PC-Compounds ::= { { id { id cid 16746083 }, 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 }, element { cl, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 23, 11, 41, 9, 12, 30, 12, 13, 15, 17, 34, 12, 19, 14, 22, 15, 22, 10, 26, 27, 11, 28, 29, 31, 32, 14, 18, 16, 16, 33, 20, 21, 19, 35, 36, 23, 37, 24, 38, 40, 25, 25, 39, 42 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 20449, 10, -4 }, { -21902, 10, -4 }, { -33449, 10, -4 }, { -1955, 10, -3 }, { 29909, 10, -4 }, { -43006, 10, -4 }, { -4738, 10, -4 }, { 19317, 10, -4 }, { -22637, 10, -4 }, { -27519, 10, -4 }, { -16447, 10, -4 }, { -31935, 10, -4 }, { -18437, 10, -4 }, { -5175, 10, -4 }, { 18141, 10, -4 }, { 6044, 10, -4 }, { 32767, 10, -4 }, { -29002, 10, -4 }, { -41174, 10, -4 }, { 25994, 10, -4 }, { 4235, 10, -3 }, { 7648, 10, -4 }, { 28804, 10, -4 }, { 45161, 10, -4 }, { 38388, 10, -4 }, { -1835, 10, -3 }, { -14692, 10, -4 }, { -32003, 10, -4 }, { -35634, 10, -4 }, { -42759, 10, -4 }, { -12277, 10, -4 }, { -8416, 10, -4 }, { 5327, 10, -4 }, { 38239, 10, -4 }, { -28101, 10, -4 }, { -50055, 10, -4 }, { 18677, 10, -4 }, { 47681, 10, -4 }, { 5262, 10, -3 }, { 8294, 10, -4 }, { -14649, 10, -4 }, { 40679, 10, -4 } }, y { { 31378, 10, -4 }, { 5952, 10, -3 }, { 12749, 10, -4 }, { -5793, 10, -4 }, { -15893, 10, -4 }, { -8194, 10, -4 }, { -36641, 10, -4 }, { -35294, 10, -4 }, { 21906, 10, -4 }, { 36341, 10, -4 }, { 4641, 10, -3 }, { -1019, 10, -4 }, { -19226, 10, -4 }, { -24383, 10, -4 }, { -23078, 10, -4 }, { -17061, 10, -4 }, { -2156, 10, -4 }, { -27691, 10, -4 }, { -21555, 10, -4 }, { 6741, 10, -4 }, { 2593, 10, -4 }, { -41425, 10, -4 }, { 20391, 10, -4 }, { 16242, 10, -4 }, { 2514, 10, -3 }, { 19729, 10, -4 }, { 20639, 10, -4 }, { 38601, 10, -4 }, { 37716, 10, -4 }, { 16383, 10, -4 }, { 44849, 10, -4 }, { 456, 10, -2 }, { -7397, 10, -4 }, { -21706, 10, -4 }, { -38469, 10, -4 }, { -27386, 10, -4 }, { 3171, 10, -4 }, { -4247, 10, -4 }, { 1994, 10, -3 }, { -51251, 10, -4 }, { 65719, 10, -4 }, { 35749, 10, -4 } }, z { { -15081, 10, -4 }, { -2497, 10, -4 }, { 2223, 10, -4 }, { 445, 10, -4 }, { 2325, 10, -4 }, { 5418, 10, -4 }, { -7041, 10, -4 }, { -6525, 10, -4 }, { -539, 10, -4 }, { -26, 10, -3 }, { -3146, 10, -4 }, { 2719, 10, -4 }, { 1001, 10, -4 }, { -1421, 10, -4 }, { -92, 10, -3 }, { 1886, 10, -4 }, { 2918, 10, -4 }, { 3675, 10, -4 }, { 5821, 10, -4 }, { -5419, 10, -4 }, { 1187, 10, -3 }, { -9287, 10, -4 }, { -4803, 10, -4 }, { 12487, 10, -4 }, { 4151, 10, -4 }, { -10396, 10, -4 }, { 6917, 10, -4 }, { 9506, 10, -4 }, { -7528, 10, -4 }, { 3915, 10, -4 }, { -13144, 10, -4 }, { 4247, 10, -4 }, { 6731, 10, -4 }, { 2048, 10, -4 }, { 4209, 10, -4 }, { 8014, 10, -4 }, { -12627, 10, -4 }, { 18425, 10, -4 }, { 19462, 10, -4 }, { -13796, 10, -4 }, { -4372, 10, -4 }, { 4743, 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 "00FF866300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 796399, 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 { 55957, 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 { "10439779 11 17906157465575163626", "10670039 82 18264219169895787156", "114674 6 17185020675561033156", "12038231 1 17473264271279119165", "12769317 202 16459389125040875325", "12978246 48 18337107994212642840", "13122387 1 18410014290820650732", "14117953 113 18339081609094708933", "14178342 30 18335977589143829188", "14466204 15 18266456495649202738", "15322535 138 18266167345022517608", "15403338 16 17314481860192455163", "15961568 22 18267869573663093382", "17093844 170 17474381379825360736", "19930381 70 18193279817584707401", "20567600 299 17838044914857252564", "20621476 13 17618782457624486740", "20715895 44 18335127666887309901", "20764821 26 16680630200001783273", "20771845 165 18199202848654251214", "21796203 349 17539445379362206857", "21860390 5 17408798822163121903", "22113638 7 17978228597144422765", "23559900 14 18268993089990479651", "469060 322 18195545898191098059", "474144 1 17534914287780828980", "6287921 2 18339657662824674759", "6443956 14 17114103266506972708", "653340 110 18411693288305811560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4806, 10, -1 }, { 841, 10, -2 }, { 737, 10, -2 }, { 97, 10, -2 }, { 254, 10, -2 }, { 928, 10, -2 }, { -6, 10, -2 }, { 4, 10, -1 }, { 279, 10, -2 }, { -281, 10, -2 }, { -21, 10, -1 }, { 8, 10, -1 }, { -4, 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 { 1020797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2667, 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 { 4, 28, 79, 122, 9, 36, 137, 83, 26, 38, 119, 76, 6, 50, 60, 97, 155, 128, 90, 16, 85, 18, 100, 57, 157, 24, 156, 147, 96, 139, 14, 44, 129, 33, 69, 132, 29, 86, 20, 13, 70, 19, 59, 146, 120, 145, 32, 34, 56, 73, 158, 54, 66, 62, 30, 117, 134, 23, 47, 159, 107, 42, 17, 149, 106, 55, 114, 12, 94, 103, 112, 81, 115, 22, 116, 8, 25, 140, 144, 131, 151, 77, 71, 99, 31, 48, 92, 104, 5, 21, 61, 135, 11, 123, 80, 111, 64, 27, 68, 2, 118, 58, 113, 89, 74, 53, 121, 35, 101, 105, 84, 87, 41, 63, 126, 142, 52, 49, 75, 72, 154, 45, 65, 15, 127, 39, 143, 37, 150, 141, 7, 88, 3, 43, 46, 133, 78, 109, 98, 138, 130, 51, 1, 93, 125, 148, 108, 136, 82, 102, 153, 95, 40, 124, 152, 67, 10, 91, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "11 0.28", "12 0.72", "13 0.31", "14 0.31", "15 0.41", "16 -0.15", "17 0.1", "18 -0.15", "19 0.16", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.47", "23 0.18", "24 -0.15", "25 -0.15", "3 -0.87", "30 0.4", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.4", "42 0.15", "5 -0.6", "6 -0.62", "7 -0.62", "8 -0.62", "9 0.37" } }, { 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 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 5 8 15 cation", "3 7 8 22 cation", "4 3 4 6 12 cation", "6 17 20 21 23 24 25 rings", "6 4 6 12 13 18 19 rings", "6 7 8 14 15 16 22 rings" } } }, count { heavy-atom 25, 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 9 } } }