PC-Compounds ::= { { id { id cid 1181 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 10, 12, 14, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28 }, aid2 { 7, 9, 10, 11, 9, 13, 14, 15, 13, 16, 17, 18, 23, 24, 21, 36, 22, 37, 25, 26, 41, 29, 42, 43, 44, 24, 26, 27, 26, 29, 39, 22, 23, 30, 24, 31, 25, 32, 33, 34, 35, 28, 38, 29, 40 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 21, above 5, top 22, bottom 23, below 30, parity any, type tetrahedral }, tetrahedral { center 22, above 6, top 21, bottom 24, below 31, parity any, type tetrahedral }, tetrahedral { center 23, above 4, top 21, bottom 25, below 32, parity any, type tetrahedral }, tetrahedral { center 24, above 4, top 19, bottom 22, below 33, 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 }, conformers { { x { { -28175, 10, -4 }, { -42276, 10, -4 }, { -30206, 10, -4 }, { 8251, 10, -4 }, { 11909, 10, -4 }, { 25655, 10, -4 }, { -13521, 10, -4 }, { 35431, 10, -4 }, { -29743, 10, -4 }, { -38459, 10, -4 }, { -30519, 10, -4 }, { 60865, 10, -4 }, { -36029, 10, -4 }, { -44447, 10, -4 }, { -54526, 10, -4 }, { -24334, 10, -4 }, { -16933, 10, -4 }, { -40062, 10, -4 }, { 29636, 10, -4 }, { 4809, 10, -3 }, { 9529, 10, -4 }, { 22295, 10, -4 }, { 4798, 10, -4 }, { 18526, 10, -4 }, { -1014, 10, -3 }, { 37505, 10, -4 }, { 32643, 10, -4 }, { 42765, 10, -4 }, { 51473, 10, -4 }, { 2379, 10, -4 }, { 30695, 10, -4 }, { 10168, 10, -4 }, { 14343, 10, -4 }, { -13061, 10, -4 }, { -15687, 10, -4 }, { 3435, 10, -4 }, { 18223, 10, -4 }, { 26444, 10, -4 }, { 53878, 10, -4 }, { 44857, 10, -4 }, { -40361, 10, -4 }, { -49028, 10, -4 }, { -20994, 10, -4 }, { -11996, 10, -4 } }, y { { 20317, 10, -4 }, { -5498, 10, -4 }, { -26182, 10, -4 }, { 7043, 10, -4 }, { 26797, 10, -4 }, { -1058, 10, -4 }, { 24092, 10, -4 }, { -23014, 10, -4 }, { 4514, 10, -4 }, { 27089, 10, -4 }, { 24149, 10, -4 }, { -6083, 10, -4 }, { -19984, 10, -4 }, { -6089, 10, -4 }, { -1918, 10, -4 }, { -40506, 10, -4 }, { -17399, 10, -4 }, { -26696, 10, -4 }, { -2154, 10, -4 }, { -14563, 10, -4 }, { 15059, 10, -4 }, { 7493, 10, -4 }, { 18406, 10, -4 }, { -388, 10, -4 }, { 20964, 10, -4 }, { -13886, 10, -4 }, { 7665, 10, -4 }, { 6877, 10, -4 }, { -5048, 10, -4 }, { 878, 10, -3 }, { 14348, 10, -4 }, { 27075, 10, -4 }, { -10192, 10, -4 }, { 29396, 10, -4 }, { 12098, 10, -4 }, { 31465, 10, -4 }, { -7133, 10, -4 }, { 16554, 10, -4 }, { -22907, 10, -4 }, { 14771, 10, -4 }, { 36683, 10, -4 }, { 136, 10, -3 }, { -4671, 10, -3 }, { -18758, 10, -4 } }, z { { -10836, 10, -4 }, { -9707, 10, -4 }, { 7523, 10, -4 }, { 1085, 10, -4 }, { 30723, 10, -4 }, { 31066, 10, -4 }, { -5105, 10, -4 }, { 7713, 10, -4 }, { -7872, 10, -4 }, { -343, 10, -4 }, { -25159, 10, -4 }, { -26796, 10, -4 }, { -6219, 10, -4 }, { -25714, 10, -4 }, { -1819, 10, -4 }, { 2875, 10, -4 }, { 10324, 10, -4 }, { 18823, 10, -4 }, { -1072, 10, -4 }, { -9468, 10, -4 }, { 23197, 10, -4 }, { 20291, 10, -4 }, { 9165, 10, -4 }, { 7844, 10, -4 }, { 83, 10, -2 }, { -31, 10, -3 }, { -1044, 10, -3 }, { -19103, 10, -4 }, { -18965, 10, -4 }, { 28651, 10, -4 }, { 18678, 