PC-Compounds ::= { { id { id cid 17579079 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 28, 28, 29 }, aid2 { 16, 17, 16, 14, 15, 22, 29, 25, 44, 27, 45, 27, 12, 14, 16, 15, 18, 36, 12, 13, 30, 31, 32, 33, 15, 34, 35, 17, 19, 20, 21, 22, 37, 23, 27, 24, 38, 26, 25, 39, 25, 40, 28, 41, 29, 42, 43 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 17, ltop 1, lbottom 14, right 19, rtop 37, rbottom 22, 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 }, conformers { { x { { 25905, 10, -4 }, { -3498, 10, -4 }, { 37068, 10, -4 }, { -21165, 10, -4 }, { 61729, 10, -4 }, { -73338, 10, -4 }, { -41657, 10, -4 }, { -31949, 10, -4 }, { 16945, 10, -4 }, { -25963, 10, -4 }, { 3062, 10, -4 }, { 8039, 10, -4 }, { -625, 10, -3 }, { 30886, 10, -4 }, { -18594, 10, -4 }, { 12314, 10, -4 }, { 37447, 10, -4 }, { -38017, 10, -4 }, { 50644, 10, -4 }, { -44278, 10, -4 }, { -43624, 10, -4 }, { 60147, 10, -4 }, { -5615, 10, -3 }, { -55499, 10, -4 }, { -61762, 10, -4 }, { 68735, 10, -4 }, { -38675, 10, -4 }, { 76064, 10, -4 }, { 71434, 10, -4 }, { -1789, 10, -4 }, { 11677, 10, -4 }, { -308, 10, -4 }, { 13477, 10, -4 }, { -9522, 10, -4 }, { -923, 10, -4 }, { -22535, 10, -4 }, { 54751, 10, -4 }, { -3944, 10, -3 }, { -61251, 10, -4 }, { -59832, 10, -4 }, { 69664, 10, -4 }, { 83757, 10, -4 }, { 73873, 10, -4 }, { -76276, 10, -4 }, { -37848, 10, -4 } }, y { { 25842, 10, -4 }, { 19589, 10, -4 }, { -9712, 10, -4 }, { -30585, 10, -4 }, { -5744, 10, -4 }, { 5875, 10, -4 }, { 26782, 10, -4 }, { 9388, 10, -4 }, { 179, 10, -3 }, { -10705, 10, -4 }, { -11018, 10, -4 }, { -9389, 10, -4 }, { -23035, 10, -4 }, { 52, 10, -3 }, { -2211, 10, -3 }, { 14687, 10, -4 }, { 13635, 10, -4 }, { -6351, 10, -4 }, { 15441, 10, -4 }, { 5396, 10, -4 }, { -13991, 10, -4 }, { 5099, 10, -4 }, { 9502, 10, -4 }, { -9884, 10, -4 }, { 1863, 10, -4 }, { 4459, 10, -4 }, { 13598, 10, -4 }, { -755, 10, -3 }, { -13392, 10, -4 }, { -1806, 10, -4 }, { -12413, 10, -4 }, { -8471, 10, -4 }, { -18479, 10, -4 }, { -2385, 10, -3 }, { -3229, 10, -3 }, { -4856, 10, -4 }, { 25442, 10, -4 }, { -23181, 10, -4 }, { 18555, 10, -4 }, { -15863, 10, -4 }, { 11697, 10, -4 }, { -11458, 10, -4 }, { -22498, 10, -4 }, { 14192, 10, -4 }, { 32234, 10, -4 } }, z { { -8507, 10, -4 }, { -9653, 10, -4 }, { -297, 10, -4 }, { -4253, 10, -4 }, { -9432, 10, -4 }, { -16754, 10, -4 }, { 14631, 10, -4 }, { 25579, 10, -4 }, { -4364, 10, -4 }, { 7298, 10, -4 }, { 11466, 10, -4 }, { -2857, 10, -4 }, { 13105, 10, -4 }, { -2929, 10, -4 }, { 4235, 10, -4 }, { -7365, 10, -4 }, { -5058, 10, -4 }, { 1295, 10, -4 }, { -4316, 10, -4 }, { 5467, 10, -4 }, { -8942, 10, -4 }, { -1399, 10, -4 }, { -595, 10, -4 }, { -15001, 10, -4 }, { -10828, 10, -4 }, { 9327, 10, -4 }, { 16136, 10, -4 }, { 7785, 10, -4 }, { -3774, 10, -4 }, { 14866, 10, -4 }, { 18125, 10, -4 }, { -9868, 10, -4 }, { -5719, 10, -4 }, { 23534, 10, -4 }, { 10628, 10, -4 }, { 14859, 10, -4 }, { -553, 10, -3 }, { -12774, 10, -4 }, { 2611, 10, -4 }, { -22974, 10, -4 }, { 17305, 10, -4 }, { 14285, 10, -4 }, { -9047, 10, -4 }, { -12654, 10, -4 }, { 21843, 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 "010C3C4700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691606, 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 { 60965, 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 { "10670039 82 18343297042566142521", "11089746 13 