PC-Compounds ::= { { id { id cid 68560299 }, 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 }, element { cl, s, o, o, o, 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, 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, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 31, 28, 31, 14, 17, 9, 26, 17, 27, 32, 27, 10, 11, 13, 19, 12, 16, 15, 17, 15, 18, 19, 33, 34, 21, 22, 23, 35, 24, 36, 20, 37, 25, 24, 27, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 26, 48, 28, 29, 30, 49, 31, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -78104, 10, -4 }, { -49423, 10, -4 }, { -249, 10, -3 }, { -20807, 10, -4 }, { -8745, 10, -4 }, { 64407, 10, -4 }, { 69206, 10, -4 }, { 11022, 10, -4 }, { -8352, 10, -4 }, { 23085, 10, -4 }, { 10234, 10, -4 }, { 30163, 10, -4 }, { 664, 10, -4 }, { -13387, 10, -4 }, { 21934, 10, -4 }, { 28221, 10, -4 }, { -98, 10, -3 }, { 42994, 10, -4 }, { -10749, 10, -4 }, { 48258, 10, -4 }, { -2646, 10, -3 }, { -12814, 10, -4 }, { -11734, 10, -4 }, { 40969, 10, -4 }, { -244, 10, -2 }, { -30282, 10, -4 }, { 61499, 10, -4 }, { -44035, 10, -4 }, { -54426, 10, -4 }, { -66977, 10, -4 }, { -657, 10, -2 }, { 77208, 10, -4 }, { -2827, 10, -4 }, { 5067, 10, -4 }, { 24413, 10, -4 }, { 2266, 10, -3 }, { 48588, 10, -4 }, { -34994, 10, -4 }, { -28554, 10, -4 }, { -26484, 10, -4 }, { -20894, 10, -4 }, { -3245, 10, -4 }, { -13508, 10, -4 }, { -18223, 10, -4 }, { -1392, 10, -4 }, { -14355, 10, -4 }, { 4508, 10, -3 }, { -29119, 10, -4 }, { -5329, 10, -3 }, { -76432, 10, -4 }, { 78026, 10, -4 }, { 78102, 10, -4 }, { 85177, 10, -4 } }, y { { -28862, 10, -4 }, { -26382, 10, -4 }, { 31131, 10, -4 }, { -21875, 10, -4 }, { 24822, 10, -4 }, { -9882, 10, -4 }, { -22036, 10, -4 }, { 2786, 10, -4 }, { -18612, 10, -4 }, { -3275, 10, -4 }, { 14824, 10, -4 }, { 5259, 10, -4 }, { -2772, 10, -4 }, { 40399, 10, -4 }, { 16639, 10, -4 }, { -15533, 10, -4 }, { 23692, 10, -4 }, { 1388, 10, -4 }, { -8878, 10, -4 }, { -10847, 10, -4 }, { 32634, 10, -4 }, { 47365, 10, -4 }, { 50534, 10, -4 }, { -1916, 10, -3 }, { -5613, 10, -4 }, { -14067, 10, -4 }, { -14913, 10, -4 }, { -15071, 10, -4 }, { -7692, 10, -4 }, { -11373, 10, -4 }, { -21424, 10, -4 }, { -13203, 10, -4 }, { 5014, 10, -4 }, { -10448, 10, -4 }, { 25206, 10, -4 }, { -2215, 10, -3 }, { 805, 10, -3 }, { 38884, 10, -4 }, { 29242, 10, -4 }, { 23736, 10, -4 }, { 54656, 10, -4 }, { 52549, 10, -4 }, { 4006, 10, -3 }, { 59217, 10, -4 }, { 54124, 10, -4 }, { 46725, 10, -4 }, { -28682, 10, -4 }, { 1831, 10, -4 }, { 22, 10, -4 }, { -6835, 10, -4 }, { -8495, 10, -4 }, { -24041, 10, -4 }, { -935, 10, -3 } }, z { { -18591, 10, -4 }, { -11317, 10, -4 }, { -6098, 10, -4 }, { -2136, 10, -4 }, { 15138, 10, -4 }, { -1687, 10, -3 }, { 2082, 10, -4 }, { 11202, 10, -4 }, { 3088, 10, -4 }, { 8504, 10, -4 }, { 4729, 10, -4 }, { 12, 10, -4 }, { 19667, 10, -4 }, { -6656, 10, -4 }, { -2278, 10, -4 }, { 12885, 10, -4 }, { 5389, 10, -4 }, { -4336, 10, -4 }, { 1192, 10, -3 }, { -38, 10, -4 }, { -5147, 10, -4 }, { -20234, 10, -4 }, { 466, 10, -3 }, { 8444, 10, -4 }, { 12689, 10, -4 }, { 3657, 10, -4 }, { -4485, 10, -4 }, { 355, 10, -4 }, { 5584, 10, -4 }, { -66, 10, -4 }, { -9399, 10, -4 }, { -22354, 10, -4 }, { 26513, 10, -4 }, { 26119, 10, -4 }, { -8407, 10, -4 }, { 19432, 10, -4 }, { -10844, 10, -4 }, { -8031, 10, -4 }, { 5028, 10, -4 }, { -11551, 10, -4 }, { -21424, 10, -4 }, { -21537, 10, -4 }, { -28376, 10, -4 }, { 3005, 10, -4 }, { 5222, 10, -4 }, { 14561, 10, -4 }, { 11729, 10, -4 }, { 1894, 10, -3 }, { 131, 10, -2 }, { 2624, 10, -4 }, { -32185, 10, -4 }, { -23546, 10, -4 }, { -15923, 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 "041625AB00000001" }, { 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 { 6671, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45764, 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 17970893471734951426", "10815517 723 18341061714089395593", "11115154 58 18408040736901369057", "11297750 10 18342447149995495632", "11386260 185 18120071022683818815", "11578080 2 18130211710541593896", "11720765 8 18267862977100430349", "12166972 35 18199464536727275907", "12645989 146 18340484569295635951", "12788726 201 18187923932925947658", "13540713 4 18200576026924401968", "13540713 5 17751637642448294474", "13631057 29 18410295770788206256", "13690498 29 18411705344520909542", "14068700 675 18408885131455402828", "14117953 113 18342166757998811863", "14289585 56 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"23559900 14 18122898992107548083", "23576562 1 18119242007912345527", "244849 19 17559368324310060336", "24771750 20 17104825007444808741", "255183 451 18196372739662821647", "3004659 81 18341330071687663074", "3103668 31 18261382296926764461", "340366 18 18198901607785026007", "4066623 53 18334009536144237804", "437815 12 18342457066974189511", "563151 97 17823149934711831290", "58902169 19 18200301265366567071", "5969126 39 18409728439794024128", "70251023 43 18412262857008771912", "7164475 11 18262512594314900952", "7237137 82 18262524684890685244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62496, 10, -2 }, { 1751, 10, -2 }, { 547, 10, -2 }, { 167, 10, -2 }, { 152, 10, -2 }, { 997, 10, -2 }, { -46, 10, -2 }, { -243, 10, -1 }, { -1117, 10, -2 }, { -448, 10, -2 }, { -215, 10, -2 }, { 53, 10, -2 }, { -13, 10, -2 }, { -67, 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 { 1344195, 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 { 3511, 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, 5, 115, 114, 98, 111, 66, 75, 99, 121, 86, 94, 113, 63, 76, 70, 119, 51, 107, 100, 17, 80, 48, 27, 122, 52, 123, 40, 87, 71, 104, 64, 57, 90, 25, 68, 45, 38, 34, 116, 49, 65, 105, 41, 55, 30, 79, 58, 23, 16, 31, 59, 91, 7, 61, 69, 10, 37, 73, 20, 118, 60, 117, 109, 74, 92, 50, 11, 103, 43, 19, 53, 106, 22, 95, 102, 18, 110, 62, 42, 29, 83, 108, 85, 13, 21, 39, 120, 67, 96, 81, 15, 32, 101, 44, 9, 93, 84, 33, 47, 112, 54, 78, 97, 82, 88, 72, 36, 89, 8, 46, 28, 56, 12, 14, 6, 35, 26, 77, 2, 3, 4, 24 } } } } }, 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 { "35", "1 -0.12", "10 -0.15", "11 -0.24", "13 0.44", "14 0.28", "15 -0.15", "16 -0.15", "17 0.81", "18 -0.15", "19 0.11", "2 -0.08", "20 0.09", "24 -0.15", "25 -0.15", "26 0.14", "27 0.63", "28 0.04", "29 -0.15", "3 -0.43", "30 -0.15", "31 0.16", "32 0.28", "35 0.15", "36 0.15", "37 0.15", "4 -0.02", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.43", "7 -0.57", "8 0.05", "9 -0.41" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 5 acceptor", "1 7 acceptor", "1 8 cation", "1 9 acceptor", "4 14 21 22 23 hydrophobe", "5 2 28 29 30 31 rings", "5 4 9 19 25 26 rings", "5 8 10 11 12 15 rings", "6 10 12 16 18 20 24 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }