PC-Compounds ::= { { id { id cid 6336505 }, 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 }, element { s, s, s, s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 28, 29, 30, 32, 32, 32 }, aid2 { 17, 22, 23, 28, 15, 28, 29, 31, 19, 24, 40, 24, 25, 12, 32, 17, 19, 20, 18, 25, 37, 26, 27, 31, 15, 30, 31, 46, 47, 18, 33, 19, 34, 21, 24, 22, 23, 35, 36, 38, 39, 26, 27, 29, 30, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 10, bottom 18, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 11, top 17, bottom 19, below 34, parity clockwise, type tetrahedral }, planar { left 12, ltop -1, lbottom 9, right 26, rtop 27, rbottom 25, parity opposite, 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 }, conformers { { x { { -1663, 10, -4 }, { -4102, 10, -3 }, { -66577, 10, -4 }, { 3102, 10, -3 }, { 7385, 10, -4 }, { -23967, 10, -4 }, { -27198, 10, -4 }, { 37891, 10, -4 }, { 5394, 10, -3 }, { -5502, 10, -4 }, { 23612, 10, -4 }, { 52902, 10, -4 }, { 48664, 10, -4 }, { -81387, 10, -4 }, { -81789, 10, -4 }, { 50149, 10, -4 }, { 453, 10, -4 }, { 13903, 10, -4 }, { 5321, 10, -4 }, { -1829, 10, -3 }, { -25564, 10, -4 }, { -19882, 10, -4 }, { -40056, 10, -4 }, { -23656, 10, -4 }, { 34561, 10, -4 }, { 43134, 10, -4 }, { 40672, 10, -4 }, { -58566, 10, -4 }, { 3058, 10, -3 }, { -68363, 10, -4 }, { 44499, 10, -4 }, { 64793, 10, -4 }, { -3011, 10, -4 }, { 18699, 10, -4 }, { -23375, 10, -4 }, { -23456, 10, -4 }, { 22419, 10, -4 }, { -45172, 10, -4 }, { -45146, 10, -4 }, { -27495, 10, -4 }, { 23151, 10, -4 }, { -66799, 10, -4 }, { 65661, 10, -4 }, { 62985, 10, -4 }, { 74132, 10, -4 }, { 58123, 10, -4 }, { 46612, 10, -4 } }, y { { 9842, 10, -4 }, { -11293, 10, -4 }, { -27721, 10, -4 }, { -35361, 10, -4 }, { 20088, 10, -4 }, { 24915, 10, -4 }, { 23, 10, -2 }, { 16237, 10, -4 }, { 14576, 10, -4 }, { 18687, 10, -4 }, { 12596, 10, -4 }, { 1013, 10, -4 }, { -25227, 10, -4 }, { -9354, 10, -4 }, { -21592, 10, -4 }, { -48623, 10, -4 }, { 2299, 10, -3 }, { 23213, 10, -4 }, { 2077, 10, -3 }, { 14265, 10, -4 }, { 10758, 10, -4 }, { 10466, 10, -4 }, { 6539, 10, -4 }, { 12838, 10, -4 }, { 1029, 10, -3 }, { -1153, 10, -4 }, { -14899, 10, -4 }, { -13537, 10, -4 }, { -18437, 10, -4 }, { -4758, 10, -4 }, { -36474, 10, -4 }, { 16046, 10, -4 }, { 32892, 10, -4 }, { 33074, 10, -4 }, { 19288, 10, -4 }, { 161, 10, -3 }, { 6602, 10, -4 }, { 9526, 10, -4 }, { 11677, 10, -4 }, { 24425, 10, -4 }, { -12216, 10, -4 }, { 5133, 10, -4 }, { 26608, 10, -4 }, { 10244, 10, -4 }, { 12841, 10, -4 }, { -49726, 10, -4 }, { -57074, 10, -4 } }, z { { -22236, 10, -4 }, { -456, 10, -3 }, { -9856, 10, -4 }, { 14256, 10, -4 }, { 22199, 10, -4 }, { 23237, 10, -4 }, { 22158, 10, -4 }, { 13207, 10, -4 }, { -13343, 10, -4 }, { 25, 10, -2 }, { -5065, 10, -4 }, { -9956, 10, -4 }, { -1689, 10, -4 }, { -1422, 10, -4 }, { -6449, 10, -4 }, { 1396, 10, -4 }, { -10018, 10, -4 }, { -2432, 10, -4 }, { 10308, 10, -4 }, { 3649, 10, -4 }, { -7223, 10, -4 }, { -21395, 10, -4 }, { -6843, 10, -4 }, { 17266, 10, -4 }, { 3083, 10, -4 }, { -1672, 10, -4 }, { 2807, 10, -4 }, { -4469, 10, -4 }, { 11515, 10, -4 }, { -274, 10, -4 }, { 3693, 10, -4 }, { -22369, 10, -4 }, { -13209, 10, -4 }, { -25, 10, -2 }, { -26873, 10, -4 }, { -26749, 10, -4 }, { -13198, 10, -4 }, { -16065, 10, -4 }, { 1377, 10, -4 }, { 32377, 10, -4 }, { 16307, 10, -4 }, { 3805, 10, -4 }, { -25054, 10, -4 }, { -31472, 10, -4 }, { -17648, 10, -4 }, { -478, 10, -3 }, { 5757, 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 "0060AFF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64939, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66287, 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 { "10622 236 18339917104698466651", "11456790 92 12607139403895485142", "117089 54 17630343951836157710", "12047536 79 17203315707423365617", "12422481 6 15554447431572319061", "12633046 712 18266723706417089965", "13533116 47 18411135840099468563", "1361 2 17968095356153855895", "13692114 37 18336824295513972282", "13782708 43 18412252957520617965", "13911987 19 17969809513038290020", "15183329 4 18113614629996413205", "15419008 145 11023289575622042238", "15475509 35 18271235114520941505", "15475509 8 17240761740934797293", "15840311 113 9439411250783143107", "16728300 4 18129937885059535127", "17134984 74 18335419135635895706", "17324776 126 17028790045947398994", "19315092 285 18339919316938543874", "19841028 212 18337669715858671770", "20567600 247 18408880772290333631", "20715895 44 9151175367723598630", "20775530 9 18267001904291340702", "208703 8 17988364767540153334", "21475661 188 10807929401262041292", "24893989 43 17700411669845001782", "25222932 49 18412539942439612534", "2838139 119 10375878450727703299", "33382 64 18409442609657392725", "3886686 26 17124814777625309215", "439807 62 18408038499038765743", "46194498 28 17313382369981357021", "5104073 3 17561079190109516321", "6201320 221 18129073725087683263", "6697151 62 17631994426527621345", "70251023 43 18334292106622808629", "7970288 3 17979912718657754346", "9831232 110 18335412517771612455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60973, 10, -2 }, { 1832, 10, -2 }, { 445, 10, -2 }, { 2, 10, 0 }, { 2336, 10, -2 }, { 542, 10, -2 }, { 33, 10, -2 }, { 1558, 10, -2 }, { -632, 10, -2 }, { -584, 10, -2 }, { 6, 10, -1 }, { -34, 10, -2 }, { -134, 10, -2 }, { -292, 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 { 1253395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3535, 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, 15, 85, 117, 63, 101, 94, 105, 112, 21, 42, 23, 78, 62, 51, 16, 113, 116, 47, 107, 58, 45, 119, 79, 95, 14, 81, 9, 30, 96, 52, 49, 98, 35, 106, 102, 38, 118, 77, 28, 54, 10, 66, 39, 90, 24, 103, 86, 44, 104, 110, 88, 59, 109, 27, 65, 87, 34, 26, 37, 41, 91, 114, 80, 73, 67, 115, 82, 19, 5, 100, 111, 17, 83, 22, 75, 13, 92, 18, 25, 84, 43, 40, 97, 6, 31, 53, 60, 68, 48, 46, 3, 57, 64, 12, 72, 8, 70, 108, 56, 76, 71, 99, 20, 4, 89, 69, 61, 74, 33, 29, 11, 55, 36, 7, 32, 93, 50, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.45", "10 -0.39", "11 -0.65", "12 -0.51", "13 -0.57", "14 -0.23", "15 -0.22", "16 -0.88", "17 0.44", "18 0.28", "19 0.58", "2 -0.29", "20 0.12", "21 -0.28", "22 0.37", "23 0.37", "24 0.71", "25 0.63", "26 0.54", "27 0.14", "28 0.1", "29 -0.11", "3 0.18", "30 0.08", "31 0.46", "32 0.28", "37 0.37", "4 -0.08", "40 0.5", "41 0.15", "42 0.15", "46 0.4", "47 0.4", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.22" } }, { 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 { 96, 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 { "13", "1 11 donor", "1 12 acceptor", "1 16 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 13 16 31 cation", "3 6 7 24 anion", "4 10 17 18 19 rings", "5 3 14 15 28 30 rings", "5 4 13 27 29 31 rings", "6 1 10 17 20 21 22 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }