PC-Compounds ::= { { id { id cid 16760141 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 10, 17, 10, 21, 12, 26, 14, 27, 11, 65, 19, 73, 27, 9, 46, 23, 13, 18, 12, 15, 20, 19, 47, 14, 48, 49, 16, 50, 24, 27, 51, 17, 52, 53, 28, 54, 23, 55, 56, 25, 57, 26, 31, 22, 29, 58, 23, 30, 59, 25, 60, 32, 61, 62, 33, 63, 64, 34, 35, 66, 67, 68, 36, 69, 70, 71, 72, 37, 74, 40, 75, 76, 77, 78, 41, 79, 38, 42, 39, 80, 81, 41, 43, 82, 44, 45, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, order { single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 10, above 1, top 13, bottom 2, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 12, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 19, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 24, bottom 27, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 16, bottom 28, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 12, bottom 25, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 22, bottom 29, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 30, bottom 23, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 38, top 43, bottom 41, below 82, parity counterclockwise, type tetrahedral }, planar { left 9, ltop -1, lbottom 8, right 23, rtop 22, rbottom 18, parity opposite, type planar }, planar { left 20, ltop 11, lbottom 26, right 31, rtop 69, rbottom 36, parity opposite, type planar }, planar { left 29, ltop 21, lbottom 35, right 34, rtop 75, rbottom 40, parity opposite, type planar }, planar { left 33, ltop 28, lbottom 74, right 37, rtop 38, rbottom 42, parity same, type planar }, planar { left 36, ltop 31, lbottom 79, right 41, rtop 84, rbottom 39, parity opposite, type planar } }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { -2271, 10, -3 }, { -29199, 10, -4 }, { 60259, 10, -4 }, { 13099, 10, -4 }, { 35405, 10, -4 }, { 7077, 10, -3 }, { 10617, 10, -4 }, { -49896, 10, -4 }, { -41777, 10, -4 }, { -24039, 10, -4 }, { 40625, 10, -4 }, { 55332, 10, -4 }, { -10245, 10, -4 }, { -241, 10, -4 }, { 32355, 10, -4 }, { 34, 10, -4 }, { -13946, 10, -4 }, { -3336, 10, -3 }, { 57655, 10, -4 }, { 42181, 10, -4 }, { -43469, 10, -4 }, { -48921, 10, -4 }, { -4139, 10, -3 }, { 35854, 10, -4 }, { 47286, 10, -4 }, { 54135, 10, -4 }, { 17401, 10, -4 }, { -13854, 10, -4 }, { -47179, 10, -4 }, { -63922, 10, -4 }, { 34783, 10, -4 }, { 5001, 10, -3 }, { -477, 10, -3 }, { -53977, 10, -4 }, { -42673, 10, -4 }, { 36022, 10, -4 }, { 6563, 10, -4 }, { 14678, 10, -4 }, { 28895, 10, -4 }, { -58633, 10, -4 }, { 28546, 10, -4 }, { 12118, 10, -4 }, { 35928, 10, -4 }, { -73881, 10, -4 }, { -52193, 10, -4 }, { -50275, 10, -4 }, { 60976, 10, -4 }, { -1098, 10, -3 }, { -6319, 10, -4 }, { -2931, 10, -4 }, { 34332, 10, -4 }, { 4495, 10, -4 }, { 669, 10, -3 }, { -17998, 10, -4 }, { -40538, 10, -4 }, { -2783, 10, -3 }, { 57434, 10, -4 }, { -47052, 10, -4 }, { -46758, 10, -4 }, { 28772, 10, -4 }, { 61486, 10, -4 }, { 51345, 10, -4 }, { -24055, 10, -4 }, { -11456, 10, -4 }, { 40936, 10, -4 }, { -69461, 10, -4 }, { -67983, 10, -4 }, { -66258, 10, -4 }, { 26772, 10, -4 }, { 41637, 10, -4 }, { 5178, 10, -3 }, { 58846, 10, -4 }, { 77025, 10, -4 }, { -7826, 10, -4 }, { -56589, 10, -4 }, { -32774, 10, -4 }, { -41782, 10, -4 }, { -49782, 10, -4 }, { 43031, 10, -4 }, { 15465, 10, -4 }, { 9222, 10, -4 }, { 34725, 10, -4 }, { -55802, 10, -4 }, { 21563, 10, -4 }, { 14678, 10, -4 }, { 5129, 10, -4 }, { 21175, 10, -4 }, { 30601, 10, -4 }, { 46149, 10, -4 }, { 36543, 10, -4 }, { -77399, 10, -4 }, { -78575, 10, -4 }, { -77457, 10, -4 }, { -55366, 10, -4 }, { -41266, 10, -4 }, { -54942, 10, -4 }, { -56599, 10, -4 }, { -40218, 10, -4 }, { -5456, 10, -3 } }, y { { -9665, 10, -4 }, { 4021, 10, -4 }, { 10038, 10, -4 }, { 7601, 10, -4 }, { 10129, 10, -4 }, { 3263, 10, -3 }, { 23498, 10, -4 }, { 41294, 10, -4 }, { 33746, 10, -4 }, { 3795, 10, -4 }, { 10369, 10, -4 }, { 14381, 10, -4 }, { 10628, 10, -4 }, { 2458, 10, -4 }, { 19486, 10, -4 }, { -11869, 10, -4 }, { -17988, 10, -4 }, { 11136, 10, -4 }, { 29322, 10, -4 }, { -3419, 10, -4 }, { 3628, 10, -4 }, { 17307, 10, -4 }, { 2161, 10, -3 }, { 34061, 10, -4 }, { 38622, 10, -4 }, { -2854, 10, -4 }, { 17526, 10, -4 }, { -31905, 10, -4 }, { 439, 10, -4 }, { 16951, 10, -4 }, { -14168, 10, -4 }, { 53377, 10, -4 }, { -41618, 10, -4 }, { -10839, 10, -4 }, { 10711, 10, -4 }, { -27316, 10, -4 }, { -47301, 10, -4 }, { -56458, 10, -4 }, { -51348, 10, -4 }, { -15826, 10, -4 }, { -37743, 10, -4 }, { -45376, 10, -4 }, { -61312, 10, -4 }, { -17005, 10, -4 }, { -29352, 10, -4 }, { 546, 10, -2 }, { 8796, 10, -4 }, { 20721, 10, -4 }, { 11754, 10, -4 }, { 2418, 10, -4 }, { 1698, 10, -3 }, { -11928, 10, -4 }, { -178, 10, -2 }, { -189, 10, -2 }, { 4116, 10, -4 }, { 15493, 10, -4 }, { 30964, 10, -4 }, { -4288, 10, -4 }, { 24837, 10, -4 }, { 41161, 10, -4 }, { -1061, 10, -3 }, { -3322, 10, -4 }, { -35958, 10, -4 }, { -30835, 10, -4 }, { 4246, 10, -4 }, { 14046, 10, -4 }, { 26548, 10, -4 }, { 9677, 10, -4 }, { -12973, 10, -4 }, { 59383, 10, -4 }, { 56255, 10, -4 }, { 56015, 10, -4 }, { 26791, 10, -4 }, { -43879, 10, -4 }, { -17393, 10, -4 }, { 14712, 10, -4 }, { 653, 10, -3 }, { 19018, 10, -4 }, { -28563, 10, -4 }, { -66253, 10, -4 }, { -58321, 10, -4 }, { -50813, 10, -4 }, { -8867, 10, -4 }, { -36519, 10, -4 }, { -55071, 10, -4 }, { -40575, 10, -4 }, { -39242, 10, -4 }, { -62432, 10, -4 }, { -58055, 10, -4 }, { -71187, 10, -4 }, { -2044, 10, -3 }, { -7311, 10, -4 }, { -24114, 10, -4 }, { -33, 10, -1 }, { -28547, 10, -4 }, { -3692, 10, -3 }, { 60568, 10, -4 }, { 58916, 10, -4 }, { 54803, 10, -4 } }, z { { 1824, 10, -3 }, { -179, 10, -4 }, { 3551, 10, -4 }, { 6515, 10, -4 }, { -22181, 10, -4 }, { -7392, 10, -4 }, { -10034, 10, -4 }, { 11837, 10, -4 }, { 2039, 10, -3 }, { 13282, 10, -4 }, { -8997, 10, -4 }, { -9263, 10, -4 }, { 13006, 10, -4 }, { 4863, 10, -4 }, { 469, 10, -4 }, { 10058, 10, -4 }, { 10525, 10, -4 }, { 23152, 10, -4 }, { -11895, 10, -4 }, { -3093, 10, -4 }, { -941, 10, -4 }, { 3503, 10, -4 }, { 15948, 10, -4 }, { -59, 10, -3 }, { -6, 10, -1 }, { 5987, 10, -4 }, { -1799, 10, -4 }, { 17104, 10, -4 }, { -15059, 10, -4 }, { 6239, 10, -4 }, { -6244, 10, -4 }, { -6919, 10, -4 }, { 10064, 10, -4 }, { -17899, 10, -4 }, { -25055, 10, -4 }, { -355, 10, -4 }, { 14675, 10, -4 }, { 5632, 10, -4 }, { 2235, 10, -4 }, { -31369, 10, -4 }, { -4329, 10, -4 }, { 28517, 10, -4 }, { -702, 10, -3 }, { -31515, 10, -4 }, { -34441, 10, -4 }, { 16774, 10, -4 }, { -16887, 10, -4 }, { 8779, 10, -4 }, { 232, 10, -2 }, { -5776, 10, -4 }, { 11002, 10, -4 }, { 201, 10, -2 }, { 3723, 10, -4 }, { 364, 10, -4 }, { 27595, 10, -4 }, { 31546, 10, -4 }, { -22751, 10, -4 }, { 5788, 10, -4 }, { -416, 10, -3 }, { 363, 10, -3 }, { 3642, 10, -4 }, { 16548, 10, -4 }, { 16958, 10, -4 }, { 27725, 10, -4 }, { -276, 10, -2 }, { -275, 10, -3 }, { 9531, 10, -4 }, { 14101, 10, -4 }, { -13515, 10, -4 }, { -3209, 10, -4 }, { -17333, 10, -4 }, { -1022, 10, -4 }, { -12011, 10, -4 }, { -147, 10, -4 }, { -9584, 10, -4 }, { -22629, 10, -4 }, { -35121, 10, -4 }, { -25557, 10, -4 }, { 7848, 10, -4 }, { 1054, 10, -3 }, { -3724, 10, -4 }, { 11523, 10, -4 }, { -39325, 10, -4 }, { -12591, 10, -4 }, { 32924, 10, -4 }, { 35393, 10, -4 }, { 28186, 10, -4 }, { -16531, 10, -4 }, { -9255, 10, -4 }, { -232, 10, -3 }, { -41304, 10, -4 }, { -29497, 10, -4 }, { -23979, 10, -4 }, { -4427, 10, -3 }, { -3455, 10, -3 }, { -27005, 10, -4 }, { 10149, 10, -4 }, { 16863, 10, -4 }, { 26842, 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 "00FFBD4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1055703, 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 { 76366, 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 { "10622 236 18057869278651997015", "10675989 125 18264500490137695408", "11062273 29 18047199548483976829", "12728209 29 18259702307134970212", "14068700 675 17768531582769807418", "14415360 78 18334301985289604846", "15082195 135 18339349864331244238", "15320295 44 18201431420805472847", "15351334 14 18042112186520316781", "15400415 2 18337969977386455544", "15439362 3 18264217923706489624", "15705408 1 18193003621423900766", "15773879 134 18337118856586270097", "16993438 75 17903085761153391970", "20511986 3 17916579817667342992", "20580484 21 17687478870687860081", "21033648 144 18040997388075714165", "24771293 8 18124581004364501194", "3882209 13 17249467501952063458", "550186 72 17402348456117218856", "57527295 17 18131915961763735825", "6036956 94 17685788212734742014", "6058803 2 18201723890882305409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 89472, 10, -2 }, { 1687, 10, -2 }, { 894, 10, -2 }, { 271, 10, -2 }, { 729, 10, -2 }, { 624, 10, -2 }, { -127, 10, -2 }, { -1367, 10, -2 }, { -1035, 10, -2 }, { -855, 10, -2 }, { 253, 10, -2 }, { 602, 10, -2 }, { 136, 10, -2 }, { -732, 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 { 1873288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5024, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.56", "10 0.56", "11 0.42", "12 0.28", "14 0.28", "15 0.2", "17 0.28", "18 0.06", "19 0.42", "2 -0.56", "20 -0.28", "21 0.42", "22 0.06", "23 0.33", "24 -0.29", "25 -0.28", "26 0.42", "27 0.66", "28 0.14", "29 -0.28", "3 -0.56", "31 -0.15", "32 0.14", "33 -0.29", "34 -0.29", "35 0.14", "36 -0.15", "37 -0.28", "38 0.14", "39 0.14", "4 -0.43", "40 0.14", "41 -0.29", "42 0.14", "46 0.28", "5 -0.68", "6 -0.68", "60 0.15", "65 0.4", "69 0.15", "7 -0.57", "73 0.4", "74 0.15", "75 0.15", "79 0.15", "8 -0.22", "84 0.15", "9 -0.51" } }, { 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 { 58, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 9 acceptor", "3 40 44 45 hydrophobe", "5 3 11 12 20 26 rings", "6 1 10 13 14 16 17 rings", "6 11 12 15 19 24 25 rings", "6 2 10 18 21 22 23 rings" } } }, count { heavy-atom 46, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }