PC-Compounds ::= { { id { id cid 69837285 }, 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 }, element { cl, f, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 25, 13, 15, 17, 24, 9, 12, 14, 21, 23, 44, 19, 22, 21, 22, 10, 13, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 18, 42, 20, 19, 21, 20, 43, 45, 25, 26, 46, 47, 48, 27, 28, 49, 29, 29, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 13, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { -61033, 10, -4 }, { -37096, 10, -4 }, { 26688, 10, -4 }, { 35869, 10, -4 }, { 42897, 10, -4 }, { -23757, 10, -4 }, { -8682, 10, -4 }, { -27249, 10, -4 }, { 41049, 10, -4 }, { 51592, 10, -4 }, { 62303, 10, -4 }, { 57414, 10, -4 }, { 27024, 10, -4 }, { 3668, 10, -3 }, { 17948, 10, -4 }, { 4316, 10, -4 }, { 22562, 10, -4 }, { -4693, 10, -4 }, { -154, 10, -4 }, { 1354, 10, -3 }, { -18436, 10, -4 }, { -21764, 10, -4 }, { -35079, 10, -4 }, { 40937, 10, -4 }, { -41638, 10, -4 }, { -39766, 10, -4 }, { -52886, 10, -4 }, { -51013, 10, -4 }, { -57575, 10, -4 }, { 43542, 10, -4 }, { 47507, 10, -4 }, { 5578, 10, -3 }, { 72104, 10, -4 }, { 63201, 10, -4 }, { 61826, 10, -4 }, { 6018, 10, -3 }, { 24332, 10, -4 }, { 19683, 10, -4 }, { 2579, 10, -3 }, { 38778, 10, -4 }, { 40238, 10, -4 }, { 887, 10, -4 }, { 17337, 10, -4 }, { -19865, 10, -4 }, { -28581, 10, -4 }, { 51665, 10, -4 }, { 36089, 10, -4 }, { 39444, 10, -4 }, { -34754, 10, -4 }, { -54645, 10, -4 }, { -66323, 10, -4 } }, y { { 32079, 10, -4 }, { 1599, 10, -3 }, { 667, 10, -4 }, { -24691, 10, -4 }, { 30132, 10, -4 }, { -1667, 10, -4 }, { -38878, 10, -4 }, { -23775, 10, -4 }, { 18407, 10, -4 }, { 8648, 10, -4 }, { 17384, 10, -4 }, { 3166, 10, -3 }, { 12503, 10, -4 }, { 42229, 10, -4 }, { -9147, 10, -4 }, { -6422, 10, -4 }, { -21796, 10, -4 }, { -16423, 10, -4 }, { -29238, 10, -4 }, { -3169, 10, -3 }, { -14353, 10, -4 }, { -35623, 10, -4 }, { 5352, 10, -4 }, { -29837, 10, -4 }, { 14195, 10, -4 }, { 3464, 10, -4 }, { 2115, 10, -3 }, { 10417, 10, -4 }, { 19261, 10, -4 }, { 20766, 10, -4 }, { 1789, 10, -4 }, { 2574, 10, -4 }, { 15871, 10, -4 }, { 14904, 10, -4 }, { 35948, 10, -4 }, { 37963, 10, -4 }, { 10422, 10, -4 }, { 19545, 10, -4 }, { 41186, 10, -4 }, { 50739, 10, -4 }, { 44723, 10, -4 }, { 3512, 10, -4 }, { -41536, 10, -4 }, { 2079, 10, -4 }, { -43432, 10, -4 }, { -31586, 10, -4 }, { -39334, 10, -4 }, { -22626, 10, -4 }, { -3256, 10, -4 }, { 8973, 10, -4 }, { 24614, 10, -4 } }, z { { 13698, 10, -4 }, { 20116, 10, -4 }, { 9434, 10, -4 }, { 2472, 10, -4 }, { -6287, 10, -4 }, { 3482, 10, -4 }, { -6565, 10, -4 }, { -3769, 10, -4 }, { 2376, 10, -4 }, { -2891, 10, -4 }, { -9327, 10, -4 }, { -7524, 10, -4 }, { 1657, 10, -4 }, { -1035, 10, -4 }, { 5463, 10, -4 }, { 4906, 10, -4 }, { 1993, 10, -4 }, { 854, 10, -4 }, { -2675, 10, -4 }, { -2026, 10, -4 }, { 82, 10, -4 }, { -6899, 10, -4 }, { -948, 10, -4 }, { 1477, 10, -3 }, { 7617, 10, -4 }, { -13949, 10, -4 }, { 318, 10, -3 }, { -18385, 10, -4 }, { -9821, 10, -4 }, { 12822, 10, -4 }, { -10412, 10, -4 }, { 5208, 10, -4 }, { -4692, 10, -4 }, { -19969, 10, -4 }, { 1568, 10, -4 }, { -16035, 10, -4 }, { -8791, 10, -4 }, { 5729, 10, -4 }, { -675, 10, -4 }, { -761, 10, -3 }, { 9026, 10, -4 }, { 7669, 10, -4 }, { -4715, 10, -4 }, { 12093, 10, -4 }, { -10042, 10, -4 }, { 13586, 10, -4 }, { 17244, 10, -4 }, { 22869, 10, -4 }, { -20863, 10, -4 }, { -28518, 10, -4 }, { -13421, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429A1E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1063245, 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 { 50923, 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 { "10050765 1 18408884057313399115", "10483366 6 18268444451737650158", "10816530 90 18335990758151882166", "10937287 8 18411134779047335026", "11273773 38 18340489971752460408", "1200032 147 18334868181610600104", "12107183 9 18335972109224086698", "12390115 104 18337397144163860823", "12422481 6 17240195547716513412", "12788726 201 17417258619541959097", "13540713 5 18337092554127662146", "13583140 156 17822854148545635035", "13944108 23 17981050708369871684", "14114206 34 17060073556858858513", "14251764 75 18411423899398414841", "14790565 3 18411703153528432044", "14840074 17 17967253121689369557", "14848178 96 18411412912534221136", "15081414 286 17908140984520490423", "15082195 135 18267564944560024607", "19302320 297 17905896881462494265", "21033648 144 18259981544644618511", "22122407 14 18049173176847874633", "23559900 14 18131070403622282846", "245318 6 18260843608531318245", "283562 15 17903913701361082275", "38570 142 18271819990113850821", "397830 11 18189636964634106905", "474 4 18198054782157826051", "5104073 3 18114181917244799243", "5252454 2 18335692879882567564", "53794403 172 18411703149339161463", "57724786 102 18336548205407957425", "6034566 193 18410860975573454349", "6058803 2 18264750203905929954", "6371009 1 18197481936024605729", "7808743 9 18338515351742084648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55974, 10, -2 }, { 1502, 10, -2 }, { 571, 10, -2 }, { 126, 10, -2 }, { 233, 10, -2 }, { 96, 10, -2 }, { 8, 10, -2 }, { -189, 10, -1 }, { -137, 10, -2 }, { -36, 10, -1 }, { -2, 10, -1 }, { 133, 10, -2 }, { -42, 10, -2 }, { -307, 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 { 1206015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3103, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 53, 14, 58, 28, 34, 18, 54, 61, 47, 33, 71, 36, 17, 51, 56, 23, 2, 22, 31, 66, 64, 11, 62, 60, 27, 37, 41, 8, 63, 39, 42, 16, 48, 68, 35, 43, 44, 15, 50, 24, 20, 52, 67, 45, 32, 70, 46, 69, 38, 3, 29, 65, 49, 19, 9, 6, 21, 10, 55, 40, 12, 7, 57, 30, 59, 4, 26, 5, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "12 0.27", "13 0.28", "14 0.27", "15 0.08", "16 -0.15", "17 0.08", "19 0.31", "2 -0.19", "20 -0.15", "21 0.41", "22 0.47", "23 0.1", "24 0.28", "25 0.19", "26 -0.15", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.6", "7 -0.62", "8 -0.62", "9 0.27" } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 8 21 cation", "3 7 8 22 cation", "5 5 9 10 11 12 rings", "6 15 16 17 18 19 20 rings", "6 23 25 26 27 28 29 rings", "6 7 8 18 19 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }