PC-Compounds ::= { { id { id cid 56604815 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 26, 27, 21, 22, 16, 28, 32, 35, 33, 36, 11, 13, 16, 15, 17, 18, 25, 27, 27, 28, 55, 12, 37, 38, 14, 39, 40, 14, 20, 19, 16, 41, 42, 21, 43, 44, 22, 45, 46, 23, 47, 24, 48, 49, 50, 51, 52, 24, 25, 53, 26, 54, 29, 30, 31, 33, 56, 32, 57, 34, 34, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, double, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -27021, 10, -4 }, { 9466, 10, -3 }, { 53135, 10, -4 }, { -33909, 10, -4 }, { -88941, 10, -4 }, { -77799, 10, -4 }, { 49701, 10, -4 }, { 77484, 10, -4 }, { -14982, 10, -4 }, { -39065, 10, -4 }, { 54837, 10, -4 }, { 42838, 10, -4 }, { 35672, 10, -4 }, { 31391, 10, -4 }, { 72243, 10, -4 }, { 5739, 10, -3 }, { 75005, 10, -4 }, { 91869, 10, -4 }, { 17964, 10, -4 }, { 26526, 10, -4 }, { 80669, 10, -4 }, { 9713, 10, -3 }, { 8705, 10, -4 }, { 12962, 10, -4 }, { -5281, 10, -4 }, { -9875, 10, -4 }, { -26818, 10, -4 }, { -42069, 10, -4 }, { -56483, 10, -4 }, { -60426, 10, -4 }, { -66066, 10, -4 }, { -7959, 10, -3 }, { -7395, 10, -3 }, { -83532, 10, -4 }, { -102587, 10, -4 }, { -91786, 10, -4 }, { 61952, 10, -4 }, { 60092, 10, -4 }, { 41929, 10, -4 }, { 43625, 10, -4 }, { 74904, 10, -4 }, { 76218, 10, -4 }, { 64275, 10, -4 }, { 79771, 10, -4 }, { 97313, 10, -4 }, { 93726, 10, -4 }, { 15052, 10, -4 }, { 2946, 10, -3 }, { 75547, 10, -4 }, { 79375, 10, -4 }, { 107953, 10, -4 }, { 92567, 10, -4 }, { 5819, 10, -4 }, { -4406, 10, -4 }, { -46755, 10, -4 }, { -53078, 10, -4 }, { -63359, 10, -4 }, { -94001, 10, -4 }, { -108616, 10, -4 }, { -10584, 10, -3 }, { -104502, 10, -4 }, { -93012, 10, -4 }, { -95913, 10, -4 }, { -97254, 10, -4 } }, y { { -34064, 10, -4 }, { 32872, 10, -4 }, { 8868, 10, -4 }, { 12008, 10, -4 }, { -8317, 10, -4 }, { 34944, 10, -4 }, { -10242, 10, -4 }, { 12145, 10, -4 }, { -11328, 10, -4 }, { -10871, 10, -4 }, { -2132, 10, -3 }, { -29701, 10, -4 }, { -11435, 10, -4 }, { -22548, 10, -4 }, { -1491, 10, -4 }, { -368, 10, -4 }, { 19077, 10, -4 }, { 12117, 10, -4 }, { -25919, 10, -4 }, { -3427, 10, -4 }, { 33233, 10, -4 }, { 26439, 10, -4 }, { -17924, 10, -4 }, { -6757, 10, -4 }, { -2113, 10, -3 }, { -34059, 10, -4 }, { -16992, 10, -4 }, { 2916, 10, -4 }, { 654, 10, -3 }, { 19192, 10, -4 }, { -2704, 10, -4 }, { 704, 10, -4 }, { 226, 10, -2 }, { 13356, 10, -4 }, { -4171, 10, -4 }, { 3776, 10, -3 }, { -27232, 10, -4 }, { -17162, 10, -4 }, { -29712, 10, -4 }, { -39994, 10, -4 }, { -6434, 10, -4 }, { -7525, 10, -4 }, { 1971, 10, -3 }, { 13664, 10, -4 }, { 6348, 10, -4 }, { 7499, 10, -4 }, { -34544, 10, -4 }, { 5263, 10, -4 }, { 3931, 10, -3 }, { 38196, 10, -4 }, { 26404, 10, -4 }, { 32279, 10, -4 }, { -485, 10, -4 }, { -4336, 10, -3 }, { -17391, 10, -4 }, { 26486, 10, -4 }, { -12526, 10, -4 }, { 15993, 10, -4 }, { -12586, 10, -4 }, { -2086, 10, -4 }, { 4198, 10, -4 }, { 48001, 10, -4 }, { 37538, 10, -4 }, { 31248, 10, -4 } }, z { { -2648, 10, -4 }, { -5061, 10, -4 }, { 13224, 10, -4 }, { 1832, 10, -4 }, { 8563, 10, -4 }, { -826, 10, -3 }, { 274, 10, -4 }, { 4185, 10, -4 }, { -121, 10, -4 }, { -564, 10, -4 }, { -8055, 10, -4 }, { -126, 10, -2 }, { 1084, 10, -4 }, { -6207, 10, -4 }, { 3771, 10, -4 }, { 6282, 10, -4 }, { -8533, 10, -4 }, { 7183, 10, -4 }, { -6996, 10, -4 }, { 7768, 10, -4 }, { -7909, 10, -4 }, { 7446, 10, -4 }, { -3, 10, -2 }, { 7025, 10, -4 }, { -912, 10, -4 }, { -2302, 10, -4 }, { -928, 10, -4 }, { 756, 10, -4 }, { 545, 10, -4 }, { -3809, 10, -4 }, { 4702, 10, -4 }, { 4507, 10, -4 }, { -4004, 10, -4 }, { 154, 10, -4 }, { 8106, 10, -4 }, { -8199, 10, -4 }, { -2182, 10, -4 }, { -16723, 10, -4 }, { -23507, 10, -4 }, { -8967, 10, -4 }, { -5591, 10, -4 }, { 12031, 10, -4 }, { -10663, 10, -4 }, { -16814, 10, -4 }, { -407, 10, -4 }, { 16948, 10, -4 }, { -12912, 10, -4 }, { 13528, 10, -4 }, { -349, 10, -4 }, { -1758, 10, -3 }, { 9088, 10, -4 }, { 15533, 10, -4 }, { 1232, 10, -3 }, { -3001, 10, -4 }, { -1779, 10, -4 }, { -713, 10, -3 }, { 8468, 10, -4 }, { 3, 10, -4 }, { 1168, 10, -3 }, { -2144, 10, -4 }, { 1491, 10, -3 }, { -1188, 10, -3 }, { 1946, 10, -4 }, { -15105, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "035FB88F00000001" }, { 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 { 1196382, 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 { 60986, 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 { "10 15 18334575750372874667", "10190206 1 18270665576843180159", "10930396 42 17095519621959071437", "11409948 8 18335712680620877611", "11421887 45 18339906161360154057", "11456790 92 13767929004983411157", "11578821 258 18411418393388173557", "11621639 148 18261398879789660301", "12098696 120 18272373096556240984", "12522641 68 18131348630786268511", "12539765 74 17988368053227273087", "13740195 50 18114465651801594915", "13947947 74 17988923375038903040", "14617042 71 18413111658178743129", "15064986 266 18271809072424036007", "15152005 290 18411699907050608270", "15183329 4 15913036570571713695", "15840311 113 18334298652600659438", "15890870 6 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Scientific Software", release "2019.06.18" }, value fvec { { 69544, 10, -2 }, { 3797, 10, -2 }, { 456, 10, -2 }, { 95, 10, -2 }, { 852, 10, -2 }, { 138, 10, -2 }, { 2, 10, -2 }, { 4395, 10, -2 }, { -247, 10, -2 }, { -148, 10, -2 }, { 169, 10, -2 }, { -58, 10, -2 }, { 1, 10, -1 }, { 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 { 1497884, 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 { 3864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 54, 32, 71, 34, 38, 20, 29, 68, 60, 10, 40, 46, 44, 78, 56, 5, 66, 7, 37, 62, 36, 4, 75, 6, 12, 76, 27, 57, 18, 73, 26, 23, 13, 67, 41, 35, 48, 14, 49, 74, 30, 43, 21, 19, 24, 33, 9, 22, 64, 79, 17, 31, 53, 16, 63, 3, 8, 61, 47, 59, 72, 77, 28, 70, 51, 50, 55, 58, 45, 69, 15, 65, 52, 25, 11, 39, 42, 2 } } } } }, 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 { "44", "1 -0.08", "10 -0.49", "11 0.3", "12 0.14", "13 0.12", "14 -0.14", "15 0.33", "16 0.57", "17 0.27", "18 0.27", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.28", "22 0.28", "23 0.05", "24 -0.15", "25 0.17", "26 -0.11", "27 0.44", "28 0.54", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.08", "34 -0.15", "35 0.28", "36 0.28", "4 -0.57", "47 0.15", "48 0.15", "5 -0.36", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "7 -0.48", "8 -0.81", "9 -0.57" } }, { 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 { 108, 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 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "5 1 9 25 26 27 rings", "5 7 11 12 13 14 rings", "6 13 14 19 20 23 24 rings", "6 2 8 17 18 21 22 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 36, 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 3 } } }