PC-Compounds ::= { { id { id cid 60187690 }, 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 }, 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, 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, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 32, 20, 59, 23, 27, 35, 9, 14, 19, 15, 16, 23, 13, 18, 22, 9, 10, 11, 12, 36, 37, 13, 17, 15, 38, 39, 16, 40, 41, 14, 20, 42, 43, 44, 45, 46, 18, 21, 24, 25, 47, 48, 49, 50, 26, 51, 52, 53, 54, 28, 27, 55, 29, 30, 27, 56, 31, 57, 58, 32, 60, 33, 61, 62, 63, 64, 34, 34, 65, 66, 67, 68, 69 }, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 20, bottom 13, below 42, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -60935, 10, -4 }, { -33863, 10, -4 }, { 5506, 10, -3 }, { 23638, 10, -4 }, { -14821, 10, -4 }, { 32878, 10, -4 }, { -8216, 10, -4 }, { 10845, 10, -4 }, { -869, 10, -4 }, { 617, 10, -3 }, { 23197, 10, -4 }, { 15046, 10, -4 }, { -6876, 10, -4 }, { -18, 10, -1 }, { 29395, 10, -4 }, { 21772, 10, -4 }, { 13022, 10, -4 }, { 377, 10, -3 }, { -18686, 10, -4 }, { -20817, 10, -4 }, { 26146, 10, -4 }, { -20468, 10, -4 }, { 45864, 10, -4 }, { 7014, 10, -4 }, { -33641, 10, -4 }, { 29529, 10, -4 }, { 20089, 10, -4 }, { 48542, 10, -4 }, { -40496, 10, -4 }, { -40644, 10, -4 }, { 6305, 10, -3 }, { -54353, 10, -4 }, { -54502, 10, -4 }, { -61356, 10, -4 }, { 13516, 10, -4 }, { 582, 10, -4 }, { -44, 10, -4 }, { 30969, 10, -4 }, { 20484, 10, -4 }, { 6559, 10, -4 }, { 22194, 10, -4 }, { -27151, 10, -4 }, { 38248, 10, -4 }, { 22464, 10, -4 }, { 14718, 10, -4 }, { 25052, 10, -4 }, { -14692, 10, -4 }, { -14563, 10, -4 }, { -20504, 10, -4 }, { -13727, 10, -4 }, { 33704, 10, -4 }, { -22998, 10, -4 }, { -28684, 10, -4 }, { -18772, 10, -4 }, { -727, 10, -4 }, { 39668, 10, -4 }, { 42167, 10, -4 }, { 4631, 10, -3 }, { -35587, 10, -4 }, { -35182, 10, -4 }, { -35416, 10, -4 }, { 6971, 10, -3 }, { 65055, 10, -4 }, { 65728, 10, -4 }, { -59955, 10, -4 }, { -72144, 10, -4 }, { 5277, 10, -4 }, { 10052, 10, -4 }, { 18069, 10, -4 } }, y { { 2457, 10, -4 }, { -1794, 10, -4 }, { -31265, 10, -4 }, { 57956, 10, -4 }, { -12737, 10, -4 }, { -26917, 10, -4 }, { 2385, 10, -3 }, { -7694, 10, -4 }, { -16361, 10, -4 }, { 6765, 10, -4 }, { -8806, 10, -4 }, { -12933, 10, -4 }, { 10402, 10, -4 }, { 1394, 10, -4 }, { -22772, 10, -4 }, { -26681, 10, -4 }, { 18729, 10, -4 }, { 29208, 10, -4 }, { -16357, 10, -4 }, { 2966, 10, -4 }, { 21783, 10, -4 }, { 31509, 10, -4 }, { -31154, 10, -4 }, { 42458, 10, -4 }, { -17091, 10, -4 }, { 34987, 10, -4 }, { 45166, 10, -4 }, { -35805, 10, -4 }, { -6776, 10, -4 }, { -28084, 10, -4 }, { -39676, 10, -4 }, { -7454, 10, -4 }, { -28761, 10, -4 }, { -18448, 10, -4 }, { 67938, 10, -4 }, { -27005, 10, -4 }, { -15875, 10, -4 }, { -1727, 10, -4 }, { -5974, 10, -4 }, { -13242, 10, -4 }, { -592, 10, -3 }, { 4349, 10, -4 }, { -22804, 10, -4 }, { -30214, 10, -4 }, { -345, 10, -2 }, { -2921, 10, -3 }, { -26247, 10, -4 }, { -9412, 10, -4 }, { 13476, 10, -4 }, { -2431, 10, -4 }, { 14034, 10, -4 }, { 35154, 10, -4 }, { 25472, 10, -4 }, { 39882, 10, -4 }, { 49979, 10, -4 }, { 37227, 10, -4 }, { -44414, 10, -4 }, { -2768, 10, -3 }, { -649, 10, -4 }, { 1839, 10, -4 }, { -3618, 10, -3 }, { -3124, 10, -3 }, { -43001, 10, -4 }, { -47886, 10, -4 }, { -37318, 10, -4 }, { -18971, 10, -4 }, { 66144, 10, -4 }, { 69018, 10, -4 }, { 77483, 10, -4 } }, z { { -20617, 10, -4 }, { 29165, 10, -4 }, { 6905, 10, -4 }, { -8921, 10, -4 }, { 8576, 10, -4 }, { 1511, 10, -4 }, { 5515, 10, -4 }, { 5665, 10, -4 }, { 11911, 10, -4 }, { 4665, 10, -4 }, { 15088, 10, -4 }, { -8371, 10, -4 }, { 7411, 10, -4 }, { 11675, 10, -4 }, { 15098, 10, -4 }, { -8062, 10, -4 }, { 702, 10, -4 }, { 142, 10, -3 }, { -502, 10, -3 }, { 26665, 10, -4 }, { -3533, 10, -4 }, { 6451, 10, -4 }, { -132, 10, -3 }, { -1736, 10, -4 }, { -6591, 10, -4 }, { -6726, 10, -4 }, { -5814, 10, -4 }, { -15411, 10, -4 }, { -13009, 10, -4 }, { -1621, 10, -4 }, { -16868, 10, -4 }, { -1446, 10, -3 }, { -3068, 10, -4 }, { -949, 10, -3 }, { -7786, 10, -4 }, { 9753, 10, -4 }, { 22848, 10, -4 }, { 1199, 10, -3 }, { 25339, 10, -4 }, { -15256, 10, -4 }, { -12871, 10, -4 }, { 6491, 10, -4 }, { 21539, 10, -4 }, { 19169, 10, -4 }, { -5063, 10, -4 }, { -1816, 10, -3 }, { -7643, 10, -4 }, { -12437, 10, -4 }, { 29741, 10, -4 }, { 33017, 10, -4 }, { -44, 10, -2 }, { -3542, 10, -4 }, { 10289, 10, -4 }, { 13277, 10, -4 }, { -905, 10, -4 }, { -995, 10, -3 }, { -17668, 10, -4 }, { -22401, 10, -4 }, { 38665, 10, -4 }, { -16965, 10, -4 }, { 3402, 10, -4 }, { -14747, 10, -4 }, { -27106, 10, -4 }, { -10126, 10, -4 }, { 804, 10, -4 }, { -10617, 10, -4 }, { -14778, 10, -4 }, { 2549, 10, -4 }, { -10625, 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 "0396642A00000001" }, { 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 { 1020954, 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 { 61068, 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 { "10290309 65 17327755392750159888", "10675989 125 18122630723295786540", "10721379 63 18338520862280071005", 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{ 181, 10, -2 }, { 837, 10, -2 }, { 1319, 10, -2 }, { -8, 10, -1 }, { -1624, 10, -2 }, { 624, 10, -2 }, { -1301, 10, -2 }, { 356, 10, -2 }, { 108, 10, -2 }, { -6, 10, -1 }, { -49, 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 { 1474262, 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 { 3762, 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, 15, 21, 27, 2, 10, 3, 26, 32, 8, 18, 16, 25, 33, 34, 4, 11, 19, 20, 29, 24, 17, 9, 12, 5, 23, 30, 14, 31, 28, 6, 7, 13, 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 { "39", "1 -0.19", "10 -0.18", "13 -0.33", "14 0.45", "15 0.3", "16 0.3", "18 -0.15", "19 0.41", "2 -0.68", "20 0.28", "21 -0.15", "22 0.26", "23 0.57", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.08", "28 0.06", "29 -0.15", "3 -0.57", "30 -0.15", "32 0.19", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.36", "5 -0.81", "51 0.15", "55 0.15", "56 0.15", "59 0.4", "6 -0.66", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 0.05", "8 0.18", "9 0.27" } }, { 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 { 76, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 cation", "1 7 cation", "5 7 10 13 17 18 rings", "6 17 18 21 24 26 27 rings", "6 25 29 30 32 33 34 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 35, 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 1 } } }