PC-Compounds ::= { { id { id cid 60192331 }, 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 { o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 20, 62, 21, 22, 32, 33, 30, 34, 13, 15, 22, 16, 17, 21, 14, 19, 25, 10, 11, 12, 13, 14, 18, 16, 35, 36, 17, 37, 38, 39, 40, 15, 20, 41, 42, 43, 44, 45, 19, 24, 26, 46, 47, 23, 31, 27, 28, 48, 29, 49, 50, 51, 52, 30, 53, 32, 54, 55, 33, 56, 57, 30, 58, 59, 60, 61, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 20, bottom 14, below 41, 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 { { 4737, 10, -3 }, { -44619, 10, -4 }, { 33419, 10, -4 }, { -66782, 10, -4 }, { 25163, 10, -4 }, { 20324, 10, -4 }, { -27034, 10, -4 }, { 34922, 10, -4 }, { 2012, 10, -4 }, { 13623, 10, -4 }, { -5115, 10, -4 }, { -8233, 10, -4 }, { 7711, 10, -4 }, { 26775, 10, -4 }, { 31808, 10, -4 }, { -18314, 10, -4 }, { -21115, 10, -4 }, { 13908, 10, -4 }, { 2736, 10, -3 }, { 3904, 10, -3 }, { -39874, 10, -4 }, { 22425, 10, -4 }, { -48207, 10, -4 }, { 4137, 10, -4 }, { 49389, 10, -4 }, { 31462, 10, -4 }, { -63046, 10, -4 }, { -45533, 10, -4 }, { 8087, 10, -4 }, { 21562, 10, -4 }, { 10391, 10, -4 }, { -69304, 10, -4 }, { -52842, 10, -4 }, { 39129, 10, -4 }, { -7384, 10, -4 }, { 1534, 10, -4 }, { -3701, 10, -4 }, { -11023, 10, -4 }, { 356, 10, -4 }, { 10058, 10, -4 }, { 3862, 10, -3 }, { -16673, 10, -4 }, { -23232, 10, -4 }, { -27605, 10, -4 }, { -19192, 10, -4 }, { 45453, 10, -4 }, { 32094, 10, -4 }, { -45949, 10, -4 }, { -6457, 10, -4 }, { 52683, 10, -4 }, { 52994, 10, -4 }, { 53343, 10, -4 }, { 42073, 10, -4 }, { -68254, 10, -4 }, { -647, 10, -2 }, { -34827, 10, -4 }, { -49199, 10, -4 }, { 472, 10, -4 }, { 4464, 10, -4 }, { 4284, 10, -4 }, { 13714, 10, -4 }, { 5186, 10, -3 }, { -65931, 10, -4 }, { -80168, 10, -4 }, { -51745, 10, -4 }, { -48725, 10, -4 }, { 40169, 10, -4 }, { 43948, 10, -4 }, { 44065, 10, -4 } }, y { { 32335, 10, -4 }, { 8273, 10, -4 }, { 44226, 10, -4 }, { -17156, 10, -4 }, { -54745, 10, -4 }, { 26969, 10, -4 }, { 12955, 10, -4 }, { -7089, 10, -4 }, { 9388, 10, -4 }, { -43, 10, -3 }, { 10177, 10, -4 }, { 5077, 10, -4 }, { 23484, 10, -4 }, { 3835, 10, -4 }, { 17861, 10, -4 }, { 17902, 10, -4 }, { 13304, 10, -4 }, { -14711, 10, -4 }, { -18538, 10, -4 }, { 21118, 10, -4 }, { 8461, 10, -4 }, { 38753, 10, -4 }, { 3583, 10, -4 }, { -24848, 10, -4 }, { -6807, 10, -4 }, { -31866, 10, -4 }, { 6305, 10, -4 }, { -11256, 10, -4 }, { -38219, 10, -4 }, { -41661, 10, -4 }, { 44912, 10, -4 }, { -3809, 10, -4 }, { -20158, 10, -4 }, { -57626, 10, -4 }, { -8, 10, -4 }, { 14444, 10, -4 }, { 5714, 10, -4 }, { -5416, 10, -4 }, { 31413, 10, -4 }, { 23636, 10, -4 }, { 19454, 10, -4 }, { 28573, 10, -4 }, { 17064, 10, -4 }, { 9378, 10, -4 }, { 23798, 10, -4 }, { 12932, 10, -4 }, { 23455, 10, -4 }, { 9401, 10, -4 }, { -22472, 10, -4 }, { -13857, 10, -4 }, { 3103, 10, -4 }, { -9695, 10, -4 }, { -33991, 10, -4 }, { 5504, 10, -4 }, { 16485, 10, -4 }, { -13552, 10, -4 }, { -13674, 10, -4 }, { -45933, 10, -4 }, { 50382, 10, -4 }, { 37276, 10, -4 }, { 51923, 10, -4 }, { 34281, 10, -4 }, { -2636, 10, -4 }, { -2417, 10, -4 }, { -30651, 10, -4 }, { -19147, 10, -4 }, { -6848, 10, -3 }, { -54838, 10, -4 }, { -53138, 10, -4 } }, z { { 12511, 10, -4 }, { -14843, 10, -4 }, { -8948, 10, -4 }, { 371, 10, -4 }, { -3837, 10, -4 }, { -496, 10, -4 }, { -4, 10, -2 }, { 48, 10, -3 }, { 2433, 10, -4 }, { 1578, 10, -4 }, { -11364, 10, -4 }, { 13316, 10, -4 }, { 6467, 10, -4 }, { 1365, 10, -4 }, { 1644, 10, -4 }, { -11036, 10, -4 }, { 13006, 10, -4 }, { 115, 10, -4 }, { -35, 10, -3 }, { 14708, 10, -4 }, { -3456, 10, -4 }, { -7735, 10, -4 }, { 8036, 10, -4 }, { -1046, 10, -4 }, { -286, 10, -4 }, { -1621, 10, -4 }, { 558, 10, -3 }, { 1054, 10, -3 }, { -2333, 10, -4 }, { -257, 10, -3 }, { -14398, 10, -4 }, { -3969, 10, -4 }, { 554, 10, -4 }, { -4014, 10, -4 }, { -14806, 10, -4 }, { -18961, 10, -4 }, { 23292, 10, -4 }, { 1198, 10, -3 }, { 4965, 10, -4 }, { 17187, 10, -4 }, { -6816, 10, -4 }, { -9233, 10, -4 }, { -20782, 10, -4 }, { 20804, 10, -4 }, { 15492, 10, -4 }, { 18094, 10, -4 }, { 22841, 10, -4 }, { 16991, 10, -4 }, { -1056, 10, -4 }, { -7965, 10, -4 }, { -3055, 10, -4 }, { 9485, 10, -4 }, { -1821, 10, -4 }, { 15215, 10, -4 }, { 1866, 10, -4 }, { 10362, 10, -4 }, { 206, 10, -2 }, { -3187, 10, -4 }, { -7026, 10, -4 }, { -19225, 10, -4 }, { -22115, 10, -4 }, { 20914, 10, -4 }, { -1431, 10, -3 }, { -4061, 10, -4 }, { 3481, 10, -4 }, { -9554, 10, -4 }, { -5026, 10, -4 }, { 542, 10, -3 }, { -12702, 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 "0396764B00000001" }, { 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 { 1002321, 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 { 61078, 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 { "10411042 1 18051133584114849194", "11136131 41 18336816598083791474", "11513181 2 17983026840319135998", "11578080 2 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"ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 141241, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3572, 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, 10, 16, 2, 11, 6, 14, 24, 22, 21, 26, 20, 19, 9, 4, 27, 18, 8, 17, 28, 13, 15, 7, 3, 23, 25, 12, 5 } } } } }, 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 { "33", "1 -0.68", "10 -0.18", "13 0.3", "14 -0.33", "15 0.48", "16 0.3", "17 0.3", "19 -0.15", "2 -0.57", "20 0.28", "21 0.57", "22 0.57", "23 0.06", "24 -0.15", "25 0.26", "26 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.06", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "49 0.15", "5 -0.36", "53 0.15", "58 0.15", "6 -0.66", "62 0.4", "7 -0.66", "8 0.05", "9 0.18" } }, { 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 { 78, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "5 8 10 14 18 19 rings", "6 18 19 24 26 29 30 rings", "6 4 23 27 28 32 33 rings", "6 6 9 10 13 14 15 rings", "6 7 9 11 12 16 17 rings" } } }, count { heavy-atom 34, 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 } } }