PC-Compounds ::= { { id { id cid 60183825 }, 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 { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 38, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 40, 77, 78 }, order { single, 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 } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 22, bottom 23, below 47, 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 { { -62497, 10, -4 }, { 69, 10, -3 }, { 22341, 10, -4 }, { 7113, 10, -4 }, { 4763, 10, -4 }, { -30317, 10, -4 }, { 30286, 10, -4 }, { -13875, 10, -4 }, { -9096, 10, -4 }, { -2254, 10, -4 }, { -20818, 10, -4 }, { -2822, 10, -4 }, { -21076, 10, -4 }, { 25267, 10, -4 }, { 17614, 10, -4 }, { 29537, 10, -4 }, { 7067, 10, -4 }, { 26279, 10, -4 }, { 37065, 10, -4 }, { 15682, 10, -4 }, { 37332, 10, -4 }, { 4591, 10, -4 }, { -5431, 10, -4 }, { -43551, 10, -4 }, { -25655, 10, -4 }, { 28854, 10, -4 }, { 34045, 10, -4 }, { 43712, 10, -4 }, { 13148, 10, -4 }, { 43895, 10, -4 }, { -50775, 10, -4 }, { 50307, 10, -4 }, { 31322, 10, -4 }, { 20872, 10, -4 }, { 5038, 10, -3 }, { -53347, 10, -4 }, { -54889, 10, -4 }, { -60035, 10, -4 }, { -61575, 10, -4 }, { -6415, 10, -3 }, { -2106, 10, -3 }, { -4027, 10, -4 }, { -6044, 10, -4 }, { 4644, 10, -4 }, { -25287, 10, -4 }, { -17352, 10, -4 }, { -12412, 10, -4 }, { -24512, 10, -4 }, { -2984, 10, -3 }, { -14379, 10, -4 }, { -274, 10, -4 }, { 1358, 10, -3 }, { 14116, 10, -4 }, { -1625, 10, -4 }, { 3498, 10, -4 }, { -11881, 10, -4 }, { -10743, 10, -4 }, { -42875, 10, -4 }, { -49901, 10, -4 }, { -26175, 10, -4 }, { -31871, 10, -4 }, { -15348, 10, -4 }, { 38158, 10, -4 }, { 26988, 10, -4 }, { 20588, 10, -4 }, { 43746, 10, -4 }, { 42274, 10, -4 }, { 5063, 10, -4 }, { 43989, 10, -4 }, { 55423, 10, -4 }, { 37359, 10, -4 }, { 55556, 10, -4 }, { 18733, 10, -4 }, { 11647, 10, -4 }, { -50237, 10, -4 }, { -5294, 10, -3 }, { -64772, 10, -4 }, { -69351, 10, -4 } }, y { { -24022, 10, -4 }, { 9315, 10, -4 }, { -11398, 10, -4 }, { -4482, 10, -3 }, { -18153, 10, -4 }, { 137, 10, -2 }, { -17569, 10, -4 }, { -8123, 10, -4 }, { 6563, 10, -4 }, { -18307, 10, -4 }, { 16387, 10, -4 }, { -2305, 10, -3 }, { -10331, 10, -4 }, { -8754, 10, -4 }, { -12789, 10, -4 }, { 3904, 10, -4 }, { 2206, 10, -3 }, { 1592, 10, -3 }, { 2643, 10, -4 }, { 24416, 10, -4 }, { -1092, 10, -3 }, { -34536, 10, -4 }, { -11649, 10, -4 }, { 19028, 10, -4 }, { 194, 10, -2 }, { -31987, 10, -4 }, { 18977, 10, -4 }, { 1174, 10, -3 }, { 35842, 10, -4 }, { -15873, 10, -4 }, { 10278, 10, -4 }, { 6941, 10, -4 }, { 30334, 10, -4 }, { 38756, 10, -4 }, { -6665, 10, -4 }, { -3082, 10, -4 }, { 15531, 10, -4 }, { -1119, 10, -3 }, { 7421, 10, -4 }, { -5938, 10, -4 }, { -10461, 10, -4 }, { 736, 10, -3 }, { -28508, 10, -4 }, { -16477, 10, -4 }, { 15953, 10, -4 }, { 26757, 10, -4 }, { -26948, 10, -4 }, { -20706, 10, -4 }, { -4002, 10, -4 }, { -8415, 10, -4 }, { 30042, 10, -4 }, { 22679, 10, -4 }, { -31599, 10, -4 }, { -38769, 10, -4 }, { -7509, 10, -4 }, { -15181, 10, -4 }, { -3543, 10, -4 }, { 29402, 10, -4 }, { 19343, 10, -4 }, { 30358, 10, -4 }, { 15762, 10, -4 }, { 16738, 10, -4 }, { -36662, 10, -4 }, { -3512, 10, -3 }, { -34913, 10, -4 }, { 22383, 10, -4 }, { 12518, 10, -4 }, { 42614, 10, -4 }, { -26446, 10, -4 }, { 13921, 10, -4 }, { 32603, 10, -4 }, { -10188, 10, -4 }, { 47623, 10, -4 }, { -52015, 10, -4 }, { -7309, 10, -4 }, { 25915, 10, -4 }, { 11506, 10, -4 }, { -12254, 10, -4 } }, z { { -6468, 10, -4 }, { -10268, 10, -4 }, { 25444, 10, -4 }, { 2072, 10, -3 }, { 11949, 10, -4 }, { 9921, 10, -4 }, { -6796, 10, -4 }, { -1965, 10, -4 }, { -182, 10, -4 }, { -1015, 10, -4 }, { -748, 10, -4 }, { 23422, 10, -4 }, { -15358, 10, -4 }, { 2509, 10, -4 }, { 14149, 10, -4 }, { -1247, 10, -4 }, { -975, 10, -3 }, { 6241, 10, -4 }, { -13318, 10, -4 }, { 2467, 10, -4 }, { -16552, 10, -4 }, { 30229, 10, -4 }, { 33181, 10, -4 }, { 6567, 10, -4 }, { 22593, 10, -4 }, { -6155, 10, -4 }, { 17538, 10, -4 }, { -21806, 10, -4 }, { 10258, 10, -4 }, { -27876, 10, -4 }, { -3329, 10, -4 }, { -33176, 10, -4 }, { 25139, 10, -4 }, { 21508, 10, -4 }, { -36148, 10, -4 }, { -251, 10, -4 }, { -1558, 10, -3 }, { -9422, 10, -4 }, { -24752, 10, -4 }, { -21673, 10, -4 }, { 5977, 10, -4 }, { 9464, 10, -4 }, { -2428, 10, -4 }, { -9264, 10, -4 }, { -10742, 10, -4 }, { 46, 10, -4 }, { 19795, 10, -4 }, { -16163, 10, -4 }, { -16595, 10, -4 }, { -23813, 10, -4 }, { -11221, 10, -4 }, { -18551, 10, -4 }, { 3471, 10, -3 }, { 38198, 10, -4 }, { 37902, 10, -4 }, { 41313, 10, -4 }, { 28264, 10, -4 }, { 3018, 10, -4 }, { 15534, 10, -4 }, { 2252, 10, -3 }, { 30849, 10, -4 }, { 25003, 10, -4 }, { -9482, 10, -4 }, { 4129, 10, -4 }, { -12668, 10, -4 }, { -19624, 10, -4 }, { 20531, 10, -4 }, { 7594, 10, -4 }, { -30298, 10, -4 }, { -39749, 10, -4 }, { 33876, 10, -4 }, { -45033, 10, -4 }, { 27403, 10, -4 }, { 25434, 10, -4 }, { 9265, 10, -4 }, { -1812, 10, -3 }, { -34294, 10, -4 }, { -28813, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396551100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 120994, 10, -3 } }, { 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 { "10974685 15 17749376118823037791", "11093857 51 17894917321371039822", "11115154 58 17845670152376370897", "12156800 1 14533199333292260192", "12788726 201 17697064460866751572", "131258 43 14907920284047111108", "13726171 33 16298971808651296717", "13782708 43 15769770248316400405", "14068700 675 15913058573224642782", "15001296 14 18129365155539174159", "15324884 4 17763199320551772914", "17138139 8 18196949781371941576", "17909252 39 17987810720805653063", "19311894 1 17415298138474822297", "19319366 153 18189061906318564122", "20775438 99 17844792871025331951", "22393880 68 18337100199522285997", "23559900 14 17704352165263623869", "27425 322 14997144621347212006", "376196 1 17695598012264901512", "4058900 60 16878232969577397077", "513532 50 17989199348573872224", "57527295 17 18198923443271631792", "57527358 35 16917078732409149545", "86090 222 18262516017752119041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 1271, 10, -2 }, { 425, 10, -2 }, { 371, 10, -2 }, { 201, 10, -1 }, { 121, 10, -2 }, { -65, 10, -2 }, { -173, 10, -2 }, { 1307, 10, -2 }, { -287, 10, -2 }, { -327, 10, -2 }, { -302, 10, -2 }, { -201, 10, -2 }, { 132, 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 { 1695308, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4321, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 9, 72, 62, 49, 56, 59, 22, 7, 36, 45, 60, 51, 30, 55, 37, 5, 68, 43, 24, 67, 14, 66, 73, 33, 70, 4, 42, 74, 31, 25, 6, 57, 54, 64, 23, 3, 71, 13, 48, 46, 41, 27, 2, 18, 12, 38, 8, 34, 35, 19, 53, 50, 21, 26, 29, 28, 16, 61, 17, 58, 52, 69, 47, 40, 32, 63, 15, 11, 65, 20, 10, 39, 75 } } } } }, 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 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.19", "39 -0.15", "4 -0.68", "40 -0.15", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 34 rings", "6 19 21 28 30 32 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, 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 } } }