PC-Compounds ::= { { id { id cid 110678 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 20, 22, 21, 23, 24, 52, 25, 53, 26, 54, 27, 55, 8, 9, 10, 11, 12, 14, 13, 15, 28, 29, 30, 31, 32, 33, 16, 34, 17, 35, 18, 36, 19, 37, 20, 38, 21, 39, 20, 40, 21, 41, 24, 42, 43, 25, 44, 45, 26, 46, 27, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 3, top 22, bottom 26, below 46, parity any, type tetrahedral }, tetrahedral { center 25, above 4, top 23, bottom 27, below 47, 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, 52, 53, 54, 55 }, conformers { { x { { 46414, 10, -4 }, { -46372, 10, -4 }, { 70124, 10, -4 }, { -70211, 10, -4 }, { 76076, 10, -4 }, { -7642, 10, -3 }, { 431, 10, -4 }, { 12566, 10, -4 }, { -12383, 10, -4 }, { -1344, 10, -4 }, { 1111, 10, -4 }, { 23528, 10, -4 }, { -23336, 10, -4 }, { 12955, 10, -4 }, { -12854, 10, -4 }, { 34881, 10, -4 }, { -34759, 10, -4 }, { 24308, 10, -4 }, { -24276, 10, -4 }, { 35271, 10, -4 }, { -35229, 10, -4 }, { 54013, 10, -4 }, { -54077, 10, -4 }, { 6119, 10, -3 }, { -6135, 10, -3 }, { 69405, 10, -4 }, { -69662, 10, -4 }, { 7672, 10, -4 }, { -971, 10, -3 }, { -2929, 10, -4 }, { 2678, 10, -4 }, { 9216, 10, -4 }, { -8227, 10, -4 }, { 23768, 10, -4 }, { -23549, 10, -4 }, { 4526, 10, -4 }, { -4417, 10, -4 }, { 43296, 10, -4 }, { -43159, 10, -4 }, { 24553, 10, -4 }, { -2458, 10, -3 }, { 47595, 10, -4 }, { 61322, 10, -4 }, { -47703, 10, -4 }, { -61322, 10, -4 }, { 54114, 10, -4 }, { -54323, 10, -4 }, { 63016, 10, -4 }, { 77069, 10, -4 }, { -63332, 10, -4 }, { -77276, 10, -4 }, { 76495, 10, -4 }, { -76537, 10, -4 }, { 81205, 10, -4 }, { -81609, 10, -4 } }, y { { -442, 10, -3 }, { -4412, 10, -4 }, { -19607, 10, -4 }, { -19413, 10, -4 }, { -37719, 10, -4 }, { -37441, 10, -4 }, { 27183, 10, -4 }, { 18843, 10, -4 }, { 18532, 10, -4 }, { 36949, 10, -4 }, { 36839, 10, -4 }, { 19917, 10, -4 }, { 19747, 10, -4 }, { 9968, 10, -4 }, { 9607, 10, -4 }, { 12117, 10, -4 }, { 12039, 10, -4 }, { 2167, 10, -4 }, { 1897, 10, -4 }, { 3243, 10, -4 }, { 3114, 10, -4 }, { -8039, 10, -4 }, { -7956, 10, -4 }, { -21254, 10, -4 }, { -21115, 10, -4 }, { -25506, 10, -4 }, { -25279, 10, -4 }, { 43074, 10, -4 }, { 43886, 10, -4 }, { 31666, 10, -4 }, { 31448, 10, -4 }, { 44152, 10, -4 }, { 42505, 10, -4 }, { 26698, 10, -4 }, { 26525, 10, -4 }, { 8924, 10, -4 }, { 8472, 10, -4 }, { 13458, 10, -4 }, { 13481, 10, -4 }, { -4739, 10, -4 }, { -505, 10, -3 }, { -9338, 10, -4 }, { -84, 10, -4 }, { -9281, 10, -4 }, { 7, 10, -3 }, { -29089, 10, -4 }, { -29012, 10, -4 }, { -27068, 10, -4 }, { -1806, 10, -3 }, { -2688, 10, -3 }, { -17766, 10, -4 }, { -1263, 10, -3 }, { -12379, 10, -4 }, { -40175, 10, -4 }, { -39841, 10, -4 } }, z { { 8919, 10, -4 }, { -8834, 10, -4 }, { 10973, 10, -4 }, { -10963, 10, -4 }, { -916, 10, -3 }, { 9168, 10, -4 }, { 14, 10, -4 }, { 237, 10, -3 }, { -2414, 10, -4 }, { 12169, 10, -4 }, { -12416, 10, -4 }, { -6188, 10, -4 }, { 6138, 10, -4 }, { 13124, 10, -4 }, { -13124, 10, -4 }, { -3991, 10, -4 }, { 398, 10, -3 }, { 15321, 10, -4 }, { -15281, 10, -4 }, { 6764, 10, -4 }, { -673, 10, -3 }, { -2565, 10, -4 }, { 264, 10, -3 }, { -64, 10, -4 }, { 124, 10, -4 }, { -12165, 10, -4 }, { 12188, 10, -4 }, { 13486, 10, -4 }, { 10698, 10, -4 }, { 21642, 10, -4 }, { -21831, 10, -4 }, { -11354, 10, -4 }, { -1351, 10, -3 }, { -14647, 10, -4 }, { 14591, 10, -4 }, { 19901, 10, -4 }, { -19874, 10, -4 }, { -10723, 10, -4 }, { 10711, 10, -4 }, { 23705, 10, -4 }, { -2363, 10, -3 }, { -11376, 10, -4 }, { -4464, 10, -4 }, { 11479, 10, -4 }, { 448, 10, -3 }, { 2846, 10, -4 }, { -2737, 10, -4 }, { -20912, 10, -4 }, { -14562, 10, -4 }, { 20971, 10, -4 }, { 14533, 10, -4 }, { 867, 10, -3 }, { -8705, 10, -4 }, { -17049, 10, -4 }, { 17034, 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 "0001B05600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 979526, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 65998, 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 { "10740516 88 18057898965587688702", "11059845 2 17915760695255060153", "11463208 1 17697889068935053166", "11497681 19 18410859837765759020", "117089 54 18410582777029582283", "12403259 118 12391217370668026521", "12633257 1 15697708306975554504", "12895837 130 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2008, 10, -2 }, { 467, 10, -2 }, { 14, 10, -1 }, { 44, 10, -2 }, { 96, 10, -2 }, { 0, 10, 0 }, { 3606, 10, -2 }, { 6, 10, -2 }, { -12, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 203, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1081056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2974, 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 { 1, 24, 12, 17, 20, 9, 15, 19, 5, 33, 23, 16, 35, 27, 25, 37, 21, 36, 10, 38, 6, 14, 3, 18, 13, 32, 11, 34, 29, 28, 4, 31, 7, 2, 22, 8, 30, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.36", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "3 -0.68", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.15", "5 -0.68", "52 0.4", "53 0.4", "54 0.4", "55 0.4", "6 -0.68", "7 0.29", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "3 7 10 11 hydrophobe", "6 8 12 14 16 18 20 rings", "6 9 13 15 17 19 21 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }