PC-Compound ::= { id { id cid 4504257 }, 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, 54, 55 }, element { br, s, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 32, 32, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 18, 29, 14, 20, 16, 17, 23, 34, 27, 47, 33, 35, 33, 12, 16, 18, 18, 28, 13, 15, 37, 14, 17, 16, 21, 22, 19, 20, 24, 26, 23, 38, 25, 39, 27, 30, 40, 27, 31, 41, 29, 32, 33, 31, 42, 43, 44, 45, 46, 48, 49, 50, 36, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 15, below 37, 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, 54, 55 }, conformers { { x { { 3826, 10, -4 }, { -2374, 10, -3 }, { 36928, 10, -4 }, { 11741, 10, -4 }, { 29045, 10, -4 }, { -1843, 10, -3 }, { -12642, 10, -4 }, { -51446, 10, -4 }, { -59059, 10, -4 }, { 1248, 10, -4 }, { -1589, 10, -3 }, { 6146, 10, -4 }, { 20868, 10, -4 }, { 2435, 10, -3 }, { 1217, 10, -4 }, { 11994, 10, -4 }, { 31452, 10, -4 }, { -11665, 10, -4 }, { 45262, 10, -4 }, { 47293, 10, -4 }, { -6393, 10, -4 }, { 4204, 10, -4 }, { -11016, 10, -4 }, { 5619, 10, -3 }, { -417, 10, -4 }, { 60246, 10, -4 }, { -8027, 10, -4 }, { -2967, 10, -3 }, { -35705, 10, -4 }, { 69131, 10, -4 }, { 71153, 10, -4 }, { -36566, 10, -4 }, { -49469, 10, -4 }, { -32575, 10, -4 }, { -64887, 10, -4 }, { -64695, 10, -4 }, { 3289, 10, -4 }, { -8676, 10, -4 }, { 10079, 10, -4 }, { 54841, 10, -4 }, { 61921, 10, -4 }, { 77673, 10, -4 }, { 81255, 10, -4 }, { -42207, 10, -4 }, { -29401, 10, -4 }, { -4348, 10, -3 }, { -9678, 10, -4 }, { -35181, 10, -4 }, { -37082, 10, -4 }, { -36528, 10, -4 }, { -69394, 10, -4 }, { -70677, 10, -4 }, { -7482, 10, -3 }, { -60167, 10, -4 }, { -58642, 10, -4 } }, y { { -27739, 10, -4 }, { 7874, 10, -4 }, { 18924, 10, -4 }, { 32023, 10, -4 }, { -15093, 10, -4 }, { -40356, 10, -4 }, { -45369, 10, -4 }, { 4458, 10, -4 }, { 23798, 10, -4 }, { 13836, 10, -4 }, { 29235, 10, -4 }, { 1761, 10, -4 }, { 3546, 10, -4 }, { 14455, 10, -4 }, { -10677, 10, -4 }, { 21523, 10, -4 }, { -506, 10, -3 }, { 18164, 10, -4 }, { -641, 10, -4 }, { 11114, 10, -4 }, { -19855, 10, -4 }, { -13134, 10, -4 }, { -31485, 10, -4 }, { -8113, 10, -4 }, { -24763, 10, -4 }, { 15375, 10, -4 }, { -33939, 10, -4 }, { 29715, 10, -4 }, { 19038, 10, -4 }, { -3803, 10, -4 }, { 7895, 10, -4 }, { 41411, 10, -4 }, { 16385, 10, -4 }, { -38525, 10, -4 }, { 665, 10, -4 }, { -12642, 10, -4 }, { 239, 10, -3 }, { -18086, 10, -4 }, { -6021, 10, -4 }, { -17244, 10, -4 }, { 24466, 10, -4 }, { -9576, 10, -4 }, { 11182, 10, -4 }, { 46805, 10, -4 }, { 48417, 10, -4 }, { 38305, 10, -4 }, { -45475, 10, -4 }, { -28854, 10, -4 }, { -46451, 10, -4 }, { -39192, 10, -4 }, { 8316, 10, -4 }, { -191, 10, -4 }, { -1578, 10, -3 }, { -20365, 10, -4 }, { -12012, 10, -4 } }, z { { -37481, 10, -4 }, { 5277, 10, -4 }, { -3989, 10, -4 }, { -11205, 10, -4 }, { 17616, 10, -4 }, { 8606, 10, -4 }, { -17852, 10, -4 }, { 935, 10, -3 }, { -546, 10, -4 }, { 57, 10, -4 }, { -6985, 10, -4 }, { 6902, 10, -4 }, { 5651, 10, -4 }, { -114, 10, -3 }, { 319, 10, -4 }, { -4991, 10, -4 }, { 11069, 10, -4 }, { -1279, 10, -4 }, { 8029, 10, -4 }, { 645, 10, -4 }, { 7559, 10, -4 }, { -13084, 10, -4 }, { 1399, 10, -4 }, { 12474, 10, -4 }, { -19245, 10, -4 }, { -2285, 10, -4 }, { -12003, 10, -4 }, { -6162, 10, -4 }, { 144, 10, -4 }, { 9507, 10, -4 }, { 2154, 10, -4 }, { -11984, 10, -4 }, { 271, 10, -3 }, { 8558, 10, -4 }, { 12496, 10, -4 }, { 19712, 10, -4 }, { 1748, 10, -3 }, { 18043, 10, -4 }, { -1884, 10, -3 }, { 18203, 10, -4 }, { -7993, 10, -4 }, { 12933, 10, -4 }, { -111, 10, -4 }, { -4309, 10, -4 }, { -16394, 10, -4 }, { -1988, 10, -3 }, { -27117, 10, -4 }, { 12972, 10, -4 }, { 14592, 10, -4 }, { -1626, 10, -4 }, { 1891, 10, -3 }, { 3237, 10, -4 }, { 22399, 10, -4 }, { 13409, 10, -4 }, { 28815, 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 "0044BAC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 974718, 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 { 61014, 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 { "102385 1 17412162627881257376", "10815517 723 18058441175074816135", "11093857 5 18192454990980555593", "11115154 58 17265771442319934423", "11488393 25 17771352967527903423", "11524674 6 17846499240009352759", "11991303 11 18410849962791784102", "12156800 1 18192176947013055582", "12202916 173 18259990392805321539", "12422481 6 18200327635268369043", "12597179 24 17988926643609235270", "12633046 712 17324355702117361423", "12788726 201 18265875008168291834", "14117953 113 18408606972773492109", "14790565 3 18263922138516433384", "14866123 147 18336260227703249570", "15131766 46 15503808380152148804", "15274700 242 17969198145722894578", "15276724 80 18265613363260983772", "15849732 13 18333732407932639556", "15968369 26 17977664204229884935", "16728300 4 17750781156532583690", "18681886 176 18335695044367341104", "21133410 90 17488469761899204745", "21583282 1 17459485518072668492", "21796203 349 17973478600387893161", "23559900 14 17615965513413766133", "238918 7 18273225200782597951", "24771293 8 18341342128815488451", "25019877 29 18202286913638765629", "4403749 210 18334002874739820177", "4461854 278 18341345461251784443", "469060 322 14490469828792930362", "46939830 39 17460579554349592103", "563151 248 17561361807663143381", "59025328 239 16262877259956477710", "6669772 16 18058729092207032806", "6691757 9 17843937344285123922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69961, 10, -2 }, { 1418, 10, -2 }, { 529, 10, -2 }, { 196, 10, -2 }, { 671, 10, -2 }, { 311, 10, -2 }, { 161, 10, -2 }, { -691, 10, -2 }, { -804, 10, -2 }, { -629, 10, -2 }, { 285, 10, -2 }, { -55, 10, -2 }, { 219, 10, -2 }, { 102, 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 { 1529011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3884, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 42, 28, 48, 19, 43, 22, 40, 12, 37, 49, 46, 55, 50, 45, 38, 26, 33, 27, 13, 31, 51, 36, 41, 54, 35, 32, 25, 52, 47, 14, 30, 39, 24, 34, 29, 53, 9, 21, 23, 5, 15, 17, 4, 11, 7, 18, 20, 8, 3, 16, 6, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.11", "10 -0.42", "11 -0.57", "12 0.58", "13 -0.12", "14 0.09", "15 -0.14", "16 0.62", "17 0.47", "18 0.44", "19 0.09", "2 -0.08", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.11", "26 -0.15", "27 0.08", "28 0.05", "29 -0.05", "3 -0.16", "30 -0.15", "31 -0.15", "32 0.18", "33 0.81", "34 0.28", "35 0.28", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.45", "5 -0.57", "6 -0.36", "7 -0.53", "8 -0.43", "9 -0.57" } }, { 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 { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "5 10 12 13 14 16 rings", "5 2 11 18 28 29 rings", "6 15 21 22 23 25 27 rings", "6 19 20 24 26 30 31 rings", "6 3 13 14 17 19 20 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }