PC-Compounds ::= { { id { id cid 24983205 }, 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 }, element { s, o, o, o, o, o, o, o, 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, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 9, 11, 14, 17, 18, 27, 17, 25, 29, 27, 10, 30, 31, 17, 32, 33, 15, 16, 13, 14, 23, 18, 22, 34, 35, 20, 36, 21, 37, 24, 20, 21, 28, 38, 39, 26, 40, 27, 41, 25, 42, 26, 43, 44, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 16782, 10, -4 }, { -14034, 10, -4 }, { 23755, 10, -4 }, { 399, 10, -3 }, { -24707, 10, -4 }, { -1437, 10, -3 }, { -11552, 10, -4 }, { -31006, 10, -4 }, { 14638, 10, -4 }, { 5285, 10, -4 }, { 27852, 10, -4 }, { -26275, 10, -4 }, { -22392, 10, -4 }, { -27078, 10, -4 }, { 2281, 10, -3 }, { 41631, 10, -4 }, { -8729, 10, -4 }, { -21729, 10, -4 }, { 45324, 10, -4 }, { 31545, 10, -4 }, { 50368, 10, -4 }, { -19287, 10, -4 }, { -29048, 10, -4 }, { -1813, 10, -3 }, { -15083, 10, -4 }, { -15662, 10, -4 }, { -28398, 10, -4 }, { 54664, 10, -4 }, { -11167, 10, -4 }, { 24515, 10, -4 }, { 10835, 10, -4 }, { 4604, 10, -4 }, { 9137, 10, -4 }, { -32222, 10, -4 }, { -33124, 10, -4 }, { 1212, 10, -3 }, { 45775, 10, -4 }, { 2749, 10, -3 }, { 61082, 10, -4 }, { -19529, 10, -4 }, { -31961, 10, -4 }, { -17886, 10, -4 }, { -13279, 10, -4 }, { 56731, 10, -4 }, { 64141, 10, -4 }, { 50423, 10, -4 }, { -8174, 10, -4 }, { -3598, 10, -4 }, { -21066, 10, -4 } }, y { { -20216, 10, -4 }, { -22913, 10, -4 }, { -31054, 10, -4 }, { -15525, 10, -4 }, { 1034, 10, -3 }, { -3995, 10, -3 }, { 44815, 10, -4 }, { -6073, 10, -4 }, { -24505, 10, -4 }, { -3635, 10, -3 }, { -6441, 10, -4 }, { -8877, 10, -4 }, { 4967, 10, -4 }, { -18999, 10, -4 }, { 6535, 10, -4 }, { -8548, 10, -4 }, { -33666, 10, -4 }, { 14158, 10, -4 }, { 15297, 10, -4 }, { 17402, 10, -4 }, { 2322, 10, -4 }, { 9553, 10, -4 }, { -12226, 10, -4 }, { 27498, 10, -4 }, { 31854, 10, -4 }, { 22898, 10, -4 }, { -2645, 10, -4 }, { 2692, 10, -3 }, { 53429, 10, -4 }, { -2694, 10, -3 }, { -15637, 10, -4 }, { -39135, 10, -4 }, { -45092, 10, -4 }, { -1491, 10, -3 }, { -27696, 10, -4 }, { 8388, 10, -4 }, { -1857, 10, -3 }, { 27463, 10, -4 }, { 554, 10, -4 }, { 2955, 10, -4 }, { -2236, 10, -3 }, { 33899, 10, -4 }, { 26225, 10, -4 }, { 30391, 10, -4 }, { 24226, 10, -4 }, { 35223, 10, -4 }, { 63343, 10, -4 }, { 50203, 10, -4 }, { 54516, 10, -4 } }, z { { 3628, 10, -4 }, { -16845, 10, -4 }, { 10322, 10, -4 }, { 8658, 10, -4 }, { 18748, 10, -4 }, { -1299, 10, -4 }, { -11499, 10, -4 }, { 33371, 10, -4 }, { -13373, 10, -4 }, { -15186, 10, -4 }, { 3195, 10, -4 }, { -1954, 10, -4 }, { -497, 10, -3 }, { -13005, 10, -4 }, { 2308, 10, -4 }, { 373, 10, -3 }, { -10149, 10, -4 }, { 5512, 10, -4 }, { 2497, 10, -4 }, { 196, 10, -3 }, { 3382, 10, -4 }, { -17842, 10, -4 }, { 10727, 10, -4 }, { 3517, 10, -4 }, { -9336, 10, -4 }, { -2, 10, 0 }, { 21892, 10, -4 }, { 214, 10, -3 }, { -128, 10, -4 }, { -17415, 10, -4 }, { -18544, 10, -4 }, { -2576, 10, -3 }, { -981, 10, -3 }, { -21773, 10, -4 }, { -10101, 10, -4 }, { 1815, 10, -4 }, { 4351, 10, -4 }, { 1273, 10, -4 }, { 3811, 10, -4 }, { -26468, 10, -4 }, { 13317, 10, -4 }, { 12267, 10, -4 }, { -3007, 10, -3 }, { 12312, 10, -4 }, { -2645, 10, -4 }, { -3608, 10, -4 }, { -3683, 10, -4 }, { 7104, 10, -4 }, { 4432, 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 "017D36A500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 750164, 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 { 40644, 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 17762336212091877679", "11221954 11 17903915561118078125", "12156800 1 15815844298750120596", "12539773 59 17630882914006119039", "13583140 156 17970065552511707162", "1361 2 18339912720053880797", "13761468 95 18272379659345377508", "14028597 1 16326003611336793587", "14068700 675 17484794158577966583", "14142880 1 18199191857184444643", "14251751 93 18411128143971722142", "14468879 13 18191580848676044529", "14840074 17 18265065793200295049", "15021287 119 18040426721189317844", "17492 54 18048566460892565335", "17974551 9 16954794021435598146", "19930381 70 17764015875212501741", "20642791 239 17906706427005406767", "21796203 349 17610371554840228600", "238 59 17906988717671657349", "25019877 29 16986611993820913606", "35225 105 17631999931809882143", "469060 322 18119524598846849242", "5081480 168 16984922861014579718", "6287921 2 18126313928445205494", "9981440 41 18122604081634047040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55957, 10, -2 }, { 777, 10, -2 }, { 609, 10, -2 }, { 195, 10, -2 }, { 1228, 10, -2 }, { 348, 10, -2 }, { 87, 10, -2 }, { 295, 10, -2 }, { 233, 10, -2 }, { -185, 10, -2 }, { -238, 10, -2 }, { -252, 10, -2 }, { -41, 10, -2 }, { 35, 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 { 1188276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 312, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 61, 66, 50, 8, 12, 20, 55, 35, 80, 9, 44, 43, 13, 28, 19, 14, 57, 65, 21, 16, 48, 74, 64, 7, 53, 15, 6, 29, 75, 41, 39, 56, 76, 73, 79, 49, 22, 67, 42, 47, 10, 51, 59, 34, 1, 70, 4, 33, 58, 37, 26, 69, 45, 72, 5, 54, 27, 60, 11, 38, 40, 24, 71, 18, 77, 23, 62, 17, 81, 32, 30, 63, 31, 78, 36, 3, 68, 46, 52, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.2", "10 0.06", "11 -0.01", "12 -0.17", "13 0.03", "14 0.42", "15 -0.15", "16 -0.15", "17 0.66", "18 0.08", "19 -0.14", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.08", "26 -0.15", "27 0.71", "28 0.14", "29 0.28", "3 -0.65", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.23", "6 -0.57", "7 -0.36", "8 -0.57", "9 0.11" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 11 15 16 19 20 21 rings", "6 13 18 22 24 25 26 rings", "6 5 12 13 18 23 27 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 1 } } }