10, -4 }, { 5102, 10, -4 }, { 1042, 10, -3 }, { 14633, 10, -4 }, { 11535, 10, -4 }, { 31662, 10, -4 }, { 32608, 10, -4 }, { -10512, 10, -4 }, { -91, 10, -2 }, { -26218, 10, -4 }, { -1088, 10, -4 }, { -30159, 10, -4 }, { 97, 10, -2 }, { 18691, 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 "0000049D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -10087, 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 { 91424, 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 { "10366900 7 18342168977742867727", "10577160 103 18118136985994548452", "10794284 68 14691194486048987800", "10928967 22 18201712972775148687", "11488393 25 17915738885205291912", "12363563 72 17346309354783710132", "12788726 201 17771351876690151592", "13103583 49 15625959641371238471", "14251757 5 18334581235087919607", "14932701 244 15793163547243911683", "14950920 106 14548730746545908543", "1813 80 16056614152974603436", "20603629 256 16271630295699440472", "20693207 138 18342164583822518197", "21591331 117 18057911162492098051", "23559900 14 18337947999447490333", "3117164 225 10951506838284915972", "312425 83 17532654521044960958", "5283178 26 17915758637327304143", "574716 61 16660358169086069695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51035, 10, -2 }, { 1164, 10, -2 }, { 356, 10, -2 }, { 285, 10, -2 }, { 318, 10, -2 }, { 127, 10, -2 }, { -6, 10, -1 }, { 556, 10, -2 }, { 829, 10, -2 }, { -407, 10, -2 }, { -115, 10, -2 }, { 183, 10, -2 }, { -104, 10, -2 }, { 236, 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 { 1011847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3043, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 57, 13, 78, 91, 127, 30, 33, 27, 99, 42, 120, 108, 66, 48, 59, 17, 61, 79, 7, 113, 104, 115, 21, 65, 128, 102, 32, 35, 3, 125, 46, 101, 73, 45, 130, 2, 121, 138, 131, 6, 95, 41, 54, 76, 19, 62, 89, 5, 11, 18, 81, 137, 83, 87, 58, 86, 22, 51, 14, 88, 119, 77, 134, 39, 50, 4, 24, 94, 90, 105, 9, 55, 112, 52, 8, 43, 124, 116, 40, 106, 122, 85, 129, 29, 80, 15, 37, 126, 44, 109, 70, 98, 20, 96, 103, 97, 111, 60, 68, 123, 100, 110, 69, 93, 118, 36, 34, 67, 136, 28, 84, 10, 25, 64, 16, 132, 72, 139, 92, 133, 26, 47, 82, 71, 49, 12, 31, 56, 63, 23, 75, 53, 74, 135, 114, 117, 107 } } } } }, 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 1.51", "10 -0.77", "11 -0.7", "12 -0.57", "13 -0.54", "14 -0.77", "15 -0.7", "16 -0.77", "17 -0.77", "18 -0.7", "19 -0.47", "2 1.51", "20 -0.49", "21 0.28", "22 0.28", "23 0.28", "24 0.58", "25 0.28", "26 0.69", "27 -0.04", "28 -0.14", "29 0.62", "3 1.51", "36 0.4", "37 0.4", "38 0.15", "39 0.37", "4 -0.56", "40 0.15", "41 0.5", "42 0.5", "43 0.5", "44 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.57", "9 -0.54" } }, { 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 { 9, 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 { "18", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 20 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "4 3 16 17 18 anion", "5 4 21 22 23 24 rings", "6 19 20 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }