PC-Compound ::= { id { id cid 130881 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, o, o, n, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 38, 39, 40, 40, 40 }, aid2 { 13, 54, 23, 31, 23, 34, 41, 38, 41, 41, 15, 16, 17, 14, 16, 11, 37, 12, 37, 12, 71, 14, 19, 20, 15, 23, 18, 21, 42, 43, 22, 44, 45, 46, 47, 48, 49, 50, 51, 24, 25, 26, 52, 53, 28, 55, 29, 56, 57, 58, 59, 28, 29, 30, 60, 61, 32, 33, 34, 62, 63, 35, 37, 36, 64, 38, 39, 65, 39, 66, 40, 67, 68, 69, 70 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 50711, 10, -4 }, { 21691, 10, -4 }, { 28582, 10, -4 }, { 26233, 10, -4 }, { 4934, 10, -4 }, { 23489, 10, -4 }, { 18542, 10, -4 }, { 30823, 10, -4 }, { -37008, 10, -4 }, { -25248, 10, -4 }, { -25543, 10, -4 }, { -18246, 10, -4 }, { 43348, 10, -4 }, { 33804, 10, -4 }, { 26104, 10, -4 }, { 21619, 10, -4 }, { 9316, 10, -4 }, { 15716, 10, -4 }, { 36855, 10, -4 }, { 54678, 10, -4 }, { -4556, 10, -4 }, { 26246, 10, -4 }, { 25717, 10, -4 }, { -8443, 10, -4 }, { -13529, 10, -4 }, { 36741, 10, -4 }, { -30277, 10, -4 }, { -21303, 10, -4 }, { -26389, 10, -4 }, { -43619, 10, -4 }, { 20923, 10, -4 }, { -46521, 10, -4 }, { -53707, 10, -4 }, { 16467, 10, -4 }, { -59511, 10, -4 }, { -66697, 10, -4 }, { -36389, 10, -4 }, { 4426, 10, -4 }, { -696, 10, -2 }, { -8964, 10, -4 }, { 18588, 10, -4 }, { 94, 10, -2 }, { 1295, 10, -3 }, { 10388, 10, -4 }, { 8365, 10, -4 }, { 29746, 10, -4 }, { 31468, 10, -4 }, { 44377, 10, -4 }, { 61951, 10, -4 }, { 60231, 10, -4 }, { 50646, 10, -4 }, { 21144, 10, -4 }, { 31198, 10, -4 }, { 5666, 10, -3 }, { -1646, 10, -4 }, { -10776, 10, -4 }, { 42816, 10, -4 }, { 43509, 10, -4 }, { 32083, 10, -4 }, { -24218, 10, -4 }, { -3327, 10, -3 }, { 30758, 10, -4 }, { 13908, 10, -4 }, { -51642, 10, -4 }, { -61984, 10, -4 }, { -74552, 10, -4 }, { -79714, 10, -4 }, { -14295, 10, -4 }, { -8281, 10, -4 }, { -14912, 10, -4 }, { -22557, 10, -4 } }, y { { 6142, 10, -4 }, { 11952, 10, -4 }, { -679, 10, -4 }, { 42961, 10, -4 }, { 51313, 10, -4 }, { 6186, 10, -3 }, { -2212, 10, -3 }, { -23328, 10, -4 }, { -239, 10, -3 }, { 9803, 10, -4 }, { 2622, 10, -4 }, { 9911, 10, -4 }, { -1817, 10, -4 }, { -11269, 10, -4 }, { -10752, 10, -4 }, { -29484, 10, -4 }, { -25087, 10, -4 }, { -42787, 10, -4 }, { 8874, 10, -4 }, { -8815, 10, -4 }, { -20213, 10, -4 }, { -53239, 10, -4 }, { 263, 10, -4 }, { -7325, 10, -4 }, { -28588, 10, -4 }, { -55562, 10, -4 }, { -11191, 10, -4 }, { -2815, 10, -4 }, { -24077, 10, -4 }, { -6518, 10, -4 }, { 23387, 10, -4 }, { -14, 10, -4 }, { -8654, 10, -4 }, { 35209, 10, -4 }, { 4352, 10, -4 }, { -4289, 10, -4 }, { 2378, 10, -4 }, { 39931, 10, -4 }, { 2214, 10, -4 }, { 3511, 10, -3 }, { 52731, 10, -4 }, { -35817, 10, -4 }, { -20448, 10, -4 }, { -46916, 10, -4 }, { -41845, 10, -4 }, { 15097, 10, -4 }, { 4101, 10, -4 }, { 1566, 10, -3 }, { -1573, 10, -4 }, { -15746, 10, -4 }, { -14489, 10, -4 }, { -62705, 10, -4 }, { -50119, 10, -4 }, { 12172, 10, -4 }, { -719, 10, -4 }, { -387, 10, -2 }, { -46631, 10, -4 }, { -63608, 10, -4 }, { -58487, 10, -4 }, { 7224, 10, -4 }, { -30745, 10, -4 }, { 25374, 10, -4 }, { 21397, 10, -4 }, { -13704, 10, -4 }, { 9473, 10, -4 }, { -5951, 10, -4 }, { 562, 10, -3 }, { 42954, 10, -4 }, { 26371, 10, -4 }, { 32362, 10, -4 }, { 986, 10, -4 } }, z { { 1776, 10, -4 }, { -9289, 10, -4 }, { -27146, 10, -4 }, { -4005, 10, -4 }, { 291, 10, -4 }, { 8702, 10, -4 }, { -7012, 10, -4 }, { 11452, 10, -4 }, { 2891, 10, -3 }, { 13882, 10, -4 }, { 33717, 10, -4 }, { 25159, 10, -4 }, { 11589, 10, -4 }, { 5757, 10, -4 }, { -5624, 10, -4 }, { 3433, 10, -4 }, { -17703, 10, -4 }, { 5961, 10, -4 }, { 20919, 10, -4 }, { 19665, 10, -4 }, { -14497, 10, -4 }, { 10153, 10, -4 }, { -15256, 10, -4 }, { -18155, 10, -4 }, { -7871, 10, -4 }, { -6, 10, -2 }, { -8563, 10, -4 }, { -15188, 10, -4 }, { -4905, 10, -4 }, { -5494, 10, -4 }, { -17693, 10, -4 }, { 6498, 10, -4 }, { -14888, 10, -4 }, { -9932, 10, -4 }, { 9099, 10, -4 }, { -12288, 10, -4 }, { 1645, 10, -3 }, { -7503, 10, -4 }, { -295, 10, -4 }, { -11665, 10, -4 }, { 2159, 10, -4 }, { -19844, 10, -4 }, { -26934, 10, -4 }, { -2625, 10, -4 }, { 14046, 10, -4 }, { 15389, 10, -4 }, { 29177, 10, -4 }, { 251, 10, -2 }, { 23512, 10, -4 }, { 13231, 10, -4 }, { 28123, 10, -4 }, { 12291, 10, -4 }, { 19427, 10, -4 }, { 6553, 10, -4 }, { -23447, 10, -4 }, { -5064, 10, -4 }, { -2358, 10, -4 }, { 2452, 10, -4 }, { -10065, 10, -4 }, { -1817, 10, -3 }, { 241, 10, -4 }, { -22123, 10, -4 }, { -25881, 10, -4 }, { -24298, 10, -4 }, { 1837, 10, -3 }, { -19602, 10, -4 }, { 1723, 10, -4 }, { -17128, 10, -4 }, { -18192, 10, -4 }, { -2903, 10, -4 }, { 43273, 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 "0001FF4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 913752, 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 { 60897, 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 { "12156800 1 15890456805766119137", "13965767 371 17914066295594896258", "15200665 1 16890344403684798236", "16112460 7 18269837678456208544", "16993438 75 17329430545468931314", "21133410 62 17973461076129923505", "469060 322 18339910554683033611", "9961470 85 17909257332684103344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77866, 10, -2 }, { 1198, 10, -2 }, { 75, 10, -1 }, { 243, 10, -2 }, { 1577, 10, -2 }, { 683, 10, -2 }, { -12, 10, -1 }, { -431, 10, -2 }, { -328, 10, -2 }, { -1117, 10, -2 }, { 16, 10, -2 }, { 63, 10, -2 }, { 16, 10, -2 }, { -134, 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 { 1699531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4282, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 79, 13, 62, 47, 40, 73, 95, 64, 18, 20, 14, 69, 93, 39, 6, 58, 86, 56, 52, 22, 48, 30, 77, 68, 65, 42, 8, 4, 43, 83, 35, 67, 27, 23, 7, 11, 16, 76, 74, 84, 31, 91, 49, 60, 75, 45, 17, 72, 24, 87, 32, 38, 3, 15, 19, 55, 50, 54, 26, 71, 61, 2, 5, 34, 59, 63, 53, 41, 25, 90, 46, 12, 92, 88, 70, 51, 9, 94, 66, 37, 33, 10, 82, 28, 85, 44, 21, 81, 29, 57, 36, 89, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.68", "10 -0.23", "11 0.57", "12 -0.42", "13 0.46", "14 0.05", "15 -0.24", "16 0.01", "17 0.4", "18 0.18", "2 -0.43", "21 -0.14", "23 0.81", "24 -0.15", "25 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "31 0.42", "32 0.05", "33 -0.15", "34 -0.06", "35 -0.15", "36 -0.15", "37 0.46", "38 -0.06", "39 -0.15", "4 -0.23", "40 0.14", "41 0.87", "5 -0.23", "54 0.4", "55 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.05", "71 0.27", "8 -0.57", "9 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 26 hydrophobe", "1 3 acceptor", "3 13 19 20 hydrophobe", "3 7 8 16 cation", "3 9 10 37 cation", "5 4 5 34 38 41 rings", "5 7 8 14 15 16 rings", "5 9 10 11 12 37 rings", "6 21 24 25 27 28 29 rings", "6 30 32 33 35 36 39 rings" } } }, count { heavy-atom 41, 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 6 } }