PC-Compounds ::= { { id { id cid 56851586 }, 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 }, element { f, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 24, 25, 31, 6, 9, 11, 31, 57, 58, 7, 10, 32, 8, 33, 34, 9, 35, 36, 37, 38, 12, 13, 14, 39, 40, 15, 41, 16, 42, 18, 19, 17, 20, 17, 21, 43, 22, 44, 23, 45, 46, 47, 48, 49, 50, 51, 24, 52, 24, 53, 26, 27, 28, 29, 54, 30, 55, 30, 56, 31 }, order { single, single, single, double, 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, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 10, bottom 7, below 32, parity counterclockwise, 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 }, conformers { { x { { 38441, 10, -4 }, { 16345, 10, -4 }, { 63481, 10, -4 }, { -4302, 10, -3 }, { 51059, 10, -4 }, { -39002, 10, -4 }, { -50684, 10, -4 }, { -61065, 10, -4 }, { -57647, 10, -4 }, { -25764, 10, -4 }, { -37272, 10, -4 }, { -24104, 10, -4 }, { -15232, 10, -4 }, { -23, 10, -1 }, { -11911, 10, -4 }, { -3039, 10, -4 }, { -138, 10, -3 }, { -2022, 10, -3 }, { -12559, 10, -4 }, { -10135, 10, -4 }, { 822, 10, -3 }, { -6998, 10, -4 }, { 663, 10, -4 }, { 3444, 10, -4 }, { 25474, 10, -4 }, { 36561, 10, -4 }, { 23574, 10, -4 }, { 45747, 10, -4 }, { 32758, 10, -4 }, { 43845, 10, -4 }, { 53421, 10, -4 }, { -38442, 10, -4 }, { -48017, 10, -4 }, { -54912, 10, -4 }, { -71292, 10, -4 }, { -59938, 10, -4 }, { -61729, 10, -4 }, { -61576, 10, -4 }, { -42887, 10, -4 }, { -38141, 10, -4 }, { -32274, 10, -4 }, { -1651, 10, -3 }, { 8053, 10, -4 }, { -28267, 10, -4 }, { -14588, 10, -4 }, { -13074, 10, -4 }, { 289, 10, -4 }, { -16199, 10, -4 }, { 12988, 10, -4 }, { 15826, 10, -4 }, { 4615, 10, -4 }, { -4892, 10, -4 }, { 8578, 10, -4 }, { 15089, 10, -4 }, { 54299, 10, -4 }, { 30736, 10, -4 }, { 4317, 10, -3 }, { 57635, 10, -4 } }, y { { -30277, 10, -4 }, { -24993, 10, -4 }, { 13242, 10, -4 }, { -5275, 10, -4 }, { 28252, 10, -4 }, { 6987, 10, -4 }, { 16784, 10, -4 }, { 8923, 10, -4 }, { -553, 10, -3 }, { 12511, 10, -4 }, { -17403, 10, -4 }, { 15843, 10, -4 }, { 14271, 10, -4 }, { -19416, 10, -4 }, { 20936, 10, -4 }, { 19365, 10, -4 }, { 22698, 10, -4 }, { -24063, 10, -4 }, { -16643, 10, -4 }, { 24501, 10, -4 }, { 2125, 10, -3 }, { -25934, 10, -4 }, { -18516, 10, -4 }, { -23162, 10, -4 }, { -15029, 10, -4 }, { -17895, 10, -4 }, { -2116, 10, -4 }, { -7848, 10, -4 }, { 7931, 10, -4 }, { 5064, 10, -4 }, { 15542, 10, -4 }, { 5055, 10, -4 }, { 26046, 10, -4 }, { 19603, 10, -4 }, { 11506, 10, -4 }, { 10969, 10, -4 }, { -12287, 10, -4 }, { -84, 10, -2 }, { -26182, 10, -4 }, { -17654, 10, -4 }, { 14506, 10, -4 }, { 11805, 10, -4 }, { 26814, 10, -4 }, { -26251, 10, -4 }, { -13318, 10, -4 }, { 34908, 10, -4 }, { 23246, 10, -4 }, { 18046, 10, -4 }, { 11634, 10, -4 }, { 28052, 10, -4 }, { 2559, 10, -3 }, { -29546, 10, -4 }, { -16498, 10, -4 }, { 183, 10, -4 }, { -10329, 10, -4 }, { 17684, 10, -4 }, { 30983, 10, -4 }, { 35722, 10, -4 } }, z { { 6833, 10, -4 }, { -8925, 10, -4 }, { 103, 10, -2 }, { 174, 10, -3 }, { -1793, 10, -4 }, { 8918, 10, -4 }, { 6755, 10, -4 }, { -113, 10, -3 }, { 188, 10, -3 }, { 4067, 10, -4 }, { 7424, 10, -4 }, { -9376, 10, -4 }, { 13043, 10, -4 }, { 3071, 10, -4 }, { -13843, 10, -4 }, { 8575, 10, -4 }, { -4868, 10, -4 }, { -9784, 10, -4 }, { 11894, 10, -4 }, { -28216, 10, -4 }, { 18171, 10, -4 }, { -13815, 10, -4 }, { 7864, 10, -4 }, { -4992, 10, -4 }, { -5901, 10, -4 }, { 2063, 10, -4 }, { -10823, 10, -4 }, { 5105, 10, -4 }, { -778, 10, -3 }, { 184, 10, -4 }, { 3361, 10, -4 }, { 19728, 10, -4 }, { 1558, 10, -4 }, { 16481, 10, -4 }, { 177, 10, -3 }, { -11849, 10, -4 }, { -5699, 10, -4 }, { 11717, 10, -4 }, { 3923, 10, -4 }, { 1837, 10, -3 }, { -16426, 10, -4 }, { 23556, 10, -4 }, { -8354, 10, -4 }, { -16754, 10, -4 }, { 22038, 10, -4 }, { -29898, 10, -4 }, { -31339, 10, -4 }, { -34661, 10, -4 }, { 20315, 10, -4 }, { 14189, 10, -4 }, { 27558, 10, -4 }, { -23844, 10, -4 }, { 15028, 10, -4 }, { -17208, 10, -4 }, { 11333, 10, -4 }, { -1203, 10, -3 }, { -7509, 10, -4 }, { 218, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03637C8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92961, 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 { 40597, 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 { "10675989 125 17399793801269961933", "11112241 14 17130689747014090625", "11513181 2 17988935456819103015", "11578080 2 17416384649716063290", "11595378 159 17676753319652189520", "12035758 1 18115046164150109089", "12107698 1 18189332373399486754", "12422481 6 18261399884358333337", "12788726 201 17417819400330907680", "13140716 1 18338803308083388450", "13402501 40 18412826901762239064", "14117953 113 18408610253559372780", "14394314 77 18342182155003627769", "144659 39 17823961369001273228", "14787075 74 18131349696190604397", "14790565 3 17694515745653713609", "14840074 17 18187656828878342508", "15406563 5 16734922602396422904", "15840311 113 17767988445838074497", "17492 54 18262254260859357871", "20511986 3 18408876352098917267", "20642791 178 18116729584892142101", "20715895 44 18264772052250518277", "20764821 26 17986087799349761704", "21315764 268 18262514776127002166", "21623110 236 18341621382270778873", "21857420 4 13498211845028172716", "23559900 14 18270971146168617262", "350125 39 18410578358304163790", "3680242 22 18338525114376945651", "392239 28 18200037213985083179", "4340502 62 18343025488362920892", "469060 322 18041565857256815582", "5265222 85 17834966638946153136", "59755656 215 18200889422155727846", "6004065 56 18341325691359000213", "6287921 2 17555192258809508671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60899, 10, -2 }, { 1186, 10, -2 }, { 373, 10, -2 }, { 155, 10, -2 }, { 379, 10, -2 }, { 77, 10, -2 }, { 61, 10, -2 }, { -347, 10, -2 }, { -273, 10, -2 }, { 112, 10, -2 }, { 61, 10, -2 }, { -27, 10, -2 }, { -78, 10, -2 }, { 37, 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 { 1327076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 45, 130, 99, 136, 110, 13, 44, 72, 60, 106, 68, 121, 88, 112, 137, 29, 71, 17, 53, 26, 81, 156, 62, 3, 2, 117, 96, 108, 131, 89, 77, 116, 11, 157, 78, 93, 87, 7, 149, 37, 148, 150, 98, 118, 67, 14, 30, 127, 102, 55, 107, 18, 111, 5, 143, 160, 109, 120, 122, 103, 52, 101, 51, 66, 8, 144, 69, 134, 154, 119, 129, 54, 158, 163, 9, 76, 94, 133, 20, 152, 58, 86, 43, 91, 28, 83, 151, 164, 97, 25, 73, 80, 46, 104, 159, 40, 140, 123, 113, 115, 65, 126, 64, 47, 49, 33, 135, 39, 139, 22, 146, 128, 15, 92, 61, 19, 155, 79, 6, 16, 100, 82, 50, 21, 56, 63, 12, 138, 31, 125, 32, 27, 75, 105, 161, 4, 90, 41, 24, 35, 147, 145, 57, 166, 95, 74, 42, 23, 114, 36, 162, 84, 70, 10, 153, 48, 142, 124, 34, 38, 59, 165, 85, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 -0.14", "11 0.41", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.14", "21 0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.09", "31 0.54", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.8", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.37", "6 0.41", "9 0.27" } }, { 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 { 7, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 4 6 7 8 9 rings", "6 10 12 13 15 16 17 rings", "6 14 18 19 22 23 24 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }