PC-Compounds ::= { { id { id cid 46903698 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 8, 16, 14, 21, 73, 9, 11, 14, 10, 23, 24, 13, 20, 25, 8, 9, 12, 40, 10, 41, 42, 43, 44, 45, 21, 22, 46, 47, 48, 49, 14, 15, 17, 18, 19, 50, 51, 19, 27, 20, 26, 28, 29, 52, 53, 54, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 31, 65, 32, 66, 34, 68, 33, 67, 35, 36, 33, 69, 34, 70, 71, 72, 37, 74, 38, 75, 39, 76, 39, 77, 78 }, order { 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, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 7, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 21, bottom 22, below 46, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -1276, 10, -4 }, { -35288, 10, -4 }, { -17235, 10, -4 }, { -1443, 10, -3 }, { 35196, 10, -4 }, { -20153, 10, -4 }, { 10142, 10, -4 }, { 11548, 10, -4 }, { -716, 10, -4 }, { 2158, 10, -3 }, { -17028, 10, -4 }, { 2343, 10, -3 }, { -2279, 10, -3 }, { -24793, 10, -4 }, { -24008, 10, -4 }, { -268, 10, -3 }, { -2704, 10, -3 }, { -21668, 10, -4 }, { -17121, 10, -4 }, { -19242, 10, -4 }, { -20135, 10, -4 }, { -28448, 10, -4 }, { 38358, 10, -4 }, { 44763, 10, -4 }, { -19705, 10, -4 }, { -21371, 10, -4 }, { -40275, 10, -4 }, { -20856, 10, -4 }, { -16536, 10, -4 }, { 49638, 10, -4 }, { -18662, 10, -4 }, { -43745, 10, -4 }, { -16282, 10, -4 }, { -34056, 10, -4 }, { 62822, 10, -4 }, { 46902, 10, -4 }, { 73273, 10, -4 }, { 57351, 10, -4 }, { 70536, 10, -4 }, { 7373, 10, -4 }, { 14361, 10, -4 }, { 117, 10, -3 }, { 66, 10, -4 }, { 20099, 10, -4 }, { 19601, 10, -4 }, { -8134, 10, -4 }, { 30783, 10, -4 }, { 21996, 10, -4 }, { 2764, 10, -3 }, { 3706, 10, -4 }, { 491, 10, -4 }, { -3063, 10, -3 }, { -1394, 10, -3 }, { -38164, 10, -4 }, { -29503, 10, -4 }, { -26457, 10, -4 }, { 29803, 10, -4 }, { 40733, 10, -4 }, { 44957, 10, -4 }, { 42194, 10, -4 }, { 54887, 10, -4 }, { -9287, 10, -4 }, { -24158, 10, -4 }, { -2553, 10, -3 }, { -23201, 10, -4 }, { -48008, 10, -4 }, { -14644, 10, -4 }, { -13446, 10, -4 }, { -18414, 10, -4 }, { -54015, 10, -4 }, { -14192, 10, -4 }, { -36758, 10, -4 }, { -19214, 10, -4 }, { 65117, 10, -4 }, { 36676, 10, -4 }, { 83536, 10, -4 }, { 55221, 10, -4 }, { 78671, 10, -4 } }, y { { 11416, 10, -4 }, { 15245, 10, -4 }, { 53083, 10, -4 }, { 17507, 10, -4 }, { 14846, 10, -4 }, { -13037, 10, -4 }, { 19131, 10, -4 }, { 11695, 10, -4 }, { 12706, 10, -4 }, { 18554, 10, -4 }, { 31564, 10, -4 }, { 19314, 10, -4 }, { -4269, 10, -4 }, { 10003, 10, -4 }, { -11912, 10, -4 }, { 823, 10, -4 }, { -6231, 10, -4 }, { -25571, 10, -4 }, { -94, 10, -4 }, { -25946, 10, -4 }, { 39293, 10, -4 }, { 3271, 10, -3 }, { 1421, 10, -4 }, { 24574, 10, -4 }, { -9494, 10, -4 }, { -3767, 10, -3 }, { -6934, 10, -4 }, { 5485, 10, -4 }, { -37822, 10, -4 }, { -4892, 10, -4 }, { -49628, 10, -4 }, { -143, 10, -3 }, { -49679, 10, -4 }, { 4808, 10, -4 }, { -3083, 10, -4 }, { -12553, 10, -4 }, { -8934, 10, -4 }, { -18404, 10, -4 }, { -16596, 10, -4 }, { 29544, 10, -4 }, { 1346, 10, -4 }, { 14939, 10, -4 }, { 1889, 10, -4 }, { 29403, 10, -4 }, { 16422, 10, -4 }, { 35844, 10, -4 }, { 2586, 10, -3 }, { 23322, 10, -4 }, { 9262, 10, -4 }, { 2655, 10, -4 }, { -8738, 10, -4 }, { 38551, 10, -4 }, { 35859, 10, -4 }, { 29669, 10, -4 }, { 43094, 10, -4 }, { 26594, 10, -4 }, { -5407, 10, -4 }, { 1542, 10, -4 }, { 24647, 10, -4 }, { 34687, 10, -4 }, { 22803, 10, -4 }, { -9661, 10, -4 }, { 322, 10, -4 }, { -16837, 10, -4 }, { -37795, 10, -4 }, { -11689, 10, -4 }, { -37954, 10, -4 }, { 10392, 10, -4 }, { -5897, 10, -3 }, { -197, 10, -3 }, { -59076, 10, -4 }, { 9142, 10, -4 }, { 57655, 10, -4 }, { 2741, 10, -4 }, { -14032, 10, -4 }, { -7551, 10, -4 }, { -24367, 10, -4 }, { -21157, 10, -4 } }, z { { -9871, 10, -4 }, { 678, 10, -3 }, { 8705, 10, -4 }, { 165, 10, -2 }, { -93, 10, -2 }, { 19159, 10, -4 }, { 1011, 10, -3 }, { -3465, 10, -4 }, { 19159, 10, -4 }, { -12774, 10, -4 }, { 19512, 10, -4 }, { 17797, 10, -4 }, { 8875, 10, -4 }, { 10578, 10, -4 }, { -2651, 10, -4 }, { -19321, 10, -4 }, { -15685, 10, -4 }, { 793, 10, -4 }, { -2361, 10, -3 }, { 14517, 10, -4 }, { 6712, 10, -4 }, { 29527, 10, -4 }, { -14257, 10, -4 }, { -14655, 10, -4 }, { 33226, 10, -4 }, { -6455, 10, -4 }, { -20301, 10, -4 }, { -35949, 10, -4 }, { 21405, 10, -4 }, { -6537, 10, -4 }, { 289, 10, -4 }, { -32627, 10, -4 }, { 14013, 10, -4 }, { -40423, 10, -4 }, { -10717, 10, -4 }, { 4793, 10, -4 }, { -3565, 10, -4 }, { 11945, 10, -4 }, { 7766, 10, -4 }, { 8113, 10, -4 }, { -1196, 10, -4 }, { 29731, 10, -4 }, { 18074, 10, -4 }, { -11843, 10, -4 }, { -23346, 10, -4 }, { 24307, 10, -4 }, { 13055, 10, -4 }, { 27899, 10, -4 }, { 18799, 10, -4 }, { -28026, 10, -4 }, { -14986, 10, -4 }, { 3719, 10, -4 }, { -1637, 10, -4 }, { 25542, 10, -4 }, { 3287, 10, -3 }, { 38399, 10, -4 }, { -13528, 10, -4 }, { -24992, 10, -4 }, { -25614, 10, -4 }, { -11281, 10, -4 }, { -10927, 10, -4 }, { 36503, 10, -4 }, { 34897, 10, -4 }, { 38865, 10, -4 }, { -17163, 10, -4 }, { -14304, 10, -4 }, { 32086, 10, -4 }, { -42218, 10, -4 }, { -5258, 10, -4 }, { -36118, 10, -4 }, { 19062, 10, -4 }, { -50008, 10, -4 }, { 354, 10, -4 }, { -19599, 10, -4 }, { 8162, 10, -4 }, { -6836, 10, -4 }, { 20769, 10, -4 }, { 13332, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBB19200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1238942, 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 { 50837, 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 { "11443803 9 17487901099676858473", "11578080 2 17256537843160278909", "11607047 141 14712607591011230027", "12156800 1 16265123175723040885", "12160290 23 17630353902726696632", "12633046 712 18265615570562905596", "14114207 22 17542509331700213789", "14659021 117 18272078392858388056", "14910302 57 18042956773720624422", "15361156 5 17846499249290669880", "15513586 35 17701828902210949832", "17809404 112 18121759880485313176", "18603816 31 18188213088274965258", "20775530 9 18046916158353570810", "3383291 50 18271537424458546947", "376196 1 16766504819758039544", "4394409 98 18044068225684797290", "469060 322 17060620031423382678", "484985 159 18408891745341340470", "5080951 261 17967811652885522026", "59444896 2 17768512903777104157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77005, 10, -2 }, { 1167, 10, -2 }, { 564, 10, -2 }, { 369, 10, -2 }, { 3095, 10, -2 }, { 218, 10, -2 }, { 168, 10, -2 }, { 446, 10, -2 }, { 401, 10, -2 }, { -526, 10, -2 }, { -432, 10, -2 }, { -522, 10, -2 }, { -126, 10, -2 }, { -127, 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 { 1663007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4231, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 11, 26, 7, 16, 10, 17, 4, 6, 20, 28, 12, 19, 32, 29, 8, 24, 15, 30, 2, 25, 22, 13, 31, 18, 23, 27, 3, 14, 21, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.56", "10 0.27", "11 0.3", "13 -0.24", "14 0.71", "15 -0.05", "16 0.42", "17 0.05", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.28", "23 0.41", "24 0.27", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.66", "5 -0.81", "6 0.05", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 0.28", "9 0.3" } }, { 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 { 72, 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 3 donor", "1 5 cation", "1 6 cation", "5 6 13 15 18 20 rings", "6 17 19 27 28 32 34 rings", "6 18 20 26 29 31 33 rings", "6 30 35 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }