PC-Compounds ::= { { id { id cid 1230852 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, n, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 31, 24, 30, 25, 32, 13, 14, 15, 16, 17, 20, 12, 15, 12, 19, 9, 10, 12, 33, 11, 34, 35, 11, 36, 37, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 46, 47, 19, 21, 22, 24, 26, 23, 48, 25, 49, 25, 27, 28, 50, 29, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -29715, 10, -4 }, { 52739, 10, -4 }, { -54706, 10, -4 }, { 3872, 10, -4 }, { 30411, 10, -4 }, { -10204, 10, -4 }, { -34193, 10, -4 }, { -24119, 10, -4 }, { -14379, 10, -4 }, { -35559, 10, -4 }, { -26016, 10, -4 }, { -22719, 10, -4 }, { 10454, 10, -4 }, { 12723, 10, -4 }, { -8986, 10, -4 }, { 2144, 10, -3 }, { 23636, 10, -4 }, { -20467, 10, -4 }, { -33032, 10, -4 }, { 42572, 10, -4 }, { -19375, 10, -4 }, { -44343, 10, -4 }, { -30846, 10, -4 }, { 53786, 10, -4 }, { -43341, 10, -4 }, { 4421, 10, -3 }, { 65931, 10, -4 }, { 56354, 10, -4 }, { 67215, 10, -4 }, { 55943, 10, -4 }, { -29462, 10, -4 }, { -59824, 10, -4 }, { -24212, 10, -4 }, { -5694, 10, -4 }, { -11, 10, -1 }, { -3838, 10, -3 }, { -44613, 10, -4 }, { -26583, 10, -4 }, { -26636, 10, -4 }, { 3172, 10, -4 }, { 14471, 10, -4 }, { 6971, 10, -4 }, { 17211, 10, -4 }, { 26728, 10, -4 }, { 16856, 10, -4 }, { 19139, 10, -4 }, { 30373, 10, -4 }, { -97, 10, -2 }, { -54215, 10, -4 }, { 36065, 10, -4 }, { 74433, 10, -4 }, { 57358, 10, -4 }, { 76669, 10, -4 }, { 6643, 10, -3 }, { 54391, 10, -4 }, { 49433, 10, -4 }, { -20829, 10, -4 }, { -28596, 10, -4 }, { -38716, 10, -4 }, { -52508, 10, -4 }, { -6884, 10, -3 }, { -62475, 10, -4 } }, y { { 38379, 10, -4 }, { 11702, 10, -4 }, { 26256, 10, -4 }, { 189, 10, -4 }, { 9354, 10, -4 }, { -18949, 10, -4 }, { -16715, 10, -4 }, { -39313, 10, -4 }, { -47518, 10, -4 }, { -45585, 10, -4 }, { -57369, 10, -4 }, { -23798, 10, -4 }, { 3272, 10, -4 }, { -3023, 10, -4 }, { -5336, 10, -4 }, { 13783, 10, -4 }, { 7612, 10, -4 }, { 2934, 10, -4 }, { -3324, 10, -4 }, { 3276, 10, -4 }, { 16942, 10, -4 }, { 4802, 10, -4 }, { 2482, 10, -3 }, { 4435, 10, -4 }, { 1874, 10, -3 }, { -4381, 10, -4 }, { -1711, 10, -4 }, { -10527, 10, -4 }, { -9192, 10, -4 }, { 25574, 10, -4 }, { 44467, 10, -4 }, { 30205, 10, -4 }, { -42904, 10, -4 }, { -51671, 10, -4 }, { -42505, 10, -4 }, { -40008, 10, -4 }, { -48121, 10, -4 }, { -65415, 10, -4 }, { -61686, 10, -4 }, { 7188, 10, -4 }, { -6011, 10, -4 }, { -3442, 10, -4 }, { -12902, 10, -4 }, { 15792, 10, -4 }, { 23297, 10, -4 }, { 1717, 10, -3 }, { 4647, 10, -4 }, { 21886, 10, -4 }, { 215, 10, -4 }, { -5754, 10, -4 }, { -722, 10, -4 }, { -16359, 10, -4 }, { -1398, 10, -3 }, { 26919, 10, -4 }, { 3002, 10, -3 }, { 30657, 10, -4 }, { 40941, 10, -4 }, { 55284, 10, -4 }, { 42342, 10, -4 }, { 36325, 10, -4 }, { 36169, 10, -4 }, { 21417, 10, -4 } }, z { { 67, 10, -4 }, { 16666, 10, -4 }, { -856, 10, -4 }, { -296, 10, -4 }, { -465, 10, -4 }, { -1172, 10, -4 }, { -1651, 10, -4 }, { -2139, 10, -4 }, { 6572, 10, -4 }, { 6094, 10, -4 }, { 8948, 10, -4 }, { -1594, 10, -4 }, { -1312, 10, -3 }, { 11015, 10, -4 }, { -747, 10, -4 }, { -11172, 10, -4 }, { 12387, 10, -4 }, { -765, 10, -4 }, { -1232, 10, -4 }, { -3382, 10, -4 }, { -331, 10, -4 }, { -1252, 10, -4 }, { -361, 10, -4 }, { 5183, 10, -4 }, { -823, 10, -4 }, { -1517, 10, -3 }, { 213, 10, -3 }, { -18223, 10, -4 }, { -9573, 10, -4 }, { 15863, 10, -4 }, { 12967, 10, -4 }, { -13569, 10, -4 }, { -12542, 10, -4 }, { 1391, 10, -4 }, { 15722, 10, -4 }, { 15106, 10, -4 }, { 515, 10, -4 }, { 1527, 10, -4 }, { 18967, 10, -4 }, { -20328, 10, -4 }, { -17321, 10, -4 }, { 20342, 10, -4 }, { 9397, 10, -4 }, { -2056, 10, -3 }, { -8175, 10, -4 }, { 15362, 10, -4 }, { 20475, 10, -4 }, { 68, 10, -4 }, { -1599, 10, -4 }, { -22215, 10, -4 }, { 8825, 10, -4 }, { -2733, 10, -3 }, { -11949, 10, -4 }, { 1303, 10, -3 }, { 25732, 10, -4 }, { 8681, 10, -4 }, { 18698, 10, -4 }, { 11632, 10, -4 }, { 18413, 10, -4 }, { -18938, 10, -4 }, { -1193, 10, -3 }, { -19533, 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 "0012C80400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1578487, 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 { 55987, 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 { "10258939 38 17907849949373269496", "10411042 1 17905326583041698307", "107951 10 18341054017138950375", "10835480 77 18131626799439546120", "10940486 97 18188221978134315324", "11377469 6 17241892184363410519", "11763715 3 17612337520263662095", "11796584 16 18411422800546241542", "11991303 11 18186805764261099711", "12128747 34 18202285775757463102", "12236239 1 17676211251598042404", "12788726 201 17828492693006503922", "13583140 156 17631729504100862484", "13911987 19 18262786364859475701", "14068700 686 18053661658131522016", "14117953 113 18189616056047969053", "14790565 3 18122065295177143450", "14844126 61 18262797514182969995", "15042514 8 18265340680314657419", "15131766 46 14853319716651504598", "15183329 4 18270964514744562272", "15230672 131 18263085414721450926", "15351339 4 17841710703614658889", "15439362 3 17758676651486022389", "15927050 60 18411134702371822943", "17492 89 18120942960578732678", "17844677 252 18412267255261485344", "19301679 30 18048045356473822659", "19958102 18 18337948987442598796", "21033648 29 18411134697633347817", "21065201 7 18340766031207719650", "23559900 14 18272932722342014536", "3103668 31 18262511628865865351", "3383291 50 18410013243586647851", "3418910 222 17975417125065902804", "3610482 184 17750538298107971646", "4015057 19 17060330829779511448", "4058900 60 18122351177370607097", "4073 2 18411701011315814282", "4144715 1 18341334491641488504", "44062 13 18411707616517021598", "4408954 64 16304062680932612947", "4409770 3 18334293210945887607", "508706 21 18413110584547890606", "5104073 3 18200880690271028218", "5283173 99 18201157664016718696", "563151 97 18122621648773721301", "59755656 520 18337667521245837213", "6009941 240 18343018892073369202", "6371380 46 18269274561246554238", "6698420 124 18130516232275462505", "6700243 42 17623615129277533742", "79837 15 18410584963404760787", "9896288 288 18334304145679253995", "9981440 41 18263650567913155761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 1518, 10, -2 }, { 633, 10, -2 }, { 134, 10, -2 }, { 2076, 10, -2 }, { 729, 10, -2 }, { 3, 10, -2 }, { -641, 10, -2 }, { 167, 10, -2 }, { -1376, 10, -2 }, { -226, 10, -2 }, { 168, 10, -2 }, { -42, 10, -2 }, { 273, 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 { 1341987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3413, 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 { 3, 25, 18, 6, 12, 20, 19, 13, 27, 32, 14, 31, 5, 16, 17, 24, 11, 8, 15, 30, 10, 7, 23, 4, 26, 1, 29, 21, 22, 9, 28, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "12 0.51", "13 0.37", "14 0.37", "15 0.41", "16 0.37", "17 0.37", "19 0.31", "2 -0.36", "20 0.1", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.84", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.62", "8 0.11" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 15 cation", "3 6 7 12 cation", "4 8 9 10 11 rings", "6 18 19 21 22 23 25 rings", "6 20 24 26 27 28 29 rings", "6 4 5 13 14 16 17 rings", "6 6 7 12 15 18 19 rings" } } }, count { heavy-atom 32, 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 } } }