PC-Compounds ::= { { id { id cid 52762765 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 14, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 25, 30, 13, 16, 20, 7, 8, 18, 10, 16, 43, 10, 17, 15, 33, 34, 11, 13, 35, 36, 19, 16, 37, 38, 13, 14, 39, 40, 20, 41, 42, 23, 24, 21, 44, 45, 46, 47, 22, 48, 25, 22, 49, 50, 26, 51, 27, 52, 28, 29, 53, 29, 54, 31, 55, 56, 31, 32, 57, 58, 59, 60 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -50465, 10, -4 }, { 7082, 10, -4 }, { 28469, 10, -4 }, { -34594, 10, -4 }, { 28244, 10, -4 }, { 23232, 10, -4 }, { 22721, 10, -4 }, { 20929, 10, -4 }, { 16616, 10, -4 }, { 20266, 10, -4 }, { 29247, 10, -4 }, { -8931, 10, -4 }, { 5152, 10, -4 }, { -14263, 10, -4 }, { 11942, 10, -4 }, { 26875, 10, -4 }, { 19721, 10, -4 }, { 41242, 10, -4 }, { 14811, 10, -4 }, { -2832, 10, -3 }, { 14265, 10, -4 }, { 11811, 10, -4 }, { 16673, 10, -4 }, { -1127, 10, -4 }, { -34656, 10, -4 }, { 8334, 10, -4 }, { -9467, 10, -4 }, { -29524, 10, -4 }, { -4737, 10, -4 }, { -50481, 10, -4 }, { -38691, 10, -4 }, { -62376, 10, -4 }, { 15014, 10, -4 }, { 2789, 10, -3 }, { 13288, 10, -4 }, { 18655, 10, -4 }, { 32457, 10, -4 }, { 3743, 10, -3 }, { -8931, 10, -4 }, { -15331, 10, -4 }, { -14424, 10, -4 }, { -7592, 10, -4 }, { 24485, 10, -4 }, { 2166, 10, -3 }, { 47418, 10, -4 }, { 40363, 10, -4 }, { 46734, 10, -4 }, { 12442, 10, -4 }, { 11931, 10, -4 }, { 749, 10, -3 }, { 26836, 10, -4 }, { -4951, 10, -4 }, { 12017, 10, -4 }, { -19674, 10, -4 }, { -19683, 10, -4 }, { -11238, 10, -4 }, { -36682, 10, -4 }, { -60915, 10, -4 }, { -71238, 10, -4 }, { -64405, 10, -4 } }, y { { 36, 10, -4 }, { 41833, 10, -4 }, { 18377, 10, -4 }, { 24193, 10, -4 }, { -19578, 10, -4 }, { 482, 10, -3 }, { -19613, 10, -4 }, { -25385, 10, -4 }, { 30757, 10, -4 }, { -7676, 10, -4 }, { 27912, 10, -4 }, { 33028, 10, -4 }, { 35714, 10, -4 }, { 19738, 10, -4 }, { -15132, 10, -4 }, { 16582, 10, -4 }, { -31818, 10, -4 }, { -13668, 10, -4 }, { -7945, 10, -4 }, { 16559, 10, -4 }, { -32089, 10, -4 }, { -20151, 10, -4 }, { -7231, 10, -4 }, { -13522, 10, -4 }, { 3726, 10, -4 }, { 228, 10, -3 }, { -4012, 10, -4 }, { -6188, 10, -4 }, { 3889, 10, -4 }, { -14862, 10, -4 }, { -16956, 10, -4 }, { -23621, 10, -4 }, { -34106, 10, -4 }, { -29284, 10, -4 }, { 21876, 10, -4 }, { 3856, 10, -3 }, { 36794, 10, -4 }, { 25039, 10, -4 }, { 33222, 10, -4 }, { 41325, 10, -4 }, { 19973, 10, -4 }, { 11612, 10, -4 }, { 4548, 10, -4 }, { -41226, 10, -4 }, { -20419, 10, -4 }, { -4218, 10, -4 }, { -11806, 10, -4 }, { 1128, 10, -4 }, { -41591, 10, -4 }, { -20363, 10, -4 }, { -8381, 10, -4 }, { -19623, 10, -4 }, { 8435, 10, -4 }, { -2831, 10, -4 }, { -5866, 10, -4 }, { 11283, 10, -4 }, { -25774, 10, -4 }, { -32743, 10, -4 }, { -18531, 10, -4 }, { -26637, 10, -4 } }, z { { 1588, 10, -4 }, { -14729, 10, -4 }, { -2549, 10, -3 }, { 7679, 10, -4 }, { 6838, 10, -4 }, { -7025, 10, -4 }, { -6169, 10, -4 }, { 17903, 10, -4 }, { 4445, 10, -4 }, { -12955, 10, -4 }, { -3599, 10, -4 }, { 735, 10, -4 }, { -4221, 10, -4 }, { -4555, 10, -4 }, { 24242, 10, -4 }, { -13449, 10, -4 }, { -12218, 10, -4 }, { 9246, 10, -4 }, { -2579, 10, -3 }, { 376, 10, -4 }, { -25053, 10, -4 }, { -3184, 10, -3 }, { 34718, 10, -4 }, { 19644, 10, -4 }, { -3858, 10, -4 }, { 40598, 10, -4 }, { 25524, 10, -4 }, { -11929, 10, -4 }, { 36001, 10, -4 }, { -6854, 10, -4 }, { -13666, 10, -4 }, { -6136, 10, -4 }, { 14834, 10, -4 }, { 25448, 10, -4 }, { 9911, 10, -4 }, { 11862, 10, -4 }, { -9156, 10, -4 }, { 31, 10, -2 }, { 11694, 10, -4 }, { -2496, 10, -4 }, { -15515, 10, -4 }, { -1479, 10, -4 }, { 3054, 10, -4 }, { -7132, 10, -4 }, { 15273, 10, -4 }, { 14697, 10, -4 }, { -54, 10, -4 }, { -31258, 10, -4 }, { -29765, 10, -4 }, { -41802, 10, -4 }, { 38392, 10, -4 }, { 11504, 10, -4 }, { 48753, 10, -4 }, { 22044, 10, -4 }, { -16427, 10, -4 }, { 40585, 10, -4 }, { -19617, 10, -4 }, { -12019, 10, -4 }, { -10072, 10, -4 }, { 4195, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0325188D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 906925, 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 { 40597, 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 { "11421498 54 16701201766156528453", "12156800 1 16692138715395321872", "12539773 59 16812359935299041137", "13773456 73 8430322372738268847", "14114206 34 17316791796577567661", "15721738 202 17986975101091552603", "19026451 147 18335692875687768503", "20567600 347 18115864285777749777", "20600515 1 17760047793440222457", "20764821 26 17751670773240596000", "238 59 18193013705373770212", "35225 105 16522422481377146732", "4409770 3 17393080574027850836" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63482, 10, -2 }, { 809, 10, -2 }, { 472, 10, -2 }, { 392, 10, -2 }, { 1471, 10, -2 }, { 234, 10, -2 }, { -356, 10, -2 }, { -428, 10, -2 }, { 176, 10, -2 }, { -184, 10, -2 }, { 301, 10, -2 }, { -324, 10, -2 }, { -76, 10, -2 }, { -107, 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 { 1325776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3598, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 41, 77, 13, 38, 21, 92, 15, 100, 18, 26, 5, 73, 40, 59, 27, 83, 17, 14, 8, 58, 68, 62, 67, 39, 65, 102, 72, 95, 4, 10, 54, 1, 63, 60, 61, 6, 23, 22, 93, 52, 7, 28, 24, 78, 19, 96, 29, 33, 82, 45, 12, 94, 53, 34, 47, 16, 87, 51, 98, 36, 32, 49, 79, 107, 20, 35, 42, 11, 101, 9, 90, 64, 37, 88, 44, 25, 105, 57, 81, 70, 2, 108, 43, 48, 80, 85, 104, 30, 55, 86, 71, 66, 76, 106, 31, 97, 99, 91, 50, 103, 74, 46, 75, 56, 89, 84, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.08", "10 0.12", "11 0.06", "12 0.06", "13 0.45", "14 0.06", "15 -0.14", "16 0.57", "17 -0.15", "18 0.37", "19 -0.15", "2 -0.57", "20 0.59", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.14", "31 -0.15", "32 0.18", "4 -0.57", "43 0.37", "44 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 0.1", "8 0.51", "9 0.06" } }, { 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 { 12, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 1 25 28 30 31 rings", "6 15 23 24 26 27 29 rings", "6 7 10 17 19 21 22 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 87 } } }