PC-Compounds ::= { { id { id cid 1153880 }, 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, 63 }, element { f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 18, 21, 26, 29, 27, 29, 12, 18, 48, 19, 20, 21, 9, 10, 23, 30, 11, 30, 13, 14, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 17, 44, 45, 46, 47, 19, 49, 50, 22, 51, 52, 23, 24, 25, 53, 54, 26, 55, 28, 56, 27, 28, 57, 58, 59, 31, 32, 33, 34, 60, 35, 61, 36, 62, 36, 63 }, order { single, double, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 63 }, conformers { { x { { 86734, 10, -4 }, { -15547, 10, -4 }, { 10709, 10, -4 }, { -47206, 10, -4 }, { -31671, 10, -4 }, { -35054, 10, -4 }, { -10125, 10, -4 }, { 25131, 10, -4 }, { 31079, 10, -4 }, { 33281, 10, -4 }, { 45482, 10, -4 }, { -41341, 10, -4 }, { -37112, 10, -4 }, { -5659, 10, -3 }, { -4332, 10, -3 }, { -62766, 10, -4 }, { -58503, 10, -4 }, { -22602, 10, -4 }, { -18346, 10, -4 }, { -1713, 10, -3 }, { 3965, 10, -4 }, { -20698, 10, -4 }, { 10589, 10, -4 }, { -32977, 10, -4 }, { -11636, 10, -4 }, { -35809, 10, -4 }, { -26939, 10, -4 }, { -14749, 10, -4 }, { -44511, 10, -4 }, { 43825, 10, -4 }, { 54879, 10, -4 }, { 52603, 10, -4 }, { 67916, 10, -4 }, { 63363, 10, -4 }, { 78677, 10, -4 }, { 76401, 10, -4 }, { -37839, 10, -4 }, { -26192, 10, -4 }, { -40237, 10, -4 }, { -59406, 10, -4 }, { -60855, 10, -4 }, { -39129, 10, -4 }, { -40669, 10, -4 }, { -73693, 10, -4 }, { -59905, 10, -4 }, { -62547, 10, -4 }, { -62791, 10, -4 }, { -39708, 10, -4 }, { -1289, 10, -3 }, { -26994, 10, -4 }, { -10696, 10, -4 }, { -26053, 10, -4 }, { 6905, 10, -4 }, { 8726, 10, -4 }, { -40137, 10, -4 }, { -213, 10, -3 }, { -7801, 10, -4 }, { -52322, 10, -4 }, { -44879, 10, -4 }, { 42581, 10, -4 }, { 70008, 10, -4 }, { 616, 10, -2 }, { 8883, 10, -3 } }, y { { -616, 10, -3 }, { 7022, 10, -4 }, { -9193, 10, -4 }, { -28066, 10, -4 }, { -45382, 10, -4 }, { 17657, 10, -4 }, { 1403, 10, -4 }, { 12071, 10, -4 }, { 7605, 10, -4 }, { 15323, 10, -4 }, { 12896, 10, -4 }, { 18706, 10, -4 }, { 31585, 10, -4 }, { 17754, 10, -4 }, { 44065, 10, -4 }, { 30256, 10, -4 }, { 42928, 10, -4 }, { 11863, 10, -4 }, { 12686, 10, -4 }, { -10495, 10, -4 }, { 719, 10, -4 }, { -20014, 10, -4 }, { 13329, 10, -4 }, { -18757, 10, -4 }, { -30118, 10, -4 }, { -27736, 10, -4 }, { -37625, 10, -4 }, { -39081, 10, -4 }, { -39267, 10, -4 }, { 8302, 10, -4 }, { 458, 10, -3 }, { -63, 10, -4 }, { 5597, 10, -4 }, { -369, 10, -3 }, { 1971, 10, -4 }, { -2672, 10, -4 }, { 10195, 10, -4 }, { 3258, 10, -3 }, { 31011, 10, -4 }, { 8955, 10, -4 }, { 16354, 10, -4 }, { 45647, 10, -4 }, { 52869, 10, -4 }, { 29414, 10, -4 }, { 30994, 10, -4 }, { 51717, 10, -4 }, { 42895, 10, -4 }, { 22024, 10, -4 }, { 2207, 10, -3 }, { 1305, 10, -3 }, { -15618, 10, -4 }, { -7474, 10, -4 }, { 1581, 10, -3 }, { 21688, 10, -4 }, { -11095, 10, -4 }, { -31182, 10, -4 }, { -46902, 10, -4 }, { -46812, 10, -4 }, { -35817, 10, -4 }, { -987, 10, -4 }, { 9179, 10, -4 }, { -7308, 10, -4 }, { 276, 10, -3 } }, z { { -26463, 10, -4 }, { -5999, 10, -4 }, { 22304, 10, -4 }, { -9515, 10, -4 }, { -15806, 10, -4 }, { 826, 10, -4 }, { 20555, 10, -4 }, { 13062, 10, -4 }, { 191, 10, -3 }, { 23193, 10, -4 }, { 18564, 10, -4 }, { -12155, 10, -4 }, { -19301, 10, -4 }, { -10982, 10, -4 }, { -13024, 10, -4 }, { -472, 10, -3 }, { -12069, 10, -4 }, { 2816, 10, -4 }, { 1732, 10, -3 }, { 25593, 10, -4 }, { 19379, 10, -4 }, { 14544, 10, -4 }, { 14119, 10, -4 }, { 8003, 10, -4 }, { 10874, 10, -4 }, { -2083, 10, -4 }, { -5676, 10, -4 }, { 621, 10, -4 }, { -18191, 10, -4 }, { 5836, 10, -4 }, { -2489, 10, -4 }, { -15444, 10, -4 }, { 2366, 10, -4 }, { -23543, 10, -4 }, { -5734, 10, -4 }, { -18688, 10, -4 }, { -1813, 10, -3 }, { -19303, 10, -4 }, { -29807, 10, -4 }, { -507, 10, -3 }, { -20997, 10, -4 }, { -3012, 10, -4 }, { -18989, 10, -4 }, { -4942, 10, -4 }, { 5837, 10, -4 }, { -6922, 10, -4 }, { -22166, 10, -4 }, { 8725, 10, -4 }, { 186, 10, -2 }, { 2403, 10, -3 }, { 32859, 10, -4 }, { 3121, 10, -3 }, { 4133, 10, -4 }, { 20934, 10, -4 }, { 10769, 10, -4 }, { 16025, 10, -4 }, { -2222, 10, -4 }, { -16709, 10, -4 }, { -28588, 10, -4 }, { -19556, 10, -4 }, { 12415, 10, -4 }, { -3363, 10, -3 }, { -196, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00119B5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 69028, 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 { 55979, 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 { "10190206 1 18335404786941236583", "10369192 42 18115027395017165117", "10952577 141 18041569026711533660", "11200772 48 18409731737875506221", "11211813 163 18336257951480994838", "11410812 94 18335417994229623380", "11991303 11 18408322164348278277", "12717326 150 15984559814247177630", "12788726 201 18045471318823222571", "12977781 61 17773863376196946976", "1361 87 17989491827203930976", "13690498 29 18337398252318086218", "13757389 114 18334854987988440685", "14004919 189 14189567572356608437", "14294032 229 18260271824484160345", "14930077 153 18041852829676069117", "15131766 46 15647051585854264420", "15198563 99 18264473144581744285", "15444296 9 18130233756803811655", "15629462 23 16988846077637658001", "15664458 18 18334564777749675095", "15803439 3 18269263574450978143", "17627616 140 18339654356539575346", "18603816 31 16056881355727354759", "21033650 10 18260824933875903979", "21223535 225 17458635544935910724", "21307412 95 18130516253876892292", "21772528 278 16298678208707440536", "22393880 68 18342173397543582170", "244849 19 17130122411925076841", "24771750 20 17978220566336041349", "25025965 108 16054634877874009374", "3610482 184 17821726117923030200", "44880568 143 18409168853207015644", "484985 159 17632309994263377747", "508706 21 18338520854059960154", "563151 40 18408600345433472955", "6608658 132 17749378257110811453", "6697151 62 17131826544038719336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 1966, 10, -2 }, { 569, 10, -2 }, { 261, 10, -2 }, { 4255, 10, -2 }, { 279, 10, -2 }, { -32, 10, -2 }, { -1058, 10, -2 }, { 1557, 10, -2 }, { -166, 10, -1 }, { 32, 10, -1 }, { 211, 10, -2 }, { 29, 10, -2 }, { 189, 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 { 1470556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 19, 58, 14, 98, 7, 100, 40, 132, 116, 109, 126, 90, 50, 37, 123, 26, 117, 54, 74, 141, 2, 129, 88, 130, 139, 35, 119, 101, 135, 151, 149, 71, 137, 85, 68, 77, 142, 120, 53, 8, 82, 11, 112, 46, 49, 127, 87, 55, 104, 83, 36, 84, 147, 48, 21, 146, 62, 95, 105, 24, 63, 121, 61, 80, 94, 115, 72, 38, 131, 56, 29, 81, 114, 67, 34, 27, 10, 32, 107, 73, 106, 3, 136, 76, 110, 150, 44, 103, 86, 41, 102, 78, 6, 45, 140, 47, 113, 138, 75, 43, 134, 60, 69, 148, 9, 93, 31, 124, 16, 99, 144, 91, 118, 25, 92, 28, 65, 33, 111, 30, 42, 22, 133, 96, 5, 17, 13, 145, 70, 97, 52, 51, 108, 143, 39, 18, 64, 12, 20, 125, 59, 4, 79, 57, 122, 128, 23, 89, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.3", "18 0.57", "19 0.36", "2 -0.57", "20 0.44", "21 0.57", "22 -0.14", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.57", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "48 0.37", "5 -0.36", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 0.58", "9 -0.71" } }, { 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 { 118, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 9 11 30 cation", "5 4 5 26 27 29 rings", "5 8 9 10 11 30 rings", "6 12 13 14 15 16 17 rings", "6 22 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, 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 2 } } }