18343302587205222160", "11211813 89 17894351078000375422", "11315181 36 18272090526040940745", "11672396 43 18115314513433254767", "12107698 1 17203888578672274689", "12422481 6 18341059545141135574", "13947920 75 18343297067882278459", "14117953 113 18113613470076052741", "14251758 9 17821450175185755322", "14347424 109 18409722990166587904", "15064981 113 18060708277192137796", "15142383 8 16805319990459394412", "15183329 4 18333732416707073470", "15444296 121 14779547851353148781", "15461852 350 17131836491029878548", "16993438 75 17678730146717249333", "19489759 90 17846784013552536675", "20028762 73 18342457037131101462", "20511986 3 18339633551289523818", "21279426 13 18186803621225035670", "21298829 104 18336827486120856613", "21365058 27 11891332037083243640", "21521721 280 9151167663079744846", "22149856 69 10231491751625035998", "23198884 109 18202282506912979403", "23559900 14 18128811031348413689", "23569917 315 18335989743717401363", "2838139 119 18409448102867777941", "335352 9 18260266369680106222", "3459 83 18410015433698325530", "3633792 109 18411413969718571013", "4017518 198 17989494026745074742", "4169191 19 18262809591852733980", "444769 64 18259990353485665338", "5104073 3 18262806306186486912", "59755656 215 18040995112328414886", "6009941 240 16443068304854868008", "6299153 45 18409729517794223842", "6328613 192 18115316691055137620", "9862886 166 15195282066574605991", "9965369 4 18410012139368582978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55933, 10, -2 }, { 2009, 10, -2 }, { 262, 10, -2 }, { 149, 10, -2 }, { 1431, 10, -2 }, { 1, 10, -1 }, { -59, 10, -2 }, { -8, 10, -2 }, { 276, 10, -2 }, { -58, 10, -2 }, { -8, 10, -2 }, { -218, 10, -2 }, { -31, 10, -2 }, { -131, 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 { 1182483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3149, 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 { 2, 147, 45, 28, 19, 85, 160, 83, 107, 78, 49, 129, 23, 34, 1, 38, 41, 146, 57, 62, 63, 119, 164, 89, 132, 59, 79, 32, 44, 145, 161, 114, 127, 171, 64, 124, 48, 80, 69, 118, 70, 144, 13, 20, 4, 76, 105, 68, 84, 56, 117, 116, 93, 52, 81, 43, 149, 17, 97, 77, 27, 169, 148, 46, 122, 134, 168, 87, 7, 67, 16, 154, 73, 50, 152, 135, 26, 167, 35, 100, 88, 25, 140, 166, 6, 104, 174, 54, 74, 162, 120, 108, 51, 96, 126, 55, 66, 71, 86, 121, 102, 172, 9, 5, 58, 98, 115, 156, 110, 130, 10, 30, 158, 12, 15, 136, 95, 109, 111, 139, 37, 131, 33, 14, 103, 94, 60, 157, 82, 3, 42, 155, 99, 112, 61, 53, 141, 92, 151, 22, 133, 165, 101, 153, 163, 113, 138, 125, 170, 123, 142, 40, 47, 24, 8, 65, 106, 11, 36, 39, 31, 18, 75, 29, 91, 128, 159, 72, 143, 21, 173, 90, 137, 150 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.24", "10 -0.55", "12 0.3", "13 0.06", "14 0.62", "15 0.57", "16 0.58", "17 0.12", "18 0.12", "19 -0.11", "2 -0.38", "20 0.09", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.63", "28 -0.15", "29 -0.01", "3 -0.57", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "45 0.5", "5 -0.28", "6 -0.53", "7 -0.65", "8 -0.57", "9 -0.42" } }, { 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 { 84, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "3 7 8 27 anion", "5 1 9 14 16 17 rings", "5 5 22 26 28 29 rings", "6 18 20 21 23 24 25 rings" } } }, count { heavy-atom 29, 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 8 } } }