PC-Compounds ::= { { id { id cid 11749858 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 12, 13, 22, 23, 15, 29, 8, 52, 11, 18, 19, 15, 21, 41, 29, 51, 10, 11, 12, 13, 14, 30, 31, 15, 16, 17, 32, 20, 33, 20, 34, 35, 36, 37, 38, 39, 40, 44, 22, 42, 43, 45, 46, 24, 25, 27, 47, 28, 48, 27, 28, 29, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 51, 52 }, conformers { { x { { 25992, 10, -4 }, { -16752, 10, -4 }, { 11523, 10, -4 }, { -56617, 10, -4 }, { -72449, 10, -4 }, { 30621, 10, -4 }, { 8311, 10, -4 }, { -62793, 10, -4 }, { 31106, 10, -4 }, { 38586, 10, -4 }, { 313, 10, -2 }, { 2365, 10, -3 }, { 35085, 10, -4 }, { 47913, 10, -4 }, { 14382, 10, -4 }, { 40258, 10, -4 }, { 53294, 10, -4 }, { 35462, 10, -4 }, { 16939, 10, -4 }, { 49519, 10, -4 }, { -1058, 10, -4 }, { -15357, 10, -4 }, { -26104, 10, -4 }, { -24228, 10, -4 }, { -37512, 10, -4 }, { -45166, 10, -4 }, { -33758, 10, -4 }, { -47042, 10, -4 }, { -55104, 10, -4 }, { 23432, 10, -4 }, { 40826, 10, -4 }, { 51094, 10, -4 }, { 37281, 10, -4 }, { 60535, 10, -4 }, { 45924, 10, -4 }, { 2954, 10, -3 }, { 35166, 10, -4 }, { 9914, 10, -4 }, { 16484, 10, -4 }, { 1334, 10, -3 }, { 10628, 10, -4 }, { 16, 10, -3 }, { 1538, 10, -4 }, { 53864, 10, -4 }, { -1755, 10, -3 }, { -22185, 10, -4 }, { -15347, 10, -4 }, { -39514, 10, -4 }, { -32088, 10, -4 }, { -55933, 10, -4 }, { -62432, 10, -4 }, { -6776, 10, -3 } }, y { { 9529, 10, -4 }, { 23277, 10, -4 }, { 21211, 10, -4 }, { -25982, 10, -4 }, { -24989, 10, -4 }, { -16713, 10, -4 }, { 28085, 10, -4 }, { -15097, 10, -4 }, { 384, 10, -4 }, { -6387, 10, -4 }, { -2279, 10, -4 }, { 9922, 10, -4 }, { -395, 10, -4 }, { -16905, 10, -4 }, { 1961, 10, -3 }, { -4149, 10, -4 }, { -20903, 10, -4 }, { -19827, 10, -4 }, { -21529, 10, -4 }, { -14622, 10, -4 }, { 38566, 10, -4 }, { 33479, 10, -4 }, { 13571, 10, -4 }, { 66, 10, -3 }, { 16609, 10, -4 }, { -6176, 10, -4 }, { -9214, 10, -4 }, { 6736, 10, -4 }, { -16471, 10, -4 }, { 2934, 10, -4 }, { 1706, 10, -4 }, { -21892, 10, -4 }, { 77, 10, -3 }, { -29006, 10, -4 }, { -16778, 10, -4 }, { -14883, 10, -4 }, { -30635, 10, -4 }, { -16768, 10, -4 }, { -3236, 10, -3 }, { -19847, 10, -4 }, { 26789, 10, -4 }, { 46551, 10, -4 }, { 42535, 10, -4 }, { -17934, 10, -4 }, { 29737, 10, -4 }, { 41712, 10, -4 }, { -1761, 10, -4 }, { 26612, 10, -4 }, { -19224, 10, -4 }, { 9576, 10, -4 }, { -7545, 10, -4 }, { -30419, 10, -4 } }, z { { 14109, 10, -4 }, { -7672, 10, -4 }, { -16204, 10, -4 }, { -5497, 10, -4 }, { 16223, 10, -4 }, { -22761, 10, -4 }, { 5476, 10, -4 }, { 13859, 10, -4 }, { -5803, 10, -4 }, { 4187, 10, -4 }, { -20319, 10, -4 }, { 732, 10, -4 }, { 16244, 10, -4 }, { 4374, 10, -4 }, { -4065, 10, -4 }, { 28628, 10, -4 }, { 16683, 10, -4 }, { -36193, 10, -4 }, { -20987, 10, -4 }, { 2858, 10, -3 }, { 2117, 10, -4 }, { 2132, 10, -4 }, { -5202, 10, -4 }, { -10136, 10, -4 }, { 2229, 10, -4 }, { -207, 10, -4 }, { -7639, 10, -4 }, { 4725, 10, -4 }, { 2389, 10, -4 }, { -25851, 10, -4 }, { -24081, 10, -4 }, { -4728, 10, -4 }, { 37811, 10, -4 }, { 16964, 10, -4 }, { -37341, 10, -4 }, { -4398, 10, -3 }, { -37982, 10, -4 }, { -27931, 10, -4 }, { -22615, 10, -4 }, { -10779, 10, -4 }, { 15285, 10, -4 }, { 9502, 10, -4 }, { -7755, 10, -4 }, { 37979, 10, -4 }, { 12221, 10, -4 }, { -249, 10, -4 }, { -15913, 10, -4 }, { 5953, 10, -4 }, { -11531, 10, -4 }, { 10279, 10, -4 }, { 20603, 10, -4 }, { 22784, 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 "00B349E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 726381, 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 { 5085, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10622 236 17170092769219738970", "10794284 68 17981033426581509008", "10928967 22 18187369830937569211", "11370993 144 16844161225952361624", "11497681 19 17315342637171203466", "11763715 3 17387979660740745532", "12166972 35 17095239207127574515", "12422481 6 17845921962198330982", "12925494 130 17487072063772199497", "15510800 12 18271523100815909247", "17913733 40 16270488887388423562", "19315092 285 17676204680197411284", "19319366 153 17828485000651706860", "1979834 28 17775009011351848919", "21315764 119 16443609235059828927", "22122407 14 15194713494519888273", "23559900 14 17771065986967621876", "25222932 49 18044095893510442986", "2748736 6 10879997939283133683", "439807 62 17821446872598764315", "44062 13 17823122463715988197", "50009960 94 17827894520089930147", "508706 21 18126001564153561549", "5104073 3 18342459270635843601", "57724786 102 12607409883756112120", "59025328 239 15792564146488533362", "6034566 193 10807649060594540281", "613672 6 18271799082551040933", "6201460 15 17317305238649762579", "6371380 46 16837703669645545376", "66674814 147 16516521080564669666", "6823239 73 18200327545273944798", "7970288 3 18260257530268483979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55252, 10, -2 }, { 1478, 10, -2 }, { 376, 10, -2 }, { 275, 10, -2 }, { 1749, 10, -2 }, { 243, 10, -2 }, { 56, 10, -2 }, { -1449, 10, -2 }, { -856, 10, -2 }, { 282, 10, -2 }, { 47, 10, -2 }, { -518, 10, -2 }, { -223, 10, -2 }, { 158, 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 { 1185112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3083, 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, 67, 59, 192, 170, 82, 178, 84, 194, 140, 81, 64, 98, 74, 9, 164, 86, 77, 147, 61, 186, 117, 49, 114, 177, 100, 197, 145, 141, 36, 79, 102, 152, 106, 42, 205, 96, 94, 126, 155, 138, 165, 33, 41, 136, 179, 123, 119, 121, 107, 188, 132, 110, 183, 148, 8, 161, 125, 45, 128, 20, 190, 174, 5, 173, 116, 175, 162, 207, 146, 163, 127, 185, 139, 171, 104, 53, 43, 143, 24, 193, 105, 169, 134, 31, 191, 16, 133, 21, 166, 78, 122, 196, 89, 156, 150, 23, 201, 144, 93, 118, 35, 97, 198, 48, 120, 111, 113, 101, 15, 99, 80, 27, 85, 76, 51, 47, 172, 157, 3, 153, 90, 83, 13, 202, 103, 32, 195, 115, 55, 29, 154, 2, 189, 58, 180, 92, 200, 52, 63, 19, 72, 25, 56, 160, 187, 91, 46, 38, 18, 11, 208, 203, 135, 204, 6, 181, 26, 10, 149, 158, 70, 168, 131, 62, 4, 137, 7, 28, 184, 109, 34, 112, 69, 167, 17, 159, 60, 14, 108, 12, 30, 142, 88, 130, 22, 71, 129, 37, 87, 124, 54, 182, 40, 57, 199, 66, 44, 151, 73, 95, 176, 206, 68, 65, 75, 50, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "11 0.45", "12 0.05", "13 0.14", "14 -0.15", "15 0.71", "16 -0.15", "17 -0.15", "18 0.27", "19 0.27", "2 -0.36", "20 -0.15", "21 0.3", "22 0.28", "23 0.08", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "41 0.37", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.44", "50 0.15", "51 0.37", "52 0.4", "6 -0.81", "7 -0.73", "8 -0.39", "9 -0.18" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "5 1 9 10 12 13 rings", "6 10 13 14 16 17 20 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 6 } } }