PC-Compounds ::= { { id { id cid 68556881 }, 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 { o, o, o, o, o, o, o, o, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 9, 16, 10, 15, 11, 12, 41, 14, 45, 12, 14, 16, 10, 11, 12, 14, 34, 13, 17, 18, 19, 20, 21, 22, 35, 23, 36, 25, 37, 26, 38, 28, 29, 27, 39, 27, 40, 25, 26, 30, 42, 43, 44, 31, 46, 32, 47, 48, 49, 50, 33, 51, 33, 52, 53 }, order { single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 14, below 34, parity any, 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, 51, 52, 53 }, conformers { { x { { 13552, 10, -4 }, { -22054, 10, -4 }, { -7994, 10, -4 }, { -1966, 10, -4 }, { 2646, 10, -4 }, { 16679, 10, -4 }, { -15304, 10, -4 }, { 3433, 10, -4 }, { 1765, 10, -4 }, { -9771, 10, -4 }, { 259, 10, -4 }, { 6367, 10, -4 }, { 8726, 10, -4 }, { -8015, 10, -4 }, { -32082, 10, -4 }, { 12871, 10, -4 }, { 278, 10, -3 }, { 22605, 10, -4 }, { -37397, 10, -4 }, { -36983, 10, -4 }, { 25557, 10, -4 }, { 10711, 10, -4 }, { 30538, 10, -4 }, { -52515, 10, -4 }, { -47613, 10, -4 }, { -472, 10, -2 }, { 2459, 10, -3 }, { 27125, 10, -4 }, { 35903, 10, -4 }, { -63455, 10, -4 }, { 3904, 10, -3 }, { 47816, 10, -4 }, { 49385, 10, -4 }, { -10914, 10, -4 }, { -8023, 10, -4 }, { 27492, 10, -4 }, { -33673, 10, -4 }, { -33039, 10, -4 }, { 6082, 10, -4 }, { 41343, 10, -4 }, { 1302, 10, -4 }, { -51671, 10, -4 }, { -50942, 10, -4 }, { 30765, 10, -4 }, { 382, 10, -3 }, { 19185, 10, -4 }, { 35134, 10, -4 }, { -59226, 10, -4 }, { -70034, 10, -4 }, { -69715, 10, -4 }, { 40263, 10, -4 }, { 55876, 10, -4 }, { 58662, 10, -4 } }, y { { -3969, 10, -4 }, { 914, 10, -4 }, { 10425, 10, -4 }, { 21523, 10, -4 }, { -2291, 10, -3 }, { 8991, 10, -4 }, { -14463, 10, -4 }, { -12474, 10, -4 }, { 3847, 10, -4 }, { -6088, 10, -4 }, { 12878, 10, -4 }, { 114, 10, -2 }, { 24985, 10, -4 }, { -14611, 10, -4 }, { -2246, 10, -4 }, { -11605, 10, -4 }, { 3756, 10, -3 }, { 23758, 10, -4 }, { 7587, 10, -4 }, { -15292, 10, -4 }, { -1911, 10, -3 }, { 48909, 10, -4 }, { 35108, 10, -4 }, { -8669, 10, -4 }, { 4376, 10, -4 }, { -18503, 10, -4 }, { 47684, 10, -4 }, { -2767, 10, -3 }, { -17609, 10, -4 }, { -12095, 10, -4 }, { -34731, 10, -4 }, { -2467, 10, -3 }, { -3323, 10, -3 }, { -134, 10, -2 }, { 38636, 10, -4 }, { 14095, 10, -4 }, { 17785, 10, -4 }, { -23049, 10, -4 }, { 58702, 10, -4 }, { 34152, 10, -4 }, { 26336, 10, -4 }, { 12126, 10, -4 }, { -287, 10, -2 }, { 56521, 10, -4 }, { -28614, 10, -4 }, { -28979, 10, -4 }, { -11063, 10, -4 }, { -15248, 10, -4 }, { -3507, 10, -4 }, { -20189, 10, -4 }, { -41397, 10, -4 }, { -23506, 10, -4 }, { -38727, 10, -4 } }, z { { -5611, 10, -4 }, { -12544, 10, -4 }, { 12767, 10, -4 }, { -24415, 10, -4 }, { -22191, 10, -4 }, { -27011, 10, -4 }, { -33296, 10, -4 }, { 13234, 10, -4 }, { -8444, 10, -4 }, { -11034, 10, -4 }, { 3954, 10, -4 }, { -20851, 10, -4 }, { 5767, 10, -4 }, { -23478, 10, -4 }, { -3752, 10, -4 }, { 5534, 10, -4 }, { 6786, 10, -4 }, { 6432, 10, -4 }, { 4591, 10, -4 }, { -316, 10, -3 }, { 732, 10, -3 }, { 8469, 10, -4 }, { 8116, 10, -4 }, { 1412, 10, -3 }, { 13527, 10, -4 }, { 5777, 10, -4 }, { 9135, 10, -4 }, { 18221, 10, -4 }, { -1914, 10, -4 }, { 23658, 10, -4 }, { 19888, 10, -4 }, { -248, 10, -4 }, { 10653, 10, -4 }, { -3003, 10, -4 }, { 6253, 10, -4 }, { 579, 10, -3 }, { 4132, 10, -4 }, { -9663, 10, -4 }, { 9257, 10, -4 }, { 866, 10, -3 }, { -32312, 10, -4 }, { 19974, 10, -4 }, { 6139, 10, -4 }, { 10451, 10, -4 }, { -30084, 10, -4 }, { 25524, 10, -4 }, { -10548, 10, -4 }, { 33248, 10, -4 }, { 25376, 10, -4 }, { 19751, 10, -4 }, { 28375, 10, -4 }, { -7435, 10, -4 }, { 1195, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0416185100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1105436, 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 { 61043, 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 17473805248480412032", "10794284 68 17981356433375208800", "11578080 2 18041266704348410517", "11763715 3 18121240696427920994", "12160290 23 17265507177334648056", "12422481 6 17417527986868113874", "12788726 201 18120948200412440450", "133893 2 17909509017460849222", "13540713 5 17773588511475539519", "13583140 156 18337381742907107157", "14020679 6 17980207710070385380", "14713325 29 17693652620277367730", "14955137 171 18342184323397245878", "15219462 58 18045249221621692825", "15475509 35 18114477737744659363", "17980427 26 18124032592077946925", "1813 80 18201428135007472902", "19319366 153 18263092166245412540", "20101258 96 18196641896667312512", "20600515 1 17974297512700083421", "20739085 24 18201999915328953794", "21033648 29 16844727496184268459", "23419403 2 18041260111140346692", "23559900 14 17821447972226345335", "244849 19 17896016854921824743", "3380486 145 17980720992905431148", "3552219 110 18116731625207452726", "376196 1 17054719119842160896", "394222 165 17986121922574550753", "469060 322 17912047639354380750", "513202 73 17769372721601662342", "563151 40 17762630877124112004", "56638632 33 18187083953160606435", "57527573 199 17549819985067541845", "6086070 43 18272080592246023765", "6703917 75 17470466486622626536", "79837 15 17329984106723921192", "86090 222 17385728040651094731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63217, 10, -2 }, { 955, 10, -2 }, { 565, 10, -2 }, { 252, 10, -2 }, { 1085, 10, -2 }, { 656, 10, -2 }, { 19, 10, -1 }, { -944, 10, -2 }, { -717, 10, -2 }, { -875, 10, -2 }, { -284, 10, -2 }, { 9, 10, -1 }, { -103, 10, -2 }, { -62, 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 { 1379312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3391, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 103, 40, 42, 16, 41, 59, 50, 13, 65, 52, 12, 27, 94, 109, 81, 47, 39, 43, 77, 54, 10, 106, 26, 58, 23, 9, 104, 24, 79, 56, 37, 25, 30, 53, 83, 29, 110, 11, 8, 108, 105, 14, 98, 95, 80, 96, 46, 61, 71, 64, 7, 91, 44, 88, 34, 60, 111, 48, 5, 22, 20, 75, 85, 70, 35, 51, 86, 93, 84, 90, 36, 32, 68, 4, 78, 45, 17, 74, 38, 49, 6, 62, 28, 15, 33, 101, 92, 97, 57, 107, 67, 2, 76, 31, 63, 102, 66, 55, 69, 72, 99, 3, 73, 82, 89, 87, 21, 18, 100 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.43", "10 0.34", "11 0.42", "12 0.66", "13 0.09", "14 0.66", "15 0.08", "16 0.63", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.5", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "46 0.15", "47 0.15", "5 -0.65", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.57", "8 -0.57", "9 0.4" } }, { 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 { 1, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 4 6 12 anion", "3 5 7 14 anion", "6 13 17 18 22 23 27 rings", "6 15 19 20 24 25 26 rings", "6 21 28 29 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }