PC-Compounds ::= { { id { id cid 26181564 }, 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 }, element { s, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 9, 10, 16, 18, 21, 30, 17, 8, 17, 33, 9, 11, 8, 9, 12, 13, 11, 19, 20, 14, 32, 15, 34, 15, 35, 38, 17, 36, 37, 21, 24, 25, 39, 26, 40, 23, 23, 27, 28, 41, 27, 42, 26, 43, 44, 45, 29, 46, 31, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 28, ltop 22, lbottom 46, right 29, rtop 47, rbottom 31, parity opposite, type planar } }, 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 }, conformers { { x { { -5842, 10, -4 }, { 13136, 10, -4 }, { 9526, 10, -4 }, { 40581, 10, -4 }, { 22583, 10, -4 }, { 2398, 10, -4 }, { 20107, 10, -4 }, { 27832, 10, -4 }, { 637, 10, -3 }, { -17742, 10, -4 }, { -11411, 10, -4 }, { 25633, 10, -4 }, { 41082, 10, -4 }, { 38884, 10, -4 }, { 46609, 10, -4 }, { 19914, 10, -4 }, { 29018, 10, -4 }, { 1134, 10, -4 }, { -31677, 10, -4 }, { -19329, 10, -4 }, { -622, 10, -4 }, { -23312, 10, -4 }, { -12845, 10, -4 }, { -9334, 10, -4 }, { -3928, 10, -3 }, { -33207, 10, -4 }, { -21556, 10, -4 }, { -36062, 10, -4 }, { -38107, 10, -4 }, { 6916, 10, -4 }, { -51397, 10, -4 }, { 1988, 10, -3 }, { 12893, 10, -4 }, { 47765, 10, -4 }, { 43199, 10, -4 }, { 26145, 10, -4 }, { 13258, 10, -4 }, { 56928, 10, -4 }, { -36488, 10, -4 }, { -14689, 10, -4 }, { -1456, 10, -3 }, { -82, 10, -2 }, { -50083, 10, -4 }, { -39283, 10, -4 }, { -29604, 10, -4 }, { -4458, 10, -3 }, { -29916, 10, -4 }, { 16089, 10, -4 }, { 4803, 10, -4 }, { -904, 10, -4 }, { -54112, 10, -4 }, { -59336, 10, -4 }, { -50929, 10, -4 } }, y { { 1991, 10, -3 }, { -29776, 10, -4 }, { -31287, 10, -4 }, { -15856, 10, -4 }, { -119, 10, -3 }, { 22299, 10, -4 }, { 18558, 10, -4 }, { 8053, 10, -4 }, { 20338, 10, -4 }, { 22574, 10, -4 }, { 23602, 10, -4 }, { 2761, 10, -3 }, { 6599, 10, -4 }, { 26157, 10, -4 }, { 15651, 10, -4 }, { -19794, 10, -4 }, { -12169, 10, -4 }, { -26287, 10, -4 }, { 23676, 10, -4 }, { 2581, 10, -3 }, { -27051, 10, -4 }, { -19122, 10, -4 }, { -23469, 10, -4 }, { -21939, 10, -4 }, { 2586, 10, -3 }, { 26917, 10, -4 }, { -18358, 10, -4 }, { -15394, 10, -4 }, { -12, 10, -1 }, { -31781, 10, -4 }, { -8141, 10, -4 }, { 35964, 10, -4 }, { 281, 10, -4 }, { -1208, 10, -4 }, { 33221, 10, -4 }, { -24744, 10, -4 }, { -12968, 10, -4 }, { 14537, 10, -4 }, { 22853, 10, -4 }, { 26644, 10, -4 }, { -2423, 10, -3 }, { -21438, 10, -4 }, { 26732, 10, -4 }, { 28609, 10, -4 }, { -14998, 10, -4 }, { -15291, 10, -4 }, { -11622, 10, -4 }, { -35287, 10, -4 }, { -21835, 10, -4 }, { -39064, 10, -4 }, { -14937, 10, -4 }, { -8477, 10, -4 }, { 2029, 10, -4 } }, z { { -13938, 10, -4 }, { 15851, 10, -4 }, { -11724, 10, -4 }, { 11994, 10, -4 }, { 8003, 10, -4 }, { 10385, 10, -4 }, { -6041, 10, -4 }, { -1089, 10, -4 }, { -1971, 10, -4 }, { -1749, 10, -4 }, { 10674, 10, -4 }, { -15101, 10, -4 }, { -5197, 10, -4 }, { -19209, 10, -4 }, { -14258, 10, -4 }, { 23196, 10, -4 }, { 13817, 10, -4 }, { 10131, 10, -4 }, { -3084, 10, -4 }, { 22152, 10, -4 }, { -3685, 10, -4 }, { -124, 10, -3 }, { -9371, 10, -4 }, { 18263, 10, -4 }, { 8432, 10, -4 }, { 20896, 10, -4 }, { 12577, 10, -4 }, { -716, 10, -3 }, { -20092, 10, -4 }, { -25738, 10, -4 }, { -25726, 10, -4 }, { -19024, 10, -4 }, { 10709, 10, -4 }, { -1883, 10, -4 }, { -26241, 10, -4 }, { 30725, 10, -4 }, { 28597, 10, -4 }, { -17461, 10, -4 }, { -12782, 10, -4 }, { 31938, 10, -4 }, { -2003, 10, -3 }, { 29058, 10, -4 }, { 7618, 10, -4 }, { 29743, 10, -4 }, { 19074, 10, -4 }, { -39, 10, -3 }, { -27207, 10, -4 }, { -30585, 10, -4 }, { -29814, 10, -4 }, { -28143, 10, -4 }, { -33861, 10, -4 }, { -18199, 10, -4 }, { -29737, 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 "018F7FBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025045, 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 { 50823, 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 { "104564 63 18266754638760284632", "10675989 125 18120632881267900469", "11513181 2 18130512933239854711", "12156800 1 17632005373760169241", "12788726 201 18272369823500900517", "1361 2 16678907755324159597", "15297060 5 17845367756697968058", "16752209 62 18342458191881178732", "17138139 8 18270665597810704541", "20764821 26 18198924534019323894", "27425 322 15141503763433690301", "3027735 51 18129677386354619951", "35225 105 17916047740229047921", "469060 322 17392161106732628931", "6287921 2 17195448482661767569", "6669772 16 18045528356194667582", "7226269 152 17687464976995528112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61424, 10, -2 }, { 779, 10, -2 }, { 52, 10, -1 }, { 259, 10, -2 }, { 98, 10, -2 }, { 68, 10, -2 }, { 19, 10, -2 }, { -3, 10, 0 }, { 355, 10, -2 }, { -1, 10, 0 }, { -5, 10, -1 }, { -91, 10, -2 }, { 67, 10, -2 }, { -363, 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 { 132719, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3378, 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, 79, 48, 117, 97, 8, 96, 78, 122, 44, 131, 133, 106, 66, 2, 100, 154, 120, 9, 91, 105, 18, 55, 112, 107, 108, 4, 59, 114, 116, 24, 15, 71, 11, 6, 17, 137, 90, 101, 77, 113, 132, 13, 57, 87, 29, 126, 124, 141, 21, 99, 130, 92, 39, 51, 40, 127, 142, 7, 74, 73, 60, 123, 103, 14, 148, 121, 75, 118, 20, 47, 104, 26, 85, 22, 54, 139, 82, 144, 41, 52, 88, 63, 145, 119, 25, 146, 3, 70, 72, 83, 42, 102, 128, 89, 135, 84, 110, 134, 19, 143, 136, 12, 5, 115, 150, 43, 109, 67, 23, 61, 65, 16, 10, 81, 125, 151, 129, 30, 64, 95, 86, 58, 93, 62, 33, 153, 94, 69, 111, 56, 98, 53, 35, 140, 80, 149, 38, 50, 68, 34, 46, 152, 138, 31, 28, 147, 27, 37, 45, 32, 49, 76, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.34", "17 0.57", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.03", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.18", "29 -0.29", "3 -0.36", "30 0.28", "31 0.14", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 -0.57", "7 0.05", "8 0.12", "9 0.33" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 9 10 11 rings", "6 10 11 19 20 25 26 rings", "6 18 21 22 23 24 27 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }