PC-Compounds ::= { { id { id cid 56840687 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 8, 8, 9, 10, 13, 11, 12, 14, 15, 17, 20, 15, 18, 25, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 19, 19, 22, 21, 23, 24, 25, 45, 26, 46, 27, 47, 28, 48, 26, 49, 29, 50, 29, 51, 52 }, order { double, single, double, 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, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 16479, 10, -4 }, { 69613, 10, -4 }, { 62391, 10, -4 }, { -22343, 10, -4 }, { -4414, 10, -3 }, { 193, 10, -3 }, { 10117, 10, -4 }, { 6054, 10, -3 }, { -36206, 10, -4 }, { -20454, 10, -4 }, { -46033, 10, -4 }, { -30278, 10, -4 }, { -12988, 10, -4 }, { -53502, 10, -4 }, { 512, 10, -4 }, { -67898, 10, -4 }, { 14093, 10, -4 }, { 22607, 10, -4 }, { 24996, 10, -4 }, { -8626, 10, -4 }, { 37549, 10, -4 }, { 3297, 10, -3 }, { -13617, 10, -4 }, { -13881, 10, -4 }, { 47782, 10, -4 }, { 45502, 10, -4 }, { -23866, 10, -4 }, { -24129, 10, -4 }, { -2912, 10, -3 }, { -38473, 10, -4 }, { -37707, 10, -4 }, { -10309, 10, -4 }, { -21783, 10, -4 }, { -5605, 10, -3 }, { -4479, 10, -3 }, { -27983, 10, -4 }, { -28814, 10, -4 }, { -12333, 10, -4 }, { -15939, 10, -4 }, { -51998, 10, -4 }, { -51841, 10, -4 }, { -70973, 10, -4 }, { -69605, 10, -4 }, { -74587, 10, -4 }, { 39192, 10, -4 }, { 31312, 10, -4 }, { -9718, 10, -4 }, { -9883, 10, -4 }, { 53232, 10, -4 }, { -27774, 10, -4 }, { -28167, 10, -4 }, { -37094, 10, -4 } }, y { { 20366, 10, -4 }, { -12805, 10, -4 }, { 4571, 10, -4 }, { -7325, 10, -4 }, { -2094, 10, -3 }, { 8668, 10, -4 }, { -10458, 10, -4 }, { -4691, 10, -4 }, { -5753, 10, -4 }, { -20484, 10, -4 }, { -7778, 10, -4 }, { -22496, 10, -4 }, { -543, 10, -3 }, { -22852, 10, -4 }, { -2239, 10, -4 }, { -21971, 10, -4 }, { 11015, 10, -4 }, { -8675, 10, -4 }, { 1515, 10, -4 }, { 182, 10, -2 }, { 2881, 10, -4 }, { -17551, 10, -4 }, { 20415, 10, -4 }, { 25235, 10, -4 }, { -6031, 10, -4 }, { -16237, 10, -4 }, { 29665, 10, -4 }, { 34485, 10, -4 }, { 367, 10, -2 }, { -12856, 10, -4 }, { 4333, 10, -4 }, { -2142, 10, -3 }, { -28541, 10, -4 }, { -681, 10, -3 }, { 28, 10, -3 }, { -15382, 10, -4 }, { -32587, 10, -4 }, { -14345, 10, -4 }, { 2769, 10, -4 }, { -32838, 10, -4 }, { -15584, 10, -4 }, { -11691, 10, -4 }, { -28129, 10, -4 }, { -25662, 10, -4 }, { 10919, 10, -4 }, { -25595, 10, -4 }, { 14928, 10, -4 }, { 23942, 10, -4 }, { -23371, 10, -4 }, { 31367, 10, -4 }, { 40021, 10, -4 }, { 43908, 10, -4 } }, z { { 10525, 10, -4 }, { 5755, 10, -4 }, { 17063, 10, -4 }, { -7481, 10, -4 }, { 576, 10, -3 }, { -3841, 10, -4 }, { -15386, 10, -4 }, { 8802, 10, -4 }, { -12045, 10, -4 }, { -1253, 10, -4 }, { -459, 10, -4 }, { 10336, 10, -4 }, { -1855, 10, -3 }, { 16818, 10, -4 }, { -12455, 10, -4 }, { 12038, 10, -4 }, { 2917, 10, -4 }, { -9356, 10, -4 }, { -138, 10, -4 }, { -1783, 10, -4 }, { 591, 10, -3 }, { -12482, 10, -4 }, { 11053, 10, -4 }, { -12619, 10, -4 }, { 2712, 10, -4 }, { -6486, 10, -4 }, { 13052, 10, -4 }, { -10622, 10, -4 }, { 2214, 10, -4 }, { -20113, 10, -4 }, { -16077, 10, -4 }, { 2794, 10, -4 }, { -8604, 10, -4 }, { -4771, 10, -4 }, { 6903, 10, -4 }, { 18387, 10, -4 }, { 14377, 10, -4 }, { -2492, 10, -3 }, { -25145, 10, -4 }, { 21103, 10, -4 }, { 2487, 10, -3 }, { 9892, 10, -4 }, { 3142, 10, -4 }, { 19894, 10, -4 }, { 13043, 10, -4 }, { -1961, 10, -3 }, { 19588, 10, -4 }, { -22641, 10, -4 }, { -9228, 10, -4 }, { 23041, 10, -4 }, { -19047, 10, -4 }, { 377, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036351EF00000001" }, { 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 { 1006301, 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 { 50859, 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 { "10290309 65 17987800709728153086", "10674148 151 14779536920835602215", "10688039 33 18336835272801144525", "11135609 12 18409166631769608592", "11646440 116 18335713783852673883", "12422481 6 17914925104955844443", "12633257 1 16702027525570333323", "12788726 201 18263379095086835504", "13004483 165 18337115678135689785", "13140716 1 17983845963849757438", "13540713 4 17986682467504840870", "15420108 30 17128176362259186709", "20642791 268 16486700263360657769", "21033648 29 17416944193960469394", "21236236 1 18271237223355379372", "21756936 100 13614517463580812310", "22182313 1 17775010025269878372", "23845131 108 17763193436647472705", "3380486 145 18056743546269529621", "3418910 222 18260551160863121764", "350125 39 18273208725267048696", "4073 2 18268989800756940306", "4409770 3 18337660946099241445", "469060 322 17822582616000962965", "484985 159 18113613457190981267", "5104073 3 18198612260570800170", "56638632 10 16341705522170857768", "6009941 240 18040708157189426783", "6086070 43 18189600809646790031", "9981440 41 17629743596558269838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55429, 10, -2 }, { 1327, 10, -2 }, { 38, 10, -1 }, { 16, 10, -1 }, { 1051, 10, -2 }, { 316, 10, -2 }, { -8, 10, -2 }, { -1077, 10, -2 }, { 687, 10, -2 }, { -588, 10, -2 }, { 57, 10, -2 }, { -31, 10, -2 }, { -8, 10, -2 }, { 196, 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 { 1201225, 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 { 3029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 4, 16, 13, 8, 2, 12, 15, 3, 9, 14, 6, 11, 7, 10, 5 } } } } }, 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 { "36", "1 -0.57", "10 0.27", "11 0.27", "12 0.27", "13 0.33", "14 0.27", "15 0.45", "17 0.54", "18 0.18", "19 0.09", "2 -0.52", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.13", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.52", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.24", "7 -0.63", "8 0.91", "9 0.27" } }, { 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 { 62, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 5 cation", "6 18 19 21 22 25 26 rings", "6 20 23 24 27 28 29 rings", "6 4 5 9 10 11 12 rings", "6 6 7 15 17 18 19 rings" } } }, count { heavy-atom 29, 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 5 } } }