PC-Compounds ::= { { id { id cid 13958226 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 13, 19, 16, 24, 19, 23, 15, 50, 21, 58, 22, 59, 24, 31, 14, 25, 44, 17, 47, 48, 20, 30, 56, 27, 69, 70, 33, 73, 74, 14, 15, 34, 18, 35, 16, 36, 17, 37, 18, 38, 39, 40, 21, 41, 21, 22, 42, 43, 23, 26, 45, 46, 27, 49, 29, 51, 52, 53, 54, 55, 28, 57, 32, 60, 61, 62, 63, 64, 65, 66, 67, 32, 33, 68, 71, 72 }, order { 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, 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, 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 } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 13, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 18, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 3, bottom 21, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 21, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 19, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 23, bottom 20, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 7, bottom 27, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 11, top 24, bottom 28, below 57, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 836, 10, -3 }, { -18087, 10, -4 }, { 28682, 10, -4 }, { -6583, 10, -4 }, { 22779, 10, -4 }, { 63172, 10, -4 }, { -4086, 10, -3 }, { -1009, 10, -4 }, { -30307, 10, -4 }, { 47665, 10, -4 }, { -10539, 10, -4 }, { -68345, 10, -4 }, { 3326, 10, -4 }, { 656, 10, -4 }, { -9337, 10, -4 }, { -21118, 10, -4 }, { -24208, 10, -4 }, { -11499, 10, -4 }, { 22554, 10, -4 }, { 42727, 10, -4 }, { 27353, 10, -4 }, { 49376, 10, -4 }, { 42848, 10, -4 }, { -27374, 10, -4 }, { 2052, 10, -4 }, { 48905, 10, -4 }, { -23921, 10, -4 }, { -25154, 10, -4 }, { 369, 10, -4 }, { 46525, 10, -4 }, { -44487, 10, -4 }, { -37469, 10, -4 }, { -57051, 10, -4 }, { 10805, 10, -4 }, { 9375, 10, -4 }, { -12223, 10, -4 }, { -29864, 10, -4 }, { -31364, 10, -4 }, { -8622, 10, -4 }, { -13858, 10, -4 }, { 25831, 10, -4 }, { 45755, 10, -4 }, { 22748, 10, -4 }, { 5263, 10, -4 }, { 45288, 10, -4 }, { 46732, 10, -4 }, { -39103, 10, -4 }, { -3262, 10, -3 }, { -26822, 10, -4 }, { -14687, 10, -4 }, { 12388, 10, -4 }, { -4521, 10, -4 }, { 53823, 10, -4 }, { 54409, 10, -4 }, { 38718, 10, -4 }, { 57515, 10, -4 }, { -31192, 10, -4 }, { 26214, 10, -4 }, { 6712, 10, -3 }, { -16463, 10, -4 }, { -25612, 10, -4 }, { -9916, 10, -4 }, { 7078, 10, -4 }, { 2684, 10, -4 }, { 36133, 10, -4 }, { 50488, 10, -4 }, { 52314, 10, -4 }, { -40721, 10, -4 }, { -998, 10, -3 }, { -8755, 10, -4 }, { -5954, 10, -3 }, { -55489, 10, -4 }, { -76503, 10, -4 }, { -70833, 10, -4 } }, y { { 2495, 10, -4 }, { -5766, 10, -4 }, { -479, 10, -4 }, { 4179, 10, -4 }, { -20041, 10, -4 }, { -4814, 10, -4 }, { -11801, 10, -4 }, { 37939, 10, -4 }, { 28875, 10, -4 }, { -16214, 10, -4 }, { -33431, 10, -4 }, { -11341, 10, -4 }, { 1517, 10, -3 }, { 23928, 10, -4 }, { 13032, 10, -4 }, { 7496, 10, -4 }, { 16246, 10, -4 }, { 18759, 10, -4 }, { 2673, 10, -4 }, { -6642, 10, -4 }, { -6809, 10, -4 }, { -8547, 10, -4 }, { 115, 10, -3 }, { -15241, 10, -4 }, { 46747, 10, -4 }, { -22844, 10, -4 }, { -29404, 10, -4 }, { -3017, 10, -3 }, { 61331, 10, -4 }, { -10699, 10, -4 }, { -14791, 10, -4 }, { -22986, 10, -4 }, { -7999, 10, -4 }, { 1982, 10, -3 }, { 23093, 10, -4 }, { 22639, 10, -4 }, { 7377, 10, -4 }, { 11059, 10, -4 }, { 9217, 10, -4 }, { 25342, 10, -4 }, { 12768, 10, -4 }, { 344, 10, -3 }, { -379, 10, -3 }, { 40153, 10, -4 }, { 11584, 10, -4 }, { -533, 10, -4 }, { 27019, 10, -4 }, { 34446, 10, -4 }, { -14986, 10, -4 }, { 3442, 10, -4 }, { 45265, 10, -4 }, { 44829, 10, -4 }, { -29921, 10, -4 }, { -23469, 10, -4 }, { -26319, 10, -4 }, { -18151, 10, -4 }, { -36384, 10, -4 }, { -25819, 10, -4 }, { -5425, 10, -4 }, { -25663, 10, -4 }, { -4066, 10, -3 }, { 63414, 10, -4 }, { 64032, 10, -4 }, { 67826, 10, -4 }, { -88, 10, -2 }, { -17944, 10, -4 }, { -1473, 10, -4 }, { -24755, 10, -4 }, { -33352, 10, -4 }, { -43029, 10, -4 }, { -10525, 10, -4 }, { 2845, 10, -4 }, { -5985, 10, -4 }, { -21143, 10, -4 } }, z { { 4264, 10, -4 }, { 445, 10, -3 }, { 1563, 10, -3 }, { 27853, 10, -4 }, { -5183, 10, -4 }, { 4239, 10, -4 }, { 6106, 10, -4 }, { 101, 10, -4 }, { 752, 10, -4 }, { -18608, 10, -4 }, { 9129, 10, -4 }, { -2795, 10, -4 }, { 857, 10, -3 }, { -3809, 10, -4 }, { 17016, 10, -4 }, { 8858, 10, -4 }, { -3419, 10, -4 }, { -11799, 10, -4 }, { 3107, 10, -4 }, { -8663, 10, -4 }, { -7947, 10, -4 }, { 5226, 10, -4 }, { 15202, 10, -4 }, { 9714, 10, -4 }, { -11041, 10, -4 }, { 10794, 10, -4 }, { 4906, 10, -4 }, { -10341, 10, -4 }, { -7133, 10, -4 }, { -32001, 10, -4 }, { -6907, 10, -4 }, { -14932, 10, -4 }, { -11339, 10, -4 }, { 15154, 10, -4 }, { -10428, 10, -4 }, { 21453, 10, -4 }, { 15516, 10, -4 }, { -9887, 10, -4 }, { -1644, 10, -3 }, { -20243, 10, -4 }, { 248, 10, -4 }, { -11898, 10, -4 }, { -17417, 10, -4 }, { 7832, 10, -4 }, { 12799, 10, -4 }, { 25316, 10, -4 }, { 5552, 10, -4 }, { -7461, 10, -4 }, { 20674, 10, -4 }, { 33175, 10, -4 }, { -14401, 10, -4 }, { -1958, 10, -3 }, { 4036, 10, -4 }, { 20261, 10, -4 }, { 12683, 10, -4 }, { -1679, 10, -3 }, { 9276, 10, -4 }, { -12211, 10, -4 }, { 13105, 10, -4 }, { -15297, 10, -4 }, { -13501, 10, -4 }, { -3994, 10, -4 }, { 1093, 10, -4 }, { -15637, 10, -4 }, { -34836, 10, -4 }, { -39192, 10, -4 }, { -33144, 10, -4 }, { -25143, 10, -4 }, { 19304, 10, -4 }, { 6205, 10, -4 }, { -21708, 10, -4 }, { -11021, 10, -4 }, { -5745, 10, -4 }, { -4105, 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 "00D4FC5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 673851, 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 { 116835, 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 { "11477941 20 18047792323550541356", "12553582 1 18336842964497072411", "12788726 201 18187644652561272018", "13004483 165 18338503192774221738", "13757389 114 18052561879842351301", "14068700 675 18201151139797417377", "14394314 77 18408600336395035065", "14910302 57 18127981806460139702", "15439362 3 17974562808598936165", "15475509 8 18412549782615628337", "17357779 13 18272358815283618447", "1813 80 18412268371235167709", "20600515 1 18340771541012515306", "23557571 272 18342735209156408032", "23559900 14 18125148579633033897", "255183 313 18126014758620493505", "2838139 119 12540687137326533023", "3027735 51 18340486656185712763", "4280585 95 18337098077248980090", "46194498 28 17974836574351469863", "469060 322 18411709780668692995", "5080951 261 18054478371658412026", "5081480 168 17896588665361194613", "613672 6 18411704321950070714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61313, 10, -2 }, { 1171, 10, -2 }, { 546, 10, -2 }, { 196, 10, -2 }, { 294, 10, -2 }, { 965, 10, -2 }, { -47, 10, -2 }, { -1106, 10, -2 }, { -294, 10, -2 }, { -218, 10, -2 }, { -176, 10, -2 }, { 182, 10, -2 }, { -54, 10, -2 }, { -5, 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 { 1251343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3502, 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, 36, 44, 12, 23, 33, 50, 60, 18, 43, 58, 48, 31, 59, 46, 16, 25, 30, 54, 11, 9, 34, 45, 32, 20, 19, 51, 40, 21, 57, 6, 47, 56, 4, 55, 10, 28, 8, 2, 53, 37, 41, 5, 39, 38, 52, 3, 13, 24, 42, 15, 17, 29, 26, 49, 35, 22, 7, 27, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 -0.9", "11 -0.99", "12 -0.99", "13 0.28", "14 0.27", "15 0.28", "16 0.28", "17 0.27", "19 0.56", "2 -0.56", "20 0.27", "21 0.28", "22 0.28", "23 0.28", "24 0.56", "25 0.27", "27 0.27", "28 0.14", "3 -0.56", "30 0.27", "31 -0.06", "32 -0.29", "33 0.41", "4 -0.68", "44 0.36", "47 0.36", "48 0.36", "5 -0.68", "50 0.4", "56 0.36", "58 0.4", "59 0.4", "6 -0.68", "68 0.15", "69 0.36", "7 -0.36", "70 0.36", "73 0.36", "74 0.36", "8 -0.9", "9 -0.99" } }, { 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 { 112, 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 { "23", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 13 14 15 16 17 18 rings", "6 3 19 20 21 22 23 rings", "6 7 24 27 28 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }