PC-Compounds ::= { { id { id cid 31645 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 15, 15, 10, 13, 14, 8, 10, 9, 10, 15, 16, 17, 8, 9, 11, 12, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, double, double, 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 } }, 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 }, conformers { { x { { 14989, 10, -4 }, { 16934, 10, -4 }, { -25749, 10, -4 }, { -25277, 10, -4 }, { -5189, 10, -4 }, { 35825, 10, -4 }, { -4349, 10, -4 }, { -17923, 10, -4 }, { 1268, 10, -4 }, { -18375, 10, -4 }, { 3457, 10, -4 }, { -25385, 10, -4 }, { -39991, 10, -4 }, { -19182, 10, -4 }, { 22156, 10, -4 }, { 44877, 10, -4 }, { 41915, 10, -4 }, { 3131, 10, -4 }, { 1401, 10, -3 }, { -543, 10, -4 }, { -35984, 10, -4 }, { -21416, 10, -4 }, { -24808, 10, -4 }, { -44311, 10, -4 }, { -45276, 10, -4 }, { -42061, 10, -4 }, { -11289, 10, -4 }, { -14755, 10, -4 }, { -26147, 10, -4 }, { 49707, 10, -4 }, { 39594, 10, -4 }, { 5246, 10, -3 }, { 46686, 10, -4 }, { 49488, 10, -4 }, { 34647, 10, -4 } }, y { { 4104, 10, -4 }, { -9813, 10, -4 }, { -17978, 10, -4 }, { 5302, 10, -4 }, { -6924, 10, -4 }, { -4282, 10, -4 }, { 16954, 10, -4 }, { 16613, 10, -4 }, { 4777, 10, -4 }, { -5939, 10, -4 }, { 2961, 10, -3 }, { 29202, 10, -4 }, { -17884, 10, -4 }, { -30545, 10, -4 }, { -3867, 10, -4 }, { -12109, 10, -4 }, { 2778, 10, -4 }, { 34134, 10, -4 }, { 2813, 10, -3 }, { 36721, 10, -4 }, { 27104, 10, -4 }, { 34042, 10, -4 }, { 36139, 10, -4 }, { -27941, 10, -4 }, { -11802, 10, -4 }, { -13869, 10, -4 }, { -32625, 10, -4 }, { -30335, 10, -4 }, { -38992, 10, -4 }, { -19684, 10, -4 }, { -17079, 10, -4 }, { -5438, 10, -4 }, { -4563, 10, -4 }, { 9645, 10, -4 }, { 8488, 10, -4 } }, z { { -6035, 10, -4 }, { 12363, 10, -4 }, { -1349, 10, -4 }, { 1546, 10, -4 }, { -3722, 10, -4 }, { -27, 10, -4 }, { -808, 10, -4 }, { 1648, 10, -4 }, { -3404, 10, -4 }, { -1171, 10, -4 }, { -594, 10, -4 }, { 4622, 10, -4 }, { 1298, 10, -4 }, { -4319, 10, -4 }, { 2939, 10, -4 }, { 8266, 10, -4 }, { -11253, 10, -4 }, { 9372, 10, -4 }, { -309, 10, -3 }, { -7898, 10, -4 }, { 6435, 10, -4 }, { 13601, 10, -4 }, { -3824, 10, -4 }, { 91, 10, -3 }, { -6125, 10, -4 }, { 1128, 10, -3 }, { 299, 10, -3 }, { -14338, 10, -4 }, { -4036, 10, -4 }, { 2026, 10, -4 }, { 1644, 10, -3 }, { 12467, 10, -4 }, { -17812, 10, -4 }, { -7358, 10, -4 }, { -1706, 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 "00007B9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 576575, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10616163 171 18410575042183631942", "10989021 7 18268149936322479885", "11357001 24 18411418397587129923", "11578080 2 17751051765411275828", "11680986 33 18269258222774624729", "12173636 292 18051970321011044140", "12500047 106 18268702806050915696", "12553582 1 18339358694414863191", "13140716 1 18268999842200295259", "13538477 17 18262515884397226692", "14420673 8 17762896568503153122", "14787075 74 17901382613299311876", "15042514 8 18337956671165425689", "15279307 12 18117275857071036018", "15375462 189 18186522107013377443", "15669948 3 18409449150686609374", "16752209 62 18338502080773337335", "16945 1 18413111645530977581", "17804303 29 18272654566725962905", "18186145 218 12252178537804501222", "19422 9 18260831471359485750", "20510252 161 18057324989888098585", "20645477 70 17762327412115903615", "20871998 184 18273495658782669919", "21634736 98 18191030195298180110", "21650355 55 18339633465073881104", "22112679 90 18198362816916668641", "23184049 29 18340204206055824701", "23402539 116 18271794701900059613", "23557571 272 18202010923757446748", "23559900 14 18056764222442481102", "23598294 1 18337950099738959979", "257057 1 18125150782892948311", "2748010 2 18269258226937456933", "3091708 16 8917108034089656977", "58807428 26 17979643329501957753", "7097593 13 17828191104951037178", "7364860 26 17908986848074339973", "77492 1 17967541138327766388", "81228 2 18412827975767722611", "84936 182 11099780468961881518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31819, 10, -2 }, { 699, 10, -2 }, { 328, 10, -2 }, { 85, 10, -2 }, { 641, 10, -2 }, { 86, 10, -2 }, { 3, 10, -2 }, { -351, 10, -2 }, { 31, 10, -2 }, { -347, 10, -2 }, { 8, 10, -2 }, { 64, 10, -2 }, { -9, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 646243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 29, 14, 27, 13, 28, 20, 5, 24, 26, 10, 30, 22, 23, 9, 25, 21, 8, 6, 18, 2, 11, 19, 15, 3, 17, 16, 7, 12, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.23", "10 0.72", "11 0.14", "12 0.14", "13 0.37", "14 0.37", "15 0.78", "16 0.3", "17 0.3", "2 -0.57", "3 -0.84", "4 -0.62", "5 -0.62", "6 -0.66", "7 -0.14", "8 0.17", "9 0.39" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { 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 { "3", "1 2 acceptor", "4 3 4 5 10 cation", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 1 } } }