PC-Compounds ::= { { id { id cid 37290874 }, 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 }, element { s, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 3, 4, 9, 16, 17, 18, 19, 20, 10, 19, 35, 20, 23, 43, 11, 12, 11, 13, 31, 14, 32, 14, 33, 34, 17, 20, 21, 36, 37, 38, 22, 19, 39, 40, 24, 41, 25, 42, 26, 27, 25, 44, 45, 28, 46, 29, 47, 30, 48, 30, 49, 50 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 46394, 10, -4 }, { -28109, 10, -4 }, { 40883, 10, -4 }, { 55609, 10, -4 }, { -15172, 10, -4 }, { -15643, 10, -4 }, { -2283, 10, -4 }, { -13099, 10, -4 }, { 3325, 10, -3 }, { 10323, 10, -4 }, { 20823, 10, -4 }, { 35177, 10, -4 }, { 1225, 10, -3 }, { 24677, 10, -4 }, { -33613, 10, -4 }, { 54616, 10, -4 }, { -3717, 10, -3 }, { -25214, 10, -4 }, { -13724, 10, -4 }, { -20119, 10, -4 }, { -4304, 10, -3 }, { -50154, 10, -4 }, { 13, 10, -3 }, { -56025, 10, -4 }, { -59582, 10, -4 }, { 7867, 10, -4 }, { 5421, 10, -4 }, { 20895, 10, -4 }, { 18447, 10, -4 }, { 26185, 10, -4 }, { 19249, 10, -4 }, { 44784, 10, -4 }, { 4608, 10, -4 }, { 2619, 10, -3 }, { -289, 10, -3 }, { 63046, 10, -4 }, { 58216, 10, -4 }, { 4759, 10, -3 }, { -22143, 10, -4 }, { -33781, 10, -4 }, { -40449, 10, -4 }, { -53169, 10, -4 }, { -17961, 10, -4 }, { -63373, 10, -4 }, { -69706, 10, -4 }, { 4495, 10, -4 }, { -497, 10, -4 }, { 2694, 10, -3 }, { 22573, 10, -4 }, { 36337, 10, -4 } }, y { { -5944, 10, -4 }, { -1579, 10, -3 }, { -1985, 10, -4 }, { 2933, 10, -4 }, { -23695, 10, -4 }, { 993, 10, -3 }, { -20174, 10, -4 }, { 16681, 10, -4 }, { -9635, 10, -4 }, { -16345, 10, -4 }, { -13403, 10, -4 }, { -881, 10, -3 }, { -1552, 10, -3 }, { -11752, 10, -4 }, { 6574, 10, -4 }, { -21524, 10, -4 }, { -6765, 10, -4 }, { -27002, 10, -4 }, { -2343, 10, -3 }, { 11225, 10, -4 }, { 15662, 10, -4 }, { -11016, 10, -4 }, { 21739, 10, -4 }, { 11411, 10, -4 }, { -1928, 10, -4 }, { 21646, 10, -4 }, { 2681, 10, -3 }, { 26625, 10, -4 }, { 31788, 10, -4 }, { 31695, 10, -4 }, { -14118, 10, -4 }, { -5955, 10, -4 }, { -17625, 10, -4 }, { -11109, 10, -4 }, { -20488, 10, -4 }, { -19882, 10, -4 }, { -25193, 10, -4 }, { -28585, 10, -4 }, { -3531, 10, -3 }, { -30397, 10, -4 }, { 26105, 10, -4 }, { -21319, 10, -4 }, { 17045, 10, -4 }, { 18492, 10, -4 }, { -5226, 10, -4 }, { 17869, 10, -4 }, { 26929, 10, -4 }, { 26536, 10, -4 }, { 35723, 10, -4 }, { 35549, 10, -4 } }, z { { -10456, 10, -4 }, { -11465, 10, -4 }, { -23346, 10, -4 }, { -3506, 10, -4 }, { 18219, 10, -4 }, { -19147, 10, -4 }, { -1136, 10, -4 }, { 3182, 10, -4 }, { 425, 10, -4 }, { 403, 10, -3 }, { -4668, 10, -4 }, { 14214, 10, -4 }, { 17821, 10, -4 }, { 22913, 10, -4 }, { -476, 10, -3 }, { -1291, 10, -3 }, { -6753, 10, -4 }, { -3142, 10, -4 }, { 6035, 10, -4 }, { -7647, 10, -4 }, { 46, 10, -4 }, { -3941, 10, -4 }, { 3449, 10, -4 }, { 2858, 10, -4 }, { 864, 10, -4 }, { -8157, 10, -4 }, { 15318, 10, -4 }, { -7895, 10, -4 }, { 1558, 10, -3 }, { 3974, 10, -4 }, { -15401, 10, -4 }, { 18404, 10, -4 }, { 25169, 10, -4 }, { 33649, 10, -4 }, { -11291, 10, -4 }, { -19655, 10, -4 }, { -3279, 10, -4 }, { -17378, 10, -4 }, { -9587, 10, -4 }, { 2775, 10, -4 }, { 1602, 10, -4 }, { -5621, 10, -4 }, { 1212, 10, -3 }, { 6578, 10, -4 }, { 3007, 10, -4 }, { -17703, 10, -4 }, { 24435, 10, -4 }, { -16918, 10, -4 }, { 24824, 10, -4 }, { 4183, 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 "0239037A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912112, 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 { 50767, 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 { "1100329 8 18411134736392840515", "11513181 2 17985543600886263206", "12156800 1 17188477745870496232", "12166972 35 17894910669036267534", "12422481 6 17976781524210787728", "12553582 1 18339347566233311421", "12633257 1 18338503197464743307", "12788726 201 18267869371805217272", "13140716 1 18336253648398713131", "13402501 40 18410293627019218492", "14114211 68 17677635089133608086", "14787075 74 18187366489479379643", "14840074 17 17749401325595896887", "14955137 171 18131350782632616669", "15001296 14 18336541720213218321", "15238133 3 18187918452732462794", "15968369 153 18197776803231376899", "1601671 61 18340483383140570987", "16090146 7 17632589262349915867", "17492 54 18041853826372011016", "18336668 15 17532630375108003402", "19319366 153 17603862287026454538", "20642791 35 18411695495870976633", "20691752 17 17459732891156026015", "20764821 26 17822849917559093795", "20775438 99 17767657801094830903", "20905425 154 18050562151368240622", "21033648 29 16414336876505031081", "23559900 14 18272083933461580085", "338550 245 18261672700438648613", "350125 39 18336543833822515413", "3680242 22 18335134246270714586", "4093350 32 17489309723984073904", "57527358 35 15041949826888621203", "57527585 103 16954216039687555707", "5895379 119 17560816402630358409", "6823239 73 18272646857386286864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58193, 10, -2 }, { 112, 10, -1 }, { 38, 10, -1 }, { 173, 10, -2 }, { 501, 10, -2 }, { 187, 10, -2 }, { -33, 10, -2 }, { -273, 10, -2 }, { 328, 10, -2 }, { -144, 10, -2 }, { -89, 10, -2 }, { -172, 10, -2 }, { -24, 10, -2 }, { 47, 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 { 1239866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 323, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 91, 151, 48, 150, 18, 147, 54, 86, 143, 101, 137, 15, 152, 138, 84, 95, 127, 68, 77, 16, 38, 148, 53, 17, 49, 140, 155, 135, 146, 73, 90, 109, 9, 153, 81, 133, 128, 52, 33, 118, 8, 12, 6, 88, 98, 56, 136, 112, 14, 13, 51, 111, 40, 144, 119, 74, 134, 123, 82, 59, 70, 125, 114, 28, 7, 66, 142, 50, 107, 4, 87, 145, 45, 96, 42, 115, 23, 121, 64, 39, 76, 27, 43, 130, 60, 47, 79, 44, 113, 100, 154, 32, 26, 57, 37, 1, 65, 104, 117, 2, 24, 97, 132, 116, 10, 21, 105, 83, 89, 71, 31, 126, 102, 19, 30, 156, 11, 99, 29, 63, 124, 25, 72, 69, 62, 67, 35, 139, 22, 46, 129, 34, 106, 93, 149, 41, 85, 55, 78, 58, 5, 94, 103, 120, 92, 36, 80, 108, 141, 20, 75, 131, 110, 122, 61 } } } } }, 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 1.2", "10 0.12", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.09", "16 0.11", "17 0.08", "18 0.34", "19 0.57", "2 -0.36", "20 0.54", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "4 -0.65", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.55", "8 -0.55", "9 -0.01" } }, { 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 { 9, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 15 17 21 22 24 25 rings", "6 23 26 27 28 29 30 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 4 } } }