PC-Compounds ::= { { id { id cid 70587067 }, 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 }, element { cl, cl, f, o, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 26, 12, 17, 15, 24, 20, 23, 15, 17, 11, 11, 18, 13, 14, 15, 30, 31, 32, 33, 34, 35, 17, 18, 19, 21, 20, 36, 22, 22, 37, 38, 25, 26, 39, 40, 41, 27, 28, 29, 42, 29, 43 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -39557, 10, -4 }, { -50945, 10, -4 }, { -2861, 10, -3 }, { 14511, 10, -4 }, { 46653, 10, -4 }, { -2858, 10, -3 }, { 40136, 10, -4 }, { 26745, 10, -4 }, { 29468, 10, -4 }, { 32273, 10, -4 }, { 25067, 10, -4 }, { 23296, 10, -4 }, { 18587, 10, -4 }, { 22762, 10, -4 }, { 37493, 10, -4 }, { 7525, 10, -4 }, { 17398, 10, -4 }, { 1142, 10, -3 }, { -5917, 10, -4 }, { -15464, 10, -4 }, { 1873, 10, -4 }, { -11569, 10, -4 }, { -33888, 10, -4 }, { 6037, 10, -3 }, { -39283, 10, -4 }, { -33759, 10, -4 }, { -44552, 10, -4 }, { -3903, 10, -3 }, { -44424, 10, -4 }, { 25031, 10, -4 }, { 18554, 10, -4 }, { 8307, 10, -4 }, { 28693, 10, -4 }, { 26587, 10, -4 }, { 12454, 10, -4 }, { -8777, 10, -4 }, { 4755, 10, -4 }, { -18962, 10, -4 }, { 66579, 10, -4 }, { 62842, 10, -4 }, { 62346, 10, -4 }, { -48764, 10, -4 }, { -38867, 10, -4 } }, y { { -907, 10, -4 }, { -3465, 10, -3 }, { 10099, 10, -4 }, { -1021, 10, -3 }, { -24393, 10, -4 }, { 16656, 10, -4 }, { -8557, 10, -4 }, { 2096, 10, -4 }, { 24274, 10, -4 }, { 31783, 10, -4 }, { 26841, 10, -4 }, { -21258, 10, -4 }, { -32456, 10, -4 }, { -25651, 10, -4 }, { -1725, 10, -3 }, { 11655, 10, -4 }, { 878, 10, -4 }, { 24047, 10, -4 }, { 9169, 10, -4 }, { 19072, 10, -4 }, { 33949, 10, -4 }, { 31465, 10, -4 }, { 4552, 10, -4 }, { -21197, 10, -4 }, { -448, 10, -3 }, { 1456, 10, -4 }, { -16608, 10, -4 }, { -10671, 10, -4 }, { -19704, 10, -4 }, { -41285, 10, -4 }, { -2912, 10, -3 }, { -35417, 10, -4 }, { -1945, 10, -3 }, { -35865, 10, -4 }, { -25563, 10, -4 }, { -455, 10, -4 }, { 43657, 10, -4 }, { 39215, 10, -4 }, { -27567, 10, -4 }, { -23199, 10, -4 }, { -10733, 10, -4 }, { -23662, 10, -4 }, { -12942, 10, -4 } }, z { { -28643, 10, -4 }, { 11775, 10, -4 }, { 19846, 10, -4 }, { 1187, 10, -4 }, { -3719, 10, -4 }, { -6745, 10, -4 }, { 11677, 10, -4 }, { -1394, 10, -3 }, { 15875, 10, -4 }, { -4562, 10, -4 }, { 4423, 10, -4 }, { -457, 10, -4 }, { 8772, 10, -4 }, { -1508, 10, -3 }, { 3458, 10, -4 }, { -3563, 10, -4 }, { -6176, 10, -4 }, { 1524, 10, -4 }, { -6338, 10, -4 }, { -4028, 10, -4 }, { 3834, 10, -4 }, { 1057, 10, -4 }, { -2609, 10, -4 }, { -1173, 10, -4 }, { -11768, 10, -4 }, { 10991, 10, -4 }, { -7326, 10, -4 }, { 15433, 10, -4 }, { 6275, 10, -4 }, { 8087, 10, -4 }, { 19216, 10, -4 }, { 6397, 10, -4 }, { -2187, 10, -3 }, { -16258, 10, -4 }, { -1882, 10, -3 }, { -10515, 10, -4 }, { 7795, 10, -4 }, { 2879, 10, -4 }, { -7527, 10, -4 }, { 9296, 10, -4 }, { -3687, 10, -4 }, { -14459, 10, -4 }, { 26061, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043512BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 948876, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45755, 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 { "10675989 125 16605744022112370300", "114674 6 18117846727213449443", "11552529 35 17201904947662385999", "12553582 1 18341342097611325071", "12633257 1 18270697363409768713", "12788726 201 17908409261152208593", "13140716 1 18341618079483554657", "13911987 19 17901951073401155189", "14787075 74 18334863784223380478", "14790565 3 17688875662507881236", "14863182 85 18119258508358609581", "14955137 171 18060423470006223422", "17349148 13 17750245720593366354", "20028762 73 17479460487606079351", "20775530 9 18113619023553428059", "21315759 227 18260266330714748615", "21796203 349 18124628411637910018", "221490 88 18408885143923339452", "23559900 14 18334003991204249605", "392239 28 18339358540512959146", "4616759 239 17770202883329741154", "463206 1 18334304196944879491", "5309563 4 18410856585927071243", "5486654 36 18338244777961953721", "6669772 16 18124038090533521340", "9709674 26 18334846239102784285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54721, 10, -2 }, { 1091, 10, -2 }, { 467, 10, -2 }, { 165, 10, -2 }, { 75, 10, -2 }, { 79, 10, -2 }, { -56, 10, -2 }, { -1016, 10, -2 }, { 38, 10, -2 }, { 228, 10, -2 }, { 109, 10, -2 }, { -18, 10, -1 }, { -27, 10, -2 }, { 144, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 115788, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 128, 100, 109, 96, 83, 37, 115, 105, 102, 52, 61, 110, 27, 101, 59, 40, 31, 108, 97, 116, 125, 55, 32, 112, 54, 91, 78, 123, 129, 104, 82, 66, 118, 45, 93, 62, 89, 113, 81, 64, 99, 126, 46, 34, 73, 50, 25, 49, 35, 41, 85, 124, 12, 79, 47, 38, 72, 117, 87, 6, 71, 111, 107, 48, 15, 86, 92, 8, 16, 120, 9, 77, 70, 88, 67, 43, 63, 33, 20, 22, 17, 57, 69, 90, 42, 7, 114, 23, 98, 29, 60, 51, 94, 58, 3, 103, 119, 74, 11, 121, 95, 75, 84, 39, 127, 36, 76, 56, 44, 19, 2, 80, 65, 68, 10, 5, 122, 13, 4, 21, 30, 14, 24, 28, 53, 106, 18, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.18", "10 -0.52", "11 0.91", "12 0.34", "15 0.66", "16 0.09", "17 0.63", "18 0.13", "19 -0.15", "2 -0.18", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 0.28", "25 0.18", "26 0.19", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.19", "36 0.15", "37 0.15", "38 0.15", "4 -0.43", "42 0.15", "43 0.15", "5 -0.43", "6 -0.17", "7 -0.57", "8 -0.57", "9 -0.52" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 10 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "3 12 13 14 hydrophobe", "6 16 18 19 20 21 22 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 } } }