PC-Compounds ::= { { id { id cid 56981261 }, 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 }, element { o, o, 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, c, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 8, 10, 5, 8, 10, 7, 8, 33, 6, 29, 30, 11, 12, 9, 31, 32, 13, 14, 17, 15, 34, 16, 35, 20, 36, 21, 37, 18, 39, 18, 40, 19, 38, 41, 22, 42, 23, 43, 23, 44, 24, 25, 45, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 38, right 19, rtop 22, rbottom 42, parity any, type planar } }, 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 }, conformers { { x { { 16969, 10, -4 }, { 1692, 10, -3 }, { 19178, 10, -4 }, { 4876, 10, -4 }, { 32697, 10, -4 }, { 43289, 10, -4 }, { -1538, 10, -4 }, { 13931, 10, -4 }, { -16489, 10, -4 }, { 11852, 10, -4 }, { 48053, 10, -4 }, { 48367, 10, -4 }, { -24023, 10, -4 }, { -22846, 10, -4 }, { 57896, 10, -4 }, { 58209, 10, -4 }, { -302, 10, -3 }, { 62973, 10, -4 }, { -10908, 10, -4 }, { -37914, 10, -4 }, { -36736, 10, -4 }, { -25636, 10, -4 }, { -44271, 10, -4 }, { -32369, 10, -4 }, { -32843, 10, -4 }, { -46313, 10, -4 }, { -46785, 10, -4 }, { -5352, 10, -3 }, { 33632, 10, -4 }, { 3415, 10, -3 }, { 1405, 10, -4 }, { 2193, 10, -4 }, { 3761, 10, -4 }, { 44253, 10, -4 }, { 44762, 10, -4 }, { -19187, 10, -4 }, { -17079, 10, -4 }, { -681, 10, -3 }, { 61617, 10, -4 }, { 62167, 10, -4 }, { 7064, 10, -3 }, { -6496, 10, -4 }, { -43779, 10, -4 }, { -41686, 10, -4 }, { -55084, 10, -4 }, { -27191, 10, -4 }, { -27762, 10, -4 }, { -51562, 10, -4 }, { -52399, 10, -4 }, { -64376, 10, -4 } }, y { { -20028, 10, -4 }, { 24699, 10, -4 }, { 2634, 10, -4 }, { -12079, 10, -4 }, { 3364, 10, -4 }, { 2475, 10, -4 }, { -24691, 10, -4 }, { -10601, 10, -4 }, { -23751, 10, -4 }, { 14188, 10, -4 }, { 14084, 10, -4 }, { -9961, 10, -4 }, { -20326, 10, -4 }, { -26305, 10, -4 }, { 13255, 10, -4 }, { -10789, 10, -4 }, { 13187, 10, -4 }, { 819, 10, -4 }, { 20237, 10, -4 }, { -19455, 10, -4 }, { -25434, 10, -4 }, { 19814, 10, -4 }, { -22009, 10, -4 }, { 15262, 10, -4 }, { 23967, 10, -4 }, { 14862, 10, -4 }, { 23568, 10, -4 }, { 19016, 10, -4 }, { 12903, 10, -4 }, { -4539, 10, -4 }, { -27504, 10, -4 }, { -32629, 10, -4 }, { -4587, 10, -4 }, { 2385, 10, -3 }, { -19085, 10, -4 }, { -18278, 10, -4 }, { -28953, 10, -4 }, { 6447, 10, -4 }, { 22294, 10, -4 }, { -20472, 10, -4 }, { 173, 10, -4 }, { 26596, 10, -4 }, { -16761, 10, -4 }, { -274, 10, -2 }, { -21307, 10, -4 }, { 12104, 10, -4 }, { 27527, 10, -4 }, { 11344, 10, -4 }, { 26793, 10, -4 }, { 18703, 10, -4 } }, z { { -15513, 10, -4 }, { -2008, 10, -4 }, { -9648, 10, -4 }, { 2329, 10, -4 }, { -15315, 10, -4 }, { -4712, 10, -4 }, { 5234, 10, -4 }, { -8137, 10, -4 }, { 4245, 10, -4 }, { -5941, 10, -4 }, { 1382, 10, -4 }, { -956, 10, -4 }, { 15473, 10, -4 }, { -7904, 10, -4 }, { 11232, 10, -4 }, { 8893, 10, -4 }, { -7224, 10, -4 }, { 14986, 10, -4 }, { 1023, 10, -4 }, { 14553, 10, -4 }, { -8826, 10, -4 }, { 877, 10, -4 }, { 2403, 10, -4 }, { -10459, 10, -4 }, { 12073, 10, -4 }, { -10598, 10, -4 }, { 11934, 10, -4 }, { 599, 10, -4 }, { -20656, 10, -4 }, { -22771, 10, -4 }, { 15415, 10, -4 }, { -1334, 10, -4 }, { 908, 