PC-Compounds ::= { { id { id cid 24429063 }, 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 }, 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, 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, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 24, 24, 25, 25, 25, 26, 26, 28, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 19, 23, 29, 29, 29, 13, 25, 14, 33, 27, 30, 16, 23, 39, 23, 27, 30, 31, 47, 15, 17, 18, 14, 20, 15, 34, 22, 24, 19, 35, 20, 36, 27, 37, 22, 26, 29, 38, 28, 40, 30, 41, 42, 28, 43, 44, 32, 45, 46, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 12, lbottom 35, right 19, rtop 1, rbottom 27, parity same, type planar } }, 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 }, conformers { { x { { 9224, 10, -4 }, { 9074, 10, -3 }, { 74982, 10, -4 }, { 74106, 10, -4 }, { -55695, 10, -4 }, { -48008, 10, -4 }, { 20975, 10, -4 }, { -82591, 10, -4 }, { 34501, 10, -4 }, { 30372, 10, -4 }, { -82661, 10, -4 }, { -18224, 10, -4 }, { -43347, 10, -4 }, { -39543, 10, -4 }, { -26982, 10, -4 }, { 48484, 10, -4 }, { -5128, 10, -4 }, { -22027, 10, -4 }, { 6791, 10, -4 }, { -34589, 10, -4 }, { 6956, 10, -3 }, { 55621, 10, -4 }, { 26594, 10, -4 }, { 55288, 10, -4 }, { -61574, 10, -4 }, { 76363, 10, -4 }, { 19877, 10, -4 }, { 69226, 10, -4 }, { 77194, 10, -4 }, { -76674, 10, -4 }, { -96984, 10, -4 }, { -102518, 10, -4 }, { -43354, 10, -4 }, { -23493, 10, -4 }, { -5365, 10, -4 }, { -15443, 10, -4 }, { -37056, 10, -4 }, { 50668, 10, -4 }, { 30003, 10, -4 }, { 49847, 10, -4 }, { -58639, 10, -4 }, { -58749, 10, -4 }, { 87215, 10, -4 }, { 74522, 10, -4 }, { -101631, 10, -4 }, { -99058, 10, -4 }, { -76806, 10, -4 }, { -97891, 10, -4 }, { -100632, 10, -4 }, { -113329, 10, -4 }, { -41589, 10, -4 }, { -34609, 10, -4 }, { -51349, 10, -4 } }, y { { 3112, 10, -4 }, { 2901, 10, -4 }, { -11404, 10, -4 }, { 8528, 10, -4 }, { 3285, 10, -4 }, { -2272, 10, -3 }, { -26028, 10, -4 }, { 3812, 10, -4 }, { 10344, 10, -4 }, { -8741, 10, -4 }, { 21498, 10, -4 }, { -10977, 10, -4 }, { -1503, 10, -4 }, { -1453, 10, -3 }, { -19267, 10, -4 }, { 10855, 10, -4 }, { -15921, 10, -4 }, { 205, 10, -3 }, { -10657, 10, -4 }, { 6787, 10, -4 }, { 6732, 10, -4 }, { 6218, 10, -4 }, { 1259, 10, -4 }, { 16008, 10, -4 }, { 13054, 10, -4 }, { 11886, 10, -4 }, { -16169, 10, -4 }, { 16523, 10, -4 }, { 178, 10, -3 }, { 12073, 10, -4 }, { 2274, 10, -3 }, { 12355, 10, -4 }, { -35886, 10, -4 }, { -29298, 10, -4 }, { -24892, 10, -4 }, { 8657, 10, -4 }, { 17064, 10, -4 }, { 2578, 10, -4 }, { 16768, 10, -4 }, { 19647, 10, -4 }, { 23039, 10, -4 }, { 11727, 10, -4 }, { 12371, 10, -4 }, { 20535, 10, -4 }, { 21649, 10, -4 }, { 32823, 10, -4 }, { 27843, 10, -4 }, { 1326, 10, -3 }, { 2199, 10, -4 }, { 13607, 10, -4 }, { -41653, 10, -4 }, { -3572, 10, -3 }, { -40991, 10, -4 } }, z { { 6203, 10, -4 }, { -1078, 10, -3 }, { -14957, 10, -4 }, { -23606, 10, -4 }, { 8014, 10, -4 }, { 1439, 10, -3 }, { -15238, 10, -4 }, { 7028, 10, -4 }, { 10751, 10, -4 }, { -298, 10, -3 }, { -808, 10, -3 }, { -3253, 10, -4 }, { 432, 10, -3 }, { 7545, 10, -4 }, { 3757, 10, -4 }, { 10733, 10, -4 }, { -7203, 10, -4 }, { -6477, 10, -4 }, { -3711, 10, -4 }, { -269, 10, -3 }, { -336, 10, -4 }, { -319, 10, -4 }, { 4379, 10, -4 }, { 21766, 10, -4 }, { -312, 10, -4 }, { 10697, 10, -4 }, { -8073, 10, -4 }, { 21748, 10, -4 }, { -1215, 10, -3 }, { 132, 10, -4 }, { -9526, 10, -4 }, { -19064, 10, -4 }, { 1729, 10, -3 }, { 6002, 10, -4 }, { -1336, 10, -3 }, { -12066, 10, -4 }, { -5186, 10, -4 }, { -9264, 10, -4 }, { 17208, 10, -4 }, { 30444, 10, -4 }, { 3127, 10, -4 }, { -10842, 10, -4 }, { 10871, 10, -4 }, { 3034, 10, -3 }, { 33, 10, -3 }, { -13239, 10, -4 }, { -13435, 10, -4 }, { -28949, 10, -4 }, { -15433, 10, -4 }, { -20213, 10, -4 }, { 8146, 10, -4 }, { 23883, 10, -4 }, { 2276, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0174C2070000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927804, 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 { 50792, 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 { "10 15 17530684299282029989", "10669705 176 17775564260761048983", "10670039 82 13110971903126534027", "11146346 60 16950287304468552235", "11297010 23 17489870419169070134", "11409948 41 16128099932314742380", "12838862 33 17988627606284540913", "13150687 139 17418095416440900359", "14117953 113 18413671309455220140", "14856354 85 17531811380400377042", "15183329 4 14979964687796873648", "15289351 153 17988644052104246082", "15301273 46 18411420622380104684", "15350500 55 18408880708008385525", "15461852 350 18201438116949215287", "1754911 235 17632571640024981221", "18335252 114 17346596378947818920", "19315958 150 16298663893871216913", "2026 5 9078847285246729504", "20737093 207 14045466571116705564", "21033648 29 18058151986378676072", "21792934 111 18130498657886393994", "22149856 69 13551467039017418060", "23522609 53 16950576488663718036", "23576562 1 17559662014400775517", "24771293 8 18335138649630902165", "5028188 123 18041288763627087238", "58083652 198 16917069984272066874", "58902169 19 15913036647480789673", "6691757 9 17967536796844168691", "9962374 69 11675175807957326465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62273, 10, -2 }, { 3271, 10, -2 }, { 259, 10, -2 }, { 175, 10, -2 }, { 1912, 10, -2 }, { 174, 10, -2 }, { 1, 10, -2 }, { -2407, 10, -2 }, { -804, 10, -2 }, { 432, 10, -2 }, { 61, 10, -2 }, { -229, 10, -2 }, { -2, 10, -2 }, { 5, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1321118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3521, 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 { 10, 142, 64, 114, 6, 94, 8, 98, 138, 120, 50, 88, 135, 143, 111, 146, 13, 69, 108, 55, 90, 70, 78, 92, 44, 107, 17, 117, 31, 65, 134, 11, 123, 139, 52, 35, 86, 83, 25, 115, 130, 19, 38, 42, 30, 129, 100, 66, 15, 101, 110, 63, 37, 21, 51, 72, 157, 53, 71, 119, 109, 127, 49, 46, 137, 158, 57, 155, 147, 59, 150, 102, 75, 61, 113, 29, 85, 141, 43, 62, 154, 93, 131, 89, 124, 14, 91, 80, 79, 27, 116, 1, 60, 68, 103, 106, 152, 153, 77, 73, 99, 82, 23, 126, 76, 96, 132, 112, 3, 133, 58, 34, 56, 104, 121, 9, 24, 39, 74, 16, 125, 45, 12, 95, 156, 33, 105, 20, 81, 118, 87, 5, 48, 54, 122, 32, 144, 40, 140, 67, 84, 128, 47, 151, 28, 7, 97, 148, 136, 18, 149, 22, 26, 41, 4, 2, 145, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 -0.66", "11 -0.73", "12 0.03", "13 0.08", "14 0.08", "15 -0.15", "16 0.1", "17 -0.18", "18 -0.15", "19 0.12", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 0.64", "24 -0.15", "25 0.34", "26 -0.15", "27 0.77", "28 -0.15", "29 1.16", "3 -0.34", "30 0.57", "31 0.3", "33 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.34", "40 0.15", "43 0.15", "44 0.15", "47 0.37", "5 -0.36", "6 -0.36", "7 -0.57", "8 -0.57", "9 -0.55" } }, { 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 { 102, 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 donor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 10 19 23 27 rings", "6 12 13 14 15 18 20 rings", "6 16 21 22 24 26 28 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }