 15 } } } } }, 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 -0.24", "10 0.08", "11 0.42", "12 0.03", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.65", "18 -0.14", "19 0.62", "2 -0.36", "20 0.57", "21 0.14", "22 0.34", "23 -0.04", "24 0.08", "25 -0.14", "26 -0.05", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.36", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "6 -0.23", "7 -0.55", "8 -0.62", "9 0.12" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 6 17 23 26 rings", "6 24 25 27 28 30 31 rings", "6 6 8 12 17 18 19 rings", "6 9 10 13 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 3 } } }