10, -3 }, { -1481, 10, -4 }, { -5628, 10, -4 }, { 24988, 10, -4 }, { -16727, 10, -4 }, { -14817, 10, -4 }, { 15966, 10, -4 }, { 11816, 10, -4 }, { 22652, 10, -4 }, { 8664, 10, -4 }, { 23288, 10, -4 }, { -18291, 10, -4 }, { 1678, 10, -4 }, { -19465, 10, -4 }, { 21002, 10, -4 }, { -19431, 10, -4 }, { 20654, 10, -4 }, { 491, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0365770D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795602, 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 { 30447, 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 { "11578080 2 17917999338771299970", "12107698 1 18338231695418145695", "12422481 6 18336276673211880802", "12838862 33 18337378367558950629", "13140716 1 18409453617184273468", "14251764 38 18341612680556799720", "14466204 15 18407757045151633218", "18603816 31 15574713595361870552", "21033648 29 17845639444140335458", "21236236 1 18409445907712124150", "22182313 1 18128840606319004398", "23559900 14 18268729246502372438", "25147074 1 18041853912598541612", "3052486 1 18334294288164579320", "3383291 50 18411421735299504131", "392239 28 18343026605138723385", "4340502 62 18339366244977691733", "460360 51 18115317790234345316", "469060 322 17168150061639804887", "5104073 3 18337657695093971624", "5171179 24 17843950675447009441", "56638632 10 16626288904168828896", "9981440 41 18334017177249954827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55453, 10, -2 }, { 138, 10, -1 }, { 375, 10, -2 }, { 144, 10, -2 }, { 1467, 10, -2 }, { 88, 10, -2 }, { -12, 10, -2 }, { -319, 10, -2 }, { -418, 10, -2 }, { -517, 10, -2 }, { -38, 10, -2 }, { 5, 10, -2 }, { 16, 10, -2 }, { 9, 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 { 1185066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 79, 17, 68, 91, 141, 84, 116, 177, 71, 182, 35, 73, 59, 165, 9, 99, 106, 183, 153, 194, 196, 174, 72, 145, 109, 163, 125, 175, 49, 42, 117, 127, 53, 95, 152, 97, 44, 36, 192, 186, 63, 108, 85, 88, 5, 154, 78, 178, 60, 56, 39, 160, 20, 169, 136, 189, 180, 188, 139, 124, 167, 92, 137, 86, 132, 195, 37, 133, 113, 82, 118, 13, 130, 74, 105, 126, 54, 69, 89, 6, 76, 122, 176, 67, 191, 111, 131, 190, 107, 197, 52, 61, 166, 179, 184, 3, 142, 119, 26, 38, 140, 94, 172, 40, 83, 81, 164, 187, 147, 150, 2, 33, 148, 15, 156, 158, 110, 19, 23, 46, 62, 144, 12, 75, 146, 185, 135, 32, 80, 120, 51, 47, 157, 121, 128, 66, 25, 98, 115, 16, 129, 43, 199, 30, 123, 198, 7, 27, 93, 112, 57, 168, 22, 170, 173, 193, 10, 100, 104, 4, 171, 114, 87, 34, 159, 155, 55, 96, 149, 21, 48, 102, 50, 65, 151, 11, 143, 58, 101, 181, 14, 161, 70, 24, 41, 28, 64, 77, 162, 45, 134, 90, 103, 29, 31, 8, 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 { "46", "1 -0.57", "10 0.62", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.03", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.42", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.44", "50 0.15", "6 -0.14", "7 0.44", "8 0.69", "9 -0.14" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "6 22 24 25 26 27 28 rings", "6 6 11 12 15 16 18 rings", "6 9 13 14 20 21 23 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }