PC-Compounds ::= { { id { id cid 44246371 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 15, 21, 26, 23, 27, 9, 12, 13, 10, 14, 18, 10, 12, 34, 15, 18, 41, 11, 28, 29, 11, 15, 30, 31, 16, 32, 33, 17, 35, 36, 20, 37, 38, 19, 39, 40, 21, 22, 42, 43, 44, 23, 24, 45, 25, 25, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 2541, 10, -4 }, { 47205, 10, -4 }, { -21986, 10, -4 }, { -4883, 10, -3 }, { 34292, 10, -4 }, { 7425, 10, -4 }, { 1214, 10, -3 }, { 25637, 10, -4 }, { 39928, 10, -4 }, { 16397, 10, -4 }, { 29739, 10, -4 }, { 21532, 10, -4 }, { 43648, 10, -4 }, { -6883, 10, -4 }, { 35163, 10, -4 }, { 40072, 10, -4 }, { -13033, 10, -4 }, { 1192, 10, -3 }, { -27611, 10, -4 }, { 4982, 10, -3 }, { -31434, 10, -4 }, { -37308, 10, -4 }, { -44955, 10, -4 }, { -50831, 10, -4 }, { -54654, 10, -4 }, { -17084, 10, -4 }, { -62848, 10, -4 }, { 44593, 10, -4 }, { 47804, 10, -4 }, { 16293, 10, -4 }, { 23404, 10, -4 }, { 44095, 10, -4 }, { 53781, 10, -4 }, { 2417, 10, -4 }, { -8056, 10, -4 }, { -12522, 10, -4 }, { 40167, 10, -4 }, { 3, 10, 0 }, { -7509, 10, -4 }, { -11984, 10, -4 }, { 29023, 10, -4 }, { 49716, 10, -4 }, { 60035, 10, -4 }, { 47104, 10, -4 }, { -34492, 10, -4 }, { -58375, 10, -4 }, { -65328, 10, -4 }, { -9025, 10, -4 }, { -25035, 10, -4 }, { -13179, 10, -4 }, { -64109, 10, -4 }, { -67948, 10, -4 }, { -67343, 10, -4 } }, y { { -45536, 10, -4 }, { -25356, 10, -4 }, { 14028, 10, -4 }, { 20177, 10, -4 }, { 15008, 10, -4 }, { -18285, 10, -4 }, { 58, 10, -2 }, { -33138, 10, -4 }, { 1912, 10, -4 }, { -7388, 10, -4 }, { -944, 10, -3 }, { 16896, 10, -4 }, { 25889, 10, -4 }, { -15073, 10, -4 }, { -23183, 10, -4 }, { 38082, 10, -4 }, { -9394, 10, -4 }, { -31543, 10, -4 }, { -5824, 10, -4 }, { 49515, 10, -4 }, { 5753, 10, -4 }, { -14257, 10, -4 }, { 8897, 10, -4 }, { -11113, 10, -4 }, { 465, 10, -4 }, { 24467, 10, -4 }, { 22642, 10, -4 }, { 238, 10, -3 }, { -448, 10, -4 }, { 25502, 10, -4 }, { 19315, 10, -4 }, { 28453, 10, -4 }, { 22786, 10, -4 }, { 7649, 10, -4 }, { -8313, 10, -4 }, { -23972, 10, -4 }, { 35442, 10, -4 }, { 41691, 10, -4 }, { -749, 10, -4 }, { -1686, 10, -3 }, { -42671, 10, -4 }, { 52657, 10, -4 }, { 46569, 10, -4 }, { 58147, 10, -4 }, { -23326, 10, -4 }, { -1769, 10, -3 }, { 2262, 10, -4 }, { 29613, 10, -4 }, { 31717, 10, -4 }, { 20604, 10, -4 }, { 32001, 10, -4 }, { 14836, 10, -4 }, { 2417, 10, -3 } }, z { { 1781, 10, -4 }, { -39, 10, -3 }, { 5869, 10, -4 }, { 8491, 10, -4 }, { -1944, 10, -4 }, { 3418, 10, -4 }, { 4951, 10, -4 }, { 665, 10, -4 }, { 1783, 10, -4 }, { 341, 10, -3 }, { 1988, 10, -4 }, { 5102, 10, -4 }, { 647, 10, -4 }, { 4972, 10, -4 }, { 625, 10, -4 }, { -7815, 10, -4 }, { -7796, 10, -4 }, { 1998, 10, -4 }, { -6223, 10, -4 }, { -5454, 10, -4 }, { 553, 10, -4 }, { -11645, 10, -4 }, { 1907, 10, -4 }, { -1029, 10, -3 }, { -3514, 10, -4 }, { -2511, 10, -4 }, { 9422, 10, -4 }, { 11718, 10, -4 }, { -5476, 10, -4 }, { 822, 10, -4 }, { 15649, 10, -4 }, { 11308, 10, -4 }, { -2237, 10, -4 }, { 7, 10, -1 }, { 13531, 10, -4 }, { 793, 10, -3 }, { -18461, 10, -4 }, { -5468, 10, -4 }, { -11576, 10, -4 }, { -15791, 10, -4 }, { -31, 10, -3 }, { 5032, 10, -4 }, { -8063, 10, -4 }, { -11612, 10, -4 }, { -16929, 10, -4 }, { -1451, 10, -3 }, { -2854, 10, -4 }, { 2787, 10, -4 }, { -4525, 10, -4 }, { -11965, 10, -4 }, { 14966, 10, -4 }, { 1517, 10, -3 }, { -449, 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 "02A3256300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 911872, 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 { 60942, 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 { "10411042 1 17689717459377054826", "10595046 47 18270113638662561319", "10937287 8 18193276510602138950", "11135609 187 18192138503346630157", "12107183 9 17910957937884790745", "12788726 201 17203055063059386265", "13590594 115 18121221974586324216", "1361 2 18264205979539939797", "138480 1 18193837033751416362", "14251764 75 18340496654784947993", "14790565 3 18338801220629185673", "14840074 17 17532090677480691484", "14849402 71 18408605842912321394", "15196674 1 18341890771336034241", "15439362 3 18410578418444404780", "15840311 113 18335425617833932461", "18681886 176 18341040814626000450", "21033648 144 17968929915617806415", "21033648 29 16878216485867663367", "21709351 56 18339633426350811855", "23559900 14 18199735965179758915", "245318 6 17679313115613178284", "24771293 8 18271507738403953434", "283562 15 17541935838251343234", "3004659 81 18130224857013869066", "350125 39 18339641122815648064", "397830 11 18115325423193012809", "474 4 18408317808787430691", "5104073 3 18411694366516358395", "5312544 6 18410291427932678804", "6058803 2 18272077272215347495", "6327066 14 17973435796247916108", "633830 44 18413668011009631119", "7288768 16 17824536607172126666", "7808743 9 17975972382558174168", "9981440 41 18119808277500310080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52196, 10, -2 }, { 1282, 10, -2 }, { 574, 10, -2 }, { 88, 10, -2 }, { 85, 10, -1 }, { 11, 10, -2 }, { 8, 10, -2 }, { 1168, 10, -2 }, { 59, 10, -2 }, { -822, 10, -2 }, { 18, 10, -2 }, { 67, 10, -2 }, { 17, 10, -2 }, { -234, 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 { 108233, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2999, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 32, 21, 19, 59, 41, 94, 121, 97, 100, 125, 10, 65, 95, 118, 108, 60, 81, 112, 34, 55, 134, 91, 36, 133, 49, 14, 113, 28, 56, 111, 116, 101, 93, 136, 63, 1, 122, 8, 31, 92, 85, 20, 129, 30, 26, 107, 138, 105, 40, 109, 51, 83, 82, 11, 110, 47, 103, 53, 4, 87, 74, 72, 22, 132, 99, 64, 46, 43, 9, 23, 137, 71, 96, 6, 128, 52, 42, 44, 73, 115, 38, 45, 50, 124, 123, 66, 67, 130, 120, 27, 70, 57, 89, 69, 54, 80, 3, 119, 79, 12, 90, 39, 102, 78, 62, 88, 18, 33, 104, 13, 127, 126, 5, 77, 114, 35, 117, 86, 75, 131, 15, 61, 25, 16, 84, 24, 48, 17, 135, 68, 37, 76, 58, 7, 106, 98, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.38", "10 0.21", "11 -0.12", "12 0.64", "13 0.27", "14 0.3", "15 0.62", "17 0.14", "18 0.5", "19 -0.14", "2 -0.57", "21 0.08", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "34 0.4", "4 -0.36", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.81", "6 -0.47", "7 -0.87", "8 -0.49", "9 0.41" } }, { 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 { 78, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "6 19 21 22 23 24 25 rings", "6 5 7 9 10 11 12 rings", "6 6 8 10 11 15 18 rings" } } }, count { heavy-atom 27, 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 8 } } }