PC-Compounds ::= { { id { id cid 7187734 }, 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 { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 12, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 15, 8, 15, 30, 9, 11, 32, 7, 10, 7, 8, 13, 11, 14, 10, 17, 19, 15, 16, 28, 29, 18, 31, 20, 33, 23, 24, 21, 34, 20, 35, 22, 36, 37, 22, 38, 39, 25, 40, 26, 41, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -25842, 10, -4 }, { 30234, 10, -4 }, { 8422, 10, -4 }, { -32096, 10, -4 }, { -20768, 10, -4 }, { -1257, 10, -3 }, { -19854, 10, -4 }, { 1095, 10, -4 }, { -32885, 10, -4 }, { -27315, 10, -4 }, { -26122, 10, -4 }, { 26016, 10, -4 }, { -19684, 10, -4 }, { 766, 10, -3 }, { 2211, 10, -3 }, { 36464, 10, -4 }, { -39267, 10, -4 }, { -13118, 10, -4 }, { -28216, 10, -4 }, { 555, 10, -4 }, { -40098, 10, -4 }, { -34585, 10, -4 }, { 49898, 10, -4 }, { 32502, 10, -4 }, { 59574, 10, -4 }, { 42176, 10, -4 }, { 55712, 10, -4 }, { 29746, 10, -4 }, { 17304, 10, -4 }, { 3078, 10, -4 }, { -30343, 10, -4 }, { -36338, 10, -4 }, { 1819, 10, -3 }, { -4361, 10, -3 }, { -18651, 10, -4 }, { -23938, 10, -4 }, { 5653, 10, -4 }, { -45048, 10, -4 }, { -35232, 10, -4 }, { 53012, 10, -4 }, { 21984, 10, -4 }, { 70113, 10, -4 }, { 3917, 10, -3 }, { 63245, 10, -4 } }, y { { 15782, 10, -4 }, { 19861, 10, -4 }, { 1115, 10, -3 }, { -5739, 10, -4 }, { -1518, 10, -4 }, { 20259, 10, -4 }, { 7834, 10, -4 }, { 21563, 10, -4 }, { -15824, 10, -4 }, { -13517, 10, -4 }, { 6401, 10, -4 }, { -2469, 10, -4 }, { 30774, 10, -4 }, { 33409, 10, -4 }, { 10855, 10, -4 }, { -9915, 10, -4 }, { -27881, 10, -4 }, { 42618, 10, -4 }, { -23548, 10, -4 }, { 43936, 10, -4 }, { -378, 10, -2 }, { -35636, 10, -4 }, { -7798, 10, -4 }, { -18784, 10, -4 }, { -14696, 10, -4 }, { -25681, 10, -4 }, { -23637, 10, -4 }, { -358, 10, -4 }, { -8961, 10, -4 }, { 2776, 10, -4 }, { 29866, 10, -4 }, { -735, 10, -3 }, { 35271, 10, -4 }, { -29625, 10, -4 }, { 50816, 10, -4 }, { -22016, 10, -4 }, { 53167, 10, -4 }, { -47207, 10, -4 }, { -43369, 10, -4 }, { -845, 10, -4 }, { -20425, 10, -4 }, { -13102, 10, -4 }, { -32639, 10, -4 }, { -29005, 10, -4 } }, z { { -21234, 10, -4 }, { -5614, 10, -4 }, { -438, 10, -3 }, { -1595, 10, -3 }, { 9341, 10, -4 }, { 3816, 10, -4 }, { 38, 10, -3 }, { 1386, 10, -4 }, { -6315, 10, -4 }, { 6261, 10, -4 }, { -13396, 10, -4 }, { -13654, 10, -4 }, { 9577, 10, -4 }, { 4726, 10, -4 }, { -7457, 10, -4 }, { -5761, 10, -4 }, { -9294, 10, -4 }, { 12917, 10, -4 }, { 15966, 10, -4 }, { 10492, 10, -4 }, { 459, 10, -4 }, { 13082, 10, -4 }, { -8516, 10, -4 }, { 4148, 10, -4 }, { -121, 10, -3 }, { 11455, 10, -4 }, { 8775, 10, -4 }, { -23762, 10, -4 }, { -15151, 10, -4 }, { -6538, 10, -4 }, { 11507, 10, -4 }, { -25038, 10, -4 }, { 3202, 10, -4 }, { -191, 10, -2 }, { 17404, 10, -4 }, { 25844, 10, -4 }, { 13099, 10, -4 }, { -1766, 10, -4 }, { 20683, 10, -4 }, { -1626, 10, -3 }, { 6319, 10, -4 }, { -3291, 10, -4 }, { 19234, 10, -4 }, { 14467, 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 "006DAD1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870276, 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 { 45703, 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 { "114674 6 17760653963364239218", "11552529 35 18266173938377084858", "12107183 9 18127998458470495819", "12293681 25 18122596574427047445", "12788726 201 18196926674109973881", "13140716 1 18412832373608713240", "13631057 29 18335990835186635878", "14508693 111 18333726897785102370", "14659021 117 18267289955231844312", "14844126 61 18342172211489114330", "14863182 85 16966337163092878781", "14866123 147 18339366267206447721", "15163728 17 8142098566852616730", "15250474 111 18118400645288639946", "16728300 4 17898029944721980921", "19315092 285 17554892444533908263", "19319366 153 17760658357769852852", "20775530 9 18260834842434241358", "21796203 349 17980230743637147874", "23559900 14 17969493999764639647", "23728640 28 18052263899057687729", "3383291 50 18196658402237167243", "345986 75 17772771578457022203", "445580 42 18337114440816064505", "4616759 239 17984967217139972450", "463206 1 18192155003946674338", "469060 322 17703213109677080903", "5309563 4 18269842088954591650", "57527585 103 17170146700950650874", "613672 6 18269254885410774042", "6376802 90 18115565103068187868", "6669772 16 17549546657860290436", "6673363 416 18271259296495924692", "6697151 62 18058158609323546285", "6700243 42 16228558122237105807", "86090 222 17254290427411457570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 1056, 10, -2 }, { 601, 10, -2 }, { 152, 10, -2 }, { 1453, 10, -2 }, { 359, 10, -2 }, { -23, 10, -2 }, { -135, 10, -1 }, { -37, 10, -2 }, { -46, 10, -1 }, { 297, 10, -2 }, { -84, 10, -2 }, { -8, 10, -2 }, { -63, 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 { 116882, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2802, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 35, 23, 32, 45, 34, 12, 43, 31, 21, 2, 42, 22, 10, 37, 17, 3, 18, 30, 16, 39, 28, 25, 15, 38, 14, 4, 29, 20, 40, 13, 19, 27, 26, 9, 8, 44, 7, 11, 33, 41, 36, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.18", "11 0.63", "12 0.2", "13 -0.15", "14 -0.15", "15 0.57", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.55", "30 0.37", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.63", "6 0.09", "7 0.36", "8 0.12", "9 0.12" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 16 23 24 25 26 27 rings", "6 4 5 7 9 10 11 rings", "6 6 8 13 14 18 20 rings", "6 9 10 17 19 21 22 rings" } } }, count { heavy-atom 27, 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 8 } } }