PC-Compound ::= { id { id cid 25235701 }, 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 }, element { 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, 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 }, isotope { { aid 29, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 }, { aid 33, value 2 }, { aid 34, value 2 }, { aid 35, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 13, 14, 25, 27, 26, 28, 14, 15, 40, 17, 18, 19, 18, 21, 18, 22, 22, 48, 49, 11, 14, 29, 12, 30, 31, 13, 32, 33, 34, 35, 16, 36, 37, 17, 38, 39, 41, 42, 43, 44, 45, 21, 22, 23, 24, 25, 46, 26, 47, 26, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 14, below 29, parity any, 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 }, conformers { { x { { 37073, 10, -4 }, { 35224, 10, -4 }, { -4552, 10, -3 }, { -19811, 10, -4 }, { 40128, 10, -4 }, { 6863, 10, -4 }, { -1894, 10, -4 }, { -16346, 10, -4 }, { -39647, 10, -4 }, { 39032, 10, -4 }, { 28297, 10, -4 }, { 25009, 10, -4 }, { 26437, 10, -4 }, { 37953, 10, -4 }, { 39434, 10, -4 }, { 25409, 10, -4 }, { 20197, 10, -4 }, { -4371, 10, -4 }, { 5192, 10, -4 }, { -25593, 10, -4 }, { -12546, 10, -4 }, { -26789, 10, -4 }, { -36655, 10, -4 }, { -10947, 10, -4 }, { -34766, 10, -4 }, { -21896, 10, -4 }, { -49565, 10, -4 }, { -19899, 10, -4 }, { 49104, 10, -4 }, { 19478, 10, -4 }, { 31783, 10, -4 }, { 15103, 10, -4 }, { 32473, 10, -4 }, { 288, 10, -2 }, { 17341, 10, -4 }, { 46566, 10, -4 }, { 42644, 10, -4 }, { 25518, 10, -4 }, { 1855, 10, -3 }, { 42329, 10, -4 }, { 2034, 10, -3 }, { 27084, 10, -4 }, { 14808, 10, -4 }, { 188, 10, -4 }, { -716, 10, -4 }, { -46813, 10, -4 }, { -975, 10, -4 }, { -47419, 10, -4 }, { -39842, 10, -4 }, { -58204, 10, -4 }, { -52487, 10, -4 }, { -41511, 10, -4 }, { -18012, 10, -4 }, { -12009, 10, -4 }, { -29648, 10, -4 } }, y { { 29066, 10, -4 }, { 7838, 10, -4 }, { 21073, 10, -4 }, { 31485, 10, -4 }, { -6624, 10, -4 }, { -34165, 10, -4 }, { -12477, 10, -4 }, { -31758, 10, -4 }, { -29271, 10, -4 }, { 16965, 10, -4 }, { 16415, 10, -4 }, { 30994, 10, -4 }, { 36476, 10, -4 }, { 5813, 10, -4 }, { -18982, 10, -4 }, { -25033, 10, -4 }, { -2855, 10, -3 }, { -25724, 10, -4 }, { -48542, 10, -4 }, { -9506, 10, -4 }, { -4378, 10, -4 }, { -23364, 10, -4 }, { -942, 10, -4 }, { 9446, 10, -4 }, { 12834, 10, -4 }, { 1803, 10, -3 }, { 24359, 10, -4 }, { 38521, 10, -4 }, { 17218, 10, -4 }, { 10921, 10, -4 }, { 11564, 10, -4 }, { 32708, 10, -4 }, { 3558, 10, -3 }, { 4715, 10, -3 }, { 34803, 10, -4 }, { -25903, 10, -4 }, { -1721, 10, -3 }, { -34103, 10, -4 }, { -18055, 10, -4 }, { -7137, 10, -4 }, { -19784, 10, -4 }, { -35713, 10, -4 }, { -53741, 10, -4 }, { -52256, 10, -4 }, { -51403, 10, -4 }, { -4728, 10, -4 }, { 13736, 10, -4 }, { -24532, 10, -4 }, { -39403, 10, -4 }, { 31033, 10, -4 }, { 15332, 10, -4 }, { 29528, 10, -4 }, { 49095, 10, -4 }, { 34772, 10, -4 }, { 37583, 10, -4 } }, z { { -4706, 10, -4 }, { -18952, 10, -4 }, { -2709, 10, -4 }, { -1036, 10, -4 }, { -1366, 10, -4 }, { 4572, 10, -4 }, { 2718, 10, -4 }, { 2459, 10, -4 }, { 338, 10, -4 }, { 2707, 10, -4 }, { 13412, 10, -4 }, { 15428, 10, -4 }, { 1418, 10, -4 }, { -715, 10, -3 }, { -867, 10, -3 }, { -8645, 10, -4 }, { 5285, 10, -4 }, { 3181, 10, -4 }, { 5161, 10, -4 }, { 543, 10, -4 }, { 1399, 10, -4 }, { 1141, 10, -4 }, { -836, 10, -4 }, { 835, 10, -4 }, { -1371, 10, -4 }, { -535, 10, -4 }, { -1599, 10, -3 }, { 11369, 10, -4 }, { 7005, 10, -4 }, { 998, 10, -3 }, { 22581, 10, -4 }, { 19716, 10, -4 }, { 22021, 10, -4 }, { 127, 10, -3 }, { -4454, 10, -4 }, { -4071, 10, -4 }, { -18993, 10, -4 }, { -14825, 10, -4 }, { -13601, 10, -4 }, { 8538, 10, -4 }, { 1188, 10, -3 }, { 9943, 10, -4 }, { 5858, 10, -4 }, { -385, 10, -3 }, { 13931, 10, -4 }, { -1589, 10, -4 }, { 1363, 10, -4 }, { 4766, 10, -4 }, { 551, 10, -4 }, { -15386, 10, -4 }, { -2145, 10, -3 }, { -21303, 10, -4 }, { 9323, 10, -4 }, { 17966, 10, -4 }, { 16256, 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 "018110F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1005365, 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 { 50796, 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 { "10439779 11 18123174724422509026", "1100329 8 18051419461648621106", "12038231 1 18410577305509583928", "12553582 1 17112696449726009552", "12769317 202 18118397350162149814", "12788726 201 17900539291737964608", "12925494 130 18266460910922880457", "13122387 1 17473826126321555752", "13140716 1 18410866481568404443", "13402501 40 17910961571432651032", "13617811 41 17973160922915163455", "14466204 15 18337665331361324146", "14790565 3 18340214003598686227", "14931854 50 18196661687855760452", "15322687 12 18337952272966141664", "18681886 176 17689985744456387179", "19591789 44 18339080513978222947", "19930381 70 18195808689632698408", "20398071 114 18409728486632521550", "20764821 26 18411140233930302552", "21344244 78 17177412093414361562", "21860390 5 18127691522273669654", "23227448 37 18411699842425593543", "23536364 44 17983616024607313340", "23559900 14 18341892991797774740", "3298306 158 18342167907989788909", "437795 70 16908931154110623118", "5047190 48 17187279609009695537", "508706 21 18124318465765748222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52784, 10, -2 }, { 9, 10, 0 }, { 649, 10, -2 }, { 113, 10, -2 }, { 148, 10, -2 }, { 2, 10, 0 }, { -16, 10, -2 }, { -505, 10, -2 }, { -281, 10, -2 }, { -84, 10, -2 }, { 155, 10, -2 }, { -5, 10, -1 }, { -66, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1113781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2972, 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, 167, 23, 39, 186, 172, 216, 189, 207, 133, 221, 45, 35, 58, 163, 203, 154, 138, 185, 126, 202, 127, 83, 118, 43, 93, 148, 11, 224, 20, 16, 51, 191, 159, 116, 69, 200, 102, 225, 155, 228, 104, 188, 222, 145, 212, 194, 140, 53, 82, 28, 113, 229, 71, 101, 157, 141, 110, 3, 147, 22, 78, 111, 42, 40, 96, 149, 184, 95, 166, 98, 220, 108, 56, 226, 5, 150, 81, 88, 79, 146, 55, 160, 204, 161, 123, 33, 193, 135, 209, 112, 219, 128, 2, 197, 182, 41, 106, 30, 198, 196, 158, 195, 60, 187, 37, 208, 91, 125, 114, 26, 173, 130, 61, 165, 206, 180, 109, 223, 87, 218, 72, 13, 192, 62, 52, 153, 4, 124, 103, 137, 73, 68, 181, 134, 176, 6, 115, 164, 97, 100, 48, 25, 92, 174, 63, 94, 15, 85, 9, 8, 70, 132, 76, 230, 210, 139, 171, 46, 177, 183, 117, 67, 90, 59, 162, 10, 178, 54, 74, 169, 49, 129, 205, 18, 119, 65, 89, 136, 211, 107, 31, 199, 12, 190, 179, 38, 24, 105, 21, 201, 86, 77, 152, 131, 213, 44, 151, 144, 121, 143, 170, 227, 17, 50, 32, 231, 64, 36, 122, 27, 7, 47, 66, 99, 84, 156, 14, 215, 217, 57, 80, 175, 168, 29, 120, 75, 34, 214, 142, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.56", "10 0.34", "13 0.28", "14 0.57", "15 0.3", "17 0.37", "18 0.72", "19 0.37", "2 -0.57", "21 0.31", "22 0.41", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "4 -0.36", "40 0.37", "46 0.15", "47 0.15", "48 0.4", "49 0.4", "5 -0.73", "6 -0.84", "7 -0.62", "8 -0.62", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 9 donor", "4 6 7 8 18 cation", "5 1 10 11 12 13 rings", "6 20 21 23 24 25 26 rings", "6 7 8 18 20 21 22 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 7, covalent-unit 1, tautomers 6 } }