PC-Compounds ::= { { id { id cid 53315997 }, 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 }, element { f, f, f, o, 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, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 38, 38, 39, 39, 39 }, aid2 { 37, 37, 37, 20, 39, 20, 33, 38, 34, 38, 12, 14, 15, 11, 14, 14, 19, 43, 13, 16, 40, 13, 18, 20, 17, 41, 42, 22, 23, 24, 25, 44, 45, 46, 21, 47, 48, 26, 27, 28, 49, 29, 50, 30, 51, 31, 52, 33, 53, 36, 54, 35, 55, 35, 56, 32, 57, 32, 58, 37, 34, 36, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 13, bottom 16, below 40, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 47707, 10, -4 }, { 58471, 10, -4 }, { 51551, 10, -4 }, { -54372, 10, -4 }, { -45455, 10, -4 }, { 31647, 10, -4 }, { 19005, 10, -4 }, { -11748, 10, -4 }, { -16602, 10, -4 }, { 969, 10, -4 }, { -27776, 10, -4 }, { -23897, 10, -4 }, { -3172, 10, -3 }, { -9486, 10, -4 }, { -1805, 10, -4 }, { -24937, 10, -4 }, { 11119, 10, -4 }, { -27705, 10, -4 }, { 4135, 10, -4 }, { -44525, 10, -4 }, { 7834, 10, -4 }, { -35241, 10, -4 }, { -12027, 10, -4 }, { 22908, 10, -4 }, { 11324, 10, -4 }, { 18575, 10, -4 }, { 458, 10, -4 }, { -32636, 10, -4 }, { -9421, 10, -4 }, { 34898, 10, -4 }, { 23314, 10, -4 }, { 35101, 10, -4 }, { 21603, 10, -4 }, { 14385, 10, -4 }, { -19726, 10, -4 }, { 3737, 10, -4 }, { 47919, 10, -4 }, { 29943, 10, -4 }, { -67522, 10, -4 }, { -36222, 10, -4 }, { -422, 10, -4 }, { -4836, 10, -4 }, { 535, 10, -3 }, { -2137, 10, -3 }, { -26818, 10, -4 }, { -38084, 10, -4 }, { 1263, 10, -3 }, { -4252, 10, -4 }, { -45343, 10, -4 }, { -3852, 10, -4 }, { 22941, 10, -4 }, { 2241, 10, -4 }, { 24447, 10, -4 }, { -7894, 10, -4 }, { -40658, 10, -4 }, { 628, 10, -4 }, { 43968, 10, -4 }, { 23373, 10, -4 }, { -17695, 10, -4 }, { -1932, 10, -4 }, { 39194, 10, -4 }, { 28126, 10, -4 }, { -70299, 10, -4 }, { -68009, 10, -4 }, { -74531, 10, -4 } }, y { { -249, 10, -3 }, { -15836, 10, -4 }, { -22986, 10, -4 }, { -8491, 10, -4 }, { -16876, 10, -4 }, { 24167, 10, -4 }, { 44677, 10, -4 }, { -20934, 10, -4 }, { 2128, 10, -4 }, { -8279, 10, -4 }, { 1892, 10, -4 }, { -2271, 10, -3 }, { -11958, 10, -4 }, { -8665, 10, -4 }, { -31748, 10, -4 }, { 11398, 10, -4 }, { -27473, 10, -4 }, { -36781, 10, -4 }, { 3478, 10, -4 }, { -12837, 10, -4 }, { 14728, 10, -4 }, { 19098, 10, -4 }, { 12413, 10, -4 }, { -27445, 10, -4 }, { -2354, 10, -3 }, { 13215, 10, -4 }, { 26695, 10, -4 }, { 27815, 10, -4 }, { 21127, 10, -4 }, { -23484, 10, -4 }, { -19579, 10, -4 }, { -1955, 10, -3 }, { 2382, 10, -3 }, { 35532, 10, -4 }, { 28829, 10, -4 }, { 37284, 10, -4 }, { -15303, 10, -4 }, { 37412, 10, -4 }, { -8746, 10, -4 }, { 6026, 10, -4 }, { -34819, 10, -4 }, { -4093, 10, -3 }, { -1682, 10, -3 }, { -40307, 10, -4 }, { -43614, 10, -4 }, { -37593, 10, -4 }, { 1502, 10, -4 }, { 6228, 10, -4 }, { 18447, 10, -4 }, { 6413, 10, -4 }, { -30553, 10, -4 }, { -23555, 10, -4 }, { 4116, 10, -4 }, { 27853, 10, -4 }, { 33816, 10, -4 }, { 21895, 10, -4 }, { -23539, 10, -4 }, { -16531, 10, -4 }, { 35612, 10, -4 }, { 46521, 10, -4 }, { 43074, 10, -4 }, { 36561, 10, -4 }, { -18985, 10, -4 }, { -2187, 10, -4 }, { -5065, 10, -4 } }, z { { 18491, 10, -4 }, { 512, 10, -3 }, { 24453, 10, -4 }, { -1621, 10, -4 }, { 18029, 10, -4 }, { 2538, 10, -4 }, { 2023, 10, -4 }, { -10058, 10, -4 }, { -14989, 10, -4 }, { -25572, 10, -4 }, { -5366, 10, -4 }, { -3042, 10, -4 }, { -65, 10, -3 }, { -16611, 10, -4 }, { -10799, 10, -4 }, { 6172, 10, -4 }, { -4415, 10, -4 }, { 962, 10, -4 }, { -32998, 10, -4 }, { 6597, 10, -4 }, { -23733, 10, -4 }, { 11564, 10, -4 }, { 11353, 10, -4 }, { -11874, 10, -4 }, { 8965, 10, -4 }, { -1493, 10, -3 }, { -24031, 10, -4 }, { 22139, 10, -4 }, { 21927, 10, -4 }, { -5951, 10, -4 }, { 14888, 10, -4 }, { 7431, 10, -4 }, { -664, 10, -3 }, { -6933, 10, -4 }, { 27321, 10, -4 }, { -15531, 10, -4 }, { 13761, 10, -4 }, { 7985, 10, -4 }, { 4028, 10, -4 }, { -11043, 10, -4 }, { -21241, 10, -4 }, { -5674, 10, -4 }, { -28801, 10, -4 }, { 9165, 10, -4 }, { -7555, 10, -4 }, { 4319, 10, -4 }, { -39646, 10, -4 }, { -39509, 10, -4 }, { 7615, 10, -4 }, { 748, 10, -3 }, { -22286, 10, -4 }, { 14931, 10, -4 }, { -14635, 10, -4 }, { -30895, 10, -4 }, { 26333, 10, -4 }, { 25977, 10, -4 }, { -11931, 10, -4 }, { 25319, 10, -4 }, { 35555, 10, -4 }, { -15721, 10, -4 }, { 6408, 10, -4 }, { 1876, 10, -3 }, { 6709, 10, -4 }, { 12775, 10, -4 }, { -3511, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D899D0000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1085006, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50903, 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 18055372476919284665", "12156800 1 17915486937896131916", "12422481 6 18043230539045999987", "133893 2 17605867834810419861", "13965767 371 17545616551776567411", "14068700 675 18411410722496779483", "14840074 17 18189351078171704756", "17980427 23 18200310997187004597", "19319366 153 17689997164335557187", "2132832 1 18341055134194034461", "22907989 373 11093589166662862314", "3493558 16 18265614462635559602", "35225 105 16963835717930333260", "469060 322 17749953233288782322", "56638632 33 18264475342861577891", "6287921 2 18343299297213177450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74236, 10, -2 }, { 936, 10, -2 }, { 569, 10, -2 }, { 272, 10, -2 }, { 331, 10, -2 }, { 305, 10, -2 }, { 51, 10, -2 }, { -548, 10, -2 }, { -61, 10, -1 }, { -268, 10, -2 }, { -49, 10, -2 }, { -87, 10, -2 }, { 127, 10, -2 }, { -239, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1632253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 14, 121, 90, 18, 84, 82, 102, 128, 2, 109, 100, 125, 171, 157, 67, 99, 138, 9, 33, 117, 126, 1, 139, 135, 58, 68, 27, 7, 93, 145, 96, 155, 130, 150, 8, 50, 110, 170, 73, 37, 66, 55, 113, 134, 166, 61, 112, 158, 3, 159, 62, 143, 131, 70, 79, 57, 26, 120, 165, 168, 142, 5, 137, 91, 20, 83, 48, 163, 65, 103, 147, 19, 40, 172, 4, 162, 41, 97, 161, 127, 141, 17, 123, 164, 136, 104, 39, 144, 75, 30, 85, 160, 69, 167, 36, 98, 32, 106, 15, 153, 151, 122, 45, 59, 31, 124, 35, 11, 54, 152, 87, 92, 94, 42, 101, 119, 21, 38, 118, 133, 52, 77, 154, 169, 86, 173, 25, 129, 53, 56, 46, 44, 174, 148, 74, 64, 60, 49, 78, 111, 34, 114, 108, 71, 16, 146, 28, 43, 140, 81, 89, 63, 23, 156, 72, 115, 95, 10, 80, 24, 116, 107, 105, 149, 51, 13, 12, 6, 132, 88, 76, 29, 47, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "52", "1 -0.34", "10 -0.82", "11 0.53", "12 -0.04", "13 -0.12", "14 0.55", "15 0.51", "16 -0.14", "17 -0.14", "18 0.14", "19 0.51", "2 -0.34", "20 0.71", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 0.08", "34 0.08", "35 -0.15", "36 -0.15", "37 1.16", "38 0.56", "39 0.28", "4 -0.43", "43 0.4", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "7 -0.36", "8 -0.52", "9 -0.7" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 14 cation", "5 6 7 33 34 38 rings", "6 16 22 23 28 29 35 rings", "6 17 24 25 30 31 32 rings", "6 21 26 27 33 34 36 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }