PC-Compounds ::= { { id { id cid 2117883 }, 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, 56, 57, 58, 59, 60 }, element { s, f, f, f, o, o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 5, 6, 9, 17, 34, 34, 34, 25, 26, 27, 12, 13, 18, 20, 21, 27, 28, 56, 14, 35, 36, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 19, 23, 22, 24, 22, 45, 25, 46, 47, 26, 48, 49, 27, 24, 50, 51, 52, 53, 54, 55, 29, 30, 31, 57, 32, 58, 33, 34, 33, 59, 60 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 44978, 10, -4 }, { -65339, 10, -4 }, { -52941, 10, -4 }, { -4626, 10, -3 }, { 57592, 10, -4 }, { 40971, 10, -4 }, { -1598, 10, -3 }, { -789, 10, -3 }, { 43861, 10, -4 }, { 2092, 10, -4 }, { -12456, 10, -4 }, { 49032, 10, -4 }, { 30675, 10, -4 }, { 5068, 10, -3 }, { 32071, 10, -4 }, { 37601, 10, -4 }, { 32173, 10, -4 }, { 12085, 10, -4 }, { 19271, 10, -4 }, { -983, 10, -4 }, { -354, 10, -4 }, { 9159, 10, -4 }, { 3524, 10, -3 }, { 25127, 10, -4 }, { -14897, 10, -4 }, { -14307, 10, -4 }, { -436, 10, -3 }, { -25955, 10, -4 }, { -3219, 10, -3 }, { -32604, 10, -4 }, { -45481, 10, -4 }, { -45897, 10, -4 }, { -52338, 10, -4 }, { -52377, 10, -4 }, { 58797, 10, -4 }, { 4212, 10, -3 }, { 23173, 10, -4 }, { 27256, 10, -4 }, { 58394, 10, -4 }, { 54117, 10, -4 }, { 388, 10, -2 }, { 22335, 10, -4 }, { 30254, 10, -4 }, { 39238, 10, -4 }, { 16895, 10, -4 }, { -591, 10, -4 }, { 6454, 10, -4 }, { 7174, 10, -4 }, { 532, 10, -4 }, { 45317, 10, -4 }, { 27608, 10, -4 }, { -16771, 10, -4 }, { -22674, 10, -4 }, { -22073, 10, -4 }, { -15746, 10, -4 }, { -822, 10, -3 }, { -26858, 10, -4 }, { -28339, 10, -4 }, { -51244, 10, -4 }, { -62693, 10, -4 } }, y { { 6351, 10, -4 }, { 27906, 10, -4 }, { 21439, 10, -4 }, { 37653, 10, -4 }, { -513, 10, -4 }, { 11434, 10, -4 }, { -48481, 10, -4 }, { -15642, 10, -4 }, { 18998, 10, -4 }, { -29522, 10, -4 }, { -382, 10, -4 }, { 15697, 10, -4 }, { 25975, 10, -4 }, { 28513, 10, -4 }, { 38941, 10, -4 }, { 36343, 10, -4 }, { -4284, 10, -4 }, { -20988, 10, -4 }, { -2669, 10, -4 }, { -29862, 10, -4 }, { -42084, 10, -4 }, { -11079, 10, -4 }, { -14082, 10, -4 }, { -2249, 10, -3 }, { -3572, 10, -3 }, { -47272, 10, -4 }, { -9254, 10, -4 }, { 316, 10, -3 }, { 12224, 10, -4 }, { -2522, 10, -4 }, { 15712, 10, -4 }, { 966, 10, -4 }, { 10082, 10, -4 }, { 25453, 10, -4 }, { 10809, 10, -4 }, { 8966, 10, -4 }, { 19665, 10, -4 }, { 28411, 10, -4 }, { 348, 10, -2 }, { 26098, 10, -4 }, { 45775, 10, -4 }, { 43913, 10, -4 }, { 30693, 10, -4 }, { 45856, 10, -4 }, { 5029, 10, -4 }, { -1979, 10, -3 }, { -36088, 10, -4 }, { -49437, 10, -4 }, { -40686, 10, -4 }, { -15407, 10, -4 }, { -30188, 10, -4 }, { -37066, 10, -4 }, { -29052, 10, -4 }, { -40664, 10, -4 }, { -57179, 10, -4 }, { 4144, 10, -4 }, { 16614, 10, -4 }, { -9635, 10, -4 }, { -3414, 10, -4 }, { 12669, 10, -4 } }, z { { -13086, 10, -4 }, { 3714, 10, -4 }, { 20293, 10, -4 }, { 7433, 10, -4 }, { -11334, 10, -4 }, { -26025, 10, -4 }, { 17008, 10, -4 }, { -22497, 10, -4 }, { -1569, 10, -4 }, { 6817, 10, -4 }, { -5268, 10, -4 }, { 1204, 10, -3 }, { -1027, 10, -4 }, { 2014, 10, -3 }, { 6881, 10, -4 }, { 20867, 10, -4 }, { -721, 10, -3 }, { 2028, 10, -4 }, { -11994, 10, -4 }, { 21157, 10, -4 }, { -404, 10, -4 }, { -7345, 10, -4 }, { 2094, 10, -4 }, { 6746, 10, -4 }, { 23304, 10, -4 }, { 2884, 10, -4 }, { -12471, 10, -4 }, { -7701, 10, -4 }, { 703, 10, -4 }, { -18432, 10, -4 }, { -1699, 10, -4 }, { -20832, 10, -4 }, { -12464, 10, -4 }, { 725, 10, -3 }, { 11322, 10, -4 }, { 17214, 10, -4 }, { 3844, 10, -4 }, { -11136, 10, -4 }, { 15519, 10, -4 }, { 30259, 10, -4 }, { 1552, 10, -4 }, { 7613, 10, -4 }, { 26734, 10, -4 }, { 26049, 10, -4 }, { -19286, 10, -4 }, { 25464, 10, -4 }, { 26276, 10, -4 }, { 2693, 10, -4 }, { -11237, 10, -4 }, { 5911, 10, -4 }, { 14008, 10, -4 }, { 34003, 10, -4 }, { 19383, 10, -4 }, { -1157, 10, -4 }, { -154, 10, -3 }, { 281, 10, -3 }, { 9097, 10, -4 }, { -25342, 10, -4 }, { -29212, 10, -4 }, { -14495, 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 "002050FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889352, 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 { 50765, 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 17605825043972589939", "11070050 100 18113622244113554120", "11331351 85 17404290807573737990", "13692114 37 18263634224893317719", "13835254 42 17905053903641051818", "14705955 166 17686605145748180712", "15001296 14 18060135419066318161", "15142526 21 18411132533222401545", "15968369 153 17980484791052965399", "21049683 118 18043226081002121419", "21133410 62 18266762241037580897", "21641784 216 13470418819787637130", "21792965 301 16986623925455742537", "21796203 349 17466794771111631379", "22122407 14 18126013659436030097", "22223350 30 18260827155080740686", "23845131 108 18334858303623681715", "244849 19 18127701624627372310", "24893989 43 13706092506189384233", "25222932 49 14635166654061433612", "3178227 256 17752210487590127554", "376196 1 18272366455956377607", "50080093 196 17912097053011066625", "508180 173 17846790581180401168", "6086070 43 18271528689164797474", "653340 110 18191032411206470995", "7288768 16 18337939207775970801", "79837 15 18263921206154563321", "9658208 31 18336276712162037574", "9777508 108 18263370342070385874", "9981440 41 17982711263554957562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64331, 10, -2 }, { 1292, 10, -2 }, { 631, 10, -2 }, { 226, 10, -2 }, { 426, 10, -2 }, { 38, 10, -1 }, { 15, 10, -2 }, { -1738, 10, -2 }, { 36, 10, -2 }, { 295, 10, -2 }, { 491, 10, -2 }, { -19, 10, -2 }, { 16, 10, -2 }, { 134, 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 { 136476, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3626, 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, 10, 49, 85, 30, 93, 35, 44, 9, 56, 103, 33, 28, 87, 52, 14, 72, 89, 54, 86, 42, 32, 96, 19, 59, 39, 11, 66, 31, 78, 57, 45, 22, 36, 61, 58, 46, 74, 25, 88, 92, 77, 50, 98, 21, 34, 8, 81, 104, 7, 6, 68, 75, 84, 65, 62, 12, 73, 55, 13, 94, 43, 99, 79, 69, 48, 16, 82, 95, 91, 67, 64, 63, 70, 26, 29, 100, 3, 38, 80, 101, 5, 51, 83, 97, 76, 37, 4, 24, 90, 71, 20, 17, 60, 40, 102, 53, 15, 23, 18, 2, 41, 47, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.45", "10 -0.84", "11 -0.55", "12 0.36", "13 0.36", "17 -0.01", "18 0.1", "19 -0.15", "2 -0.34", "20 0.37", "21 0.37", "22 0.09", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "27 0.54", "28 0.12", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 1.16", "4 -0.34", "45 0.15", "5 -0.65", "50 0.15", "51 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "7 -0.56", "8 -0.57", "9 -0.85" } }, { 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 { 94, 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 { "10", "1 10 cation", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 17 18 19 22 23 24 rings", "6 28 29 30 31 32 33 rings", "6 7 10 20 21 25 26 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 34, 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 2 } } }