PC-Compounds ::= { { id { id cid 72706057 }, 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 }, element { p, f, f, o, o, o, o, o, o, n, n, n, 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, 1, 1, 1, 2, 3, 4, 5, 6, 7, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28 }, aid2 { 6, 7, 8, 23, 23, 23, 16, 22, 49, 50, 28, 13, 22, 32, 16, 25, 37, 24, 46, 47, 14, 16, 29, 15, 30, 31, 17, 18, 20, 33, 21, 34, 20, 21, 23, 35, 36, 24, 26, 38, 27, 28, 39, 40, 41, 42, 43, 44, 45, 48 }, order { single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 12, top 26, bottom 22, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 11, top 27, bottom 28, below 39, parity clockwise, 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 }, conformers { { x { { -51881, 10, -4 }, { -53134, 10, -4 }, { -49993, 10, -4 }, { 41875, 10, -4 }, { 20092, 10, -4 }, { -67388, 10, -4 }, { -45354, 10, -4 }, { -49707, 10, -4 }, { 64557, 10, -4 }, { 1771, 10, -3 }, { 37391, 10, -4 }, { 2171, 10, -4 }, { 19058, 10, -4 }, { 11566, 10, -4 }, { -3265, 10, -4 }, { 33956, 10, -4 }, { -11847, 10, -4 }, { -8388, 10, -4 }, { -30676, 10, -4 }, { -25552, 10, -4 }, { -22095, 10, -4 }, { 18345, 10, -4 }, { -45325, 10, -4 }, { 1647, 10, -3 }, { 50949, 10, -4 }, { 23824, 10, -4 }, { 5306, 10, -3 }, { 5358, 10, -3 }, { 15214, 10, -4 }, { 15562, 10, -4 }, { 13287, 10, -4 }, { 16781, 10, -4 }, { -7979, 10, -4 }, { -1798, 10, -4 }, { -32127, 10, -4 }, { -25948, 10, -4 }, { 30001, 10, -4 }, { 20485, 10, -4 }, { 57771, 10, -4 }, { 19933, 10, -4 }, { 22909, 10, -4 }, { 3449, 10, -3 }, { 46531, 10, -4 }, { 63396, 10, -4 }, { 50877, 10, -4 }, { -252, 10, -3 }, { 689, 10, -4 }, { 44979, 10, -4 }, { -73228, 10, -4 }, { -47228, 10, -4 } }, y { { -125, 10, -4 }, { -5441, 10, -4 }, { -22152, 10, -4 }, { 3472, 10, -4 }, { 2344, 10, -3 }, { -4623, 10, -4 }, { -6725, 10, -4 }, { 14653, 10, -4 }, { -3225, 10, -3 }, { 15418, 10, -4 }, { -1094, 10, -3 }, { 42265, 10, -4 }, { 1416, 10, -4 }, { -7497, 10, -4 }, { -8115, 10, -4 }, { -1825, 10, -4 }, { 1126, 10, -4 }, { -17927, 10, -4 }, { -9259, 10, -4 }, { 553, 10, -4 }, { -185, 10, -2 }, { 25418, 10, -4 }, { -9854, 10, -4 }, { 39299, 10, -4 }, { -15353, 10, -4 }, { 49698, 10, -4 }, { -19312, 10, -4 }, { -2686, 10, -3 }, { -154, 10, -4 }, { -17725, 10, -4 }, { -4125, 10, -4 }, { 1805, 10, -3 }, { 8826, 10, -4 }, { -2516, 10, -3 }, { 7833, 10, -4 }, { -26172, 10, -4 }, { -15293, 10, -4 }, { 395, 10, -2 }, { -7227, 10, -4 }, { 50214, 10, -4 }, { 59667, 10, -4 }, { 47279, 10, -4 }, { -27646, 10, -4 }, { -22489, 10, -4 }, { -10931, 10, -4 }, { 35769, 10, -4 }, { 51569, 10, -4 }, { -30578, 10, -4 }, { -195, 10, -4 }, { -2676, 10, -4 } }, z { { 10214, 10, -4 }, { -13255, 10, -4 }, { 33, 10, -3 }, { -11502, 10, -4 }, { 14924, 10, -4 }, { 11146, 10, -4 }, { 23456, 10, -4 }, { 8827, 10, -4 }, { -2113, 10, -4 }, { -6719, 10, -4 }, { 615, 10, -3 }, { -3397, 10, -4 }, { -3584, 10, -4 }, { -13557, 10, -4 }, { -10832, 10, -4 }, { -3735, 10, -4 }, { -16791, 10, -4 }, { -2344, 10, -4 }, { -5778, 10, -4 }, { -14266, 10, -4 }, { 183, 10, -4 }, { 2917, 10, -4 }, { -3052, 10, -4 }, { -3076, 10, -4 }, { 8509, 10, -4 }, { 5282, 10, -4 }, { 22998, 10, -4 }, { -937, 10, -4 }, { 6577, 10, -4 }, { -13206, 10, -4 }, { -23869, 10, -4 }, { -16489, 10, -4 }, { -23412, 10, -4 }, { 2385, 10, -4 }, { -18942, 10, -4 }, { 6845, 10, -4 }, { 116, 10, -2 }, { -13273, 10, -4 }, { 5764, 10, -4 }, { 15517, 10, -4 }, { 83, 10, -3 }, { 595, 10, -3 }, { 25834, 10, -4 }, { 24726, 10, -4 }, { 29701, 10, -4 }, { -9702, 10, -4 }, { -7288, 10, -4 }, { -6779, 10, -4 }, { 17665, 10, -4 }, { 32191, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0455680900000001" }, { 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 { 164329, 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 { 60935, 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 { "10074138 170 17689687802727629112", "11405975 8 18340206418169820855", "11456790 92 18339657650862816393", "11545043 162 17603578621826789039", "11646440 116 18335979775519742074", "12107183 9 18341900667056865489", "12166972 35 18273493489787346675", "12403259 118 17917996092413918087", "12403260 363 18201151157125103311", "12422481 6 17917426467522260096", "12516196 113 18410287004829040022", "12633257 1 18413393154688247583", "12788726 201 18263356985576683106", "13533116 47 18262799713126973799", "13590594 115 18411140190822588576", "13673619 4 17821728316698489654", "13782708 43 17821443556156641515", "14466204 15 18340769226315078737", "14739800 52 17344338110438840416", "14849402 71 18338804532043481776", "14866123 147 17401757533168262574", "14950920 106 18193299544765144387", "14955137 171 18410294688124722886", "15042514 8 18123751959484895508", "15420108 30 17557125510069033140", "15842332 3 17557125505040596574", "17868525 174 18411979182592528744", "18785283 64 18339077223932982404", "21033648 29 17604695794618770253", "22849341 161 18412549795073138896", "23516275 137 13913731819102447233", "23559900 14 18337101375641750463", "249057 25 17775002432158043151", "345986 75 17970332738326928906", "437815 12 18334575715965624134", "4409770 3 17903066742569018652", "474 4 18200038490102085773", "5104073 3 18267872851446119275", "513202 73 18053107220740744290", "6086070 43 18265314176144827229", "621550 5 17967809423417928068", "79837 15 17332234309284895920", "9841814 1 18411420644081892196", "9981440 41 17473813408918170176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51537, 10, -2 }, { 1431, 10, -2 }, { 468, 10, -2 }, { 162, 10, -2 }, { 616, 10, -2 }, { 78, 10, -1 }, { -57, 10, -2 }, { -1212, 10, -2 }, { -587, 10, -2 }, { -715, 10, -2 }, { -76, 10, -2 }, { 4, 10, -1 }, { -38, 10, -2 }, { -65, 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 { 1041198, 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 { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 3, 13, 11, 22, 5, 7, 4, 6, 19, 17, 31, 8, 26, 34, 23, 12, 28, 33, 32, 15, 27, 14, 21, 35, 9, 2, 24, 20, 25, 16, 36, 18, 29, 30 } } } } }, 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 1.24", "10 -0.73", "11 -0.73", "12 -0.99", "13 0.36", "14 0.14", "15 -0.14", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.57", "23 0.82", "24 0.33", "25 0.36", "28 0.45", "3 -0.34", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.57", "46 0.36", "47 0.36", "48 0.06", "49 0.5", "5 -0.57", "50 0.5", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.57" } }, { 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 { 11, 10, 0 } }, { 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 { "12", "1 10 donor", "1 11 donor", "1 12 cation", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 6 7 8 anion", "6 15 17 18 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }