PC-Compounds ::= { { id { id cid 72676191 }, 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, 70, 71, 72, 73 }, 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, 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, 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, 18, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 32, 22, 66, 20, 31, 37, 9, 14, 21, 15, 16, 20, 13, 19, 27, 9, 10, 11, 12, 38, 39, 13, 17, 15, 40, 41, 16, 42, 43, 14, 22, 44, 45, 46, 47, 48, 19, 26, 20, 23, 24, 49, 28, 29, 50, 51, 52, 53, 25, 54, 55, 25, 56, 57, 58, 59, 30, 60, 61, 62, 63, 31, 64, 32, 33, 31, 65, 34, 35, 67, 36, 68, 36, 69, 70, 71, 72, 73 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 22, below 44, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -33288, 10, -4 }, { -38622, 10, -4 }, { 55495, 10, -4 }, { 5619, 10, -4 }, { -16356, 10, -4 }, { 33784, 10, -4 }, { -18477, 10, -4 }, { 7492, 10, -4 }, { -2406, 10, -4 }, { -39, 10, -3 }, { 14373, 10, -4 }, { 18619, 10, -4 }, { -14153, 10, -4 }, { -23182, 10, -4 }, { 24125, 10, -4 }, { 27947, 10, -4 }, { 3771, 10, -4 }, { 53067, 10, -4 }, { -7756, 10, -4 }, { 47698, 10, -4 }, { -17686, 10, -4 }, { -27981, 10, -4 }, { 51865, 10, -4 }, { 68399, 10, -4 }, { 65424, 10, -4 }, { 1616, 10, -3 }, { -32241, 10, -4 }, { -7473, 10, -4 }, { -31751, 10, -4 }, { 16594, 10, -4 }, { 4936, 10, -4 }, { -38877, 10, -4 }, { -37654, 10, -4 }, { -51906, 10, -4 }, { -50685, 10, -4 }, { -57811, 10, -4 }, { -6672, 10, -4 }, { -31, 10, -2 }, { 1807, 10, -4 }, { 7038, 10, -4 }, { 20089, 10, -4 }, { 24764, 10, -4 }, { 14181, 10, -4 }, { -32092, 10, -4 }, { 18788, 10, -4 }, { 28914, 10, -4 }, { 3579, 10, -3 }, { 22601, 10, -4 }, { 49241, 10, -4 }, { -14447, 10, -4 }, { -11253, 10, -4 }, { -31916, 10, -4 }, { -20077, 10, -4 }, { 52082, 10, -4 }, { 43602, 10, -4 }, { 7371, 10, -3 }, { 73643, 10, -4 }, { 72151, 10, -4 }, { 6456, 10, -3 }, { 25414, 10, -4 }, { -34739, 10, -4 }, { -38951, 10, -4 }, { -33337, 10, -4 }, { -16811, 10, -4 }, { 2619, 10, -3 }, { -41616, 10, -4 }, { -32211, 10, -4 }, { -57452, 10, -4 }, { -55278, 10, -4 }, { -67956, 10, -4 }, { -4268, 10, -4 }, { -13404, 10, -4 }, { -11423, 10, -4 } }, y { { 9958, 10, -4 }, { -8902, 10, -4 }, { 16691, 10, -4 }, { -61691, 10, -4 }, { 15159, 10, -4 }, { 17497, 10, -4 }, { -21666, 10, -4 }, { 4065, 10, -4 }, { 14976, 10, -4 }, { -8685, 10, -4 }, { 8937, 10, -4 }, { 1491, 10, -4 }, { -9116, 10, -4 }, { 2103, 10, -4 }, { 20544, 10, -4 }, { 13457, 10, -4 }, { -21717, 10, -4 }, { 23117, 10, -4 }, { -29584, 10, -4 }, { 18826, 10, -4 }, { 20478, 10, -4 }, { 365, 10, -4 }, { 1297, 10, -3 }, { 22542, 10, -4 }, { 18201, 10, -4 }, { -27682, 10, -4 }, { -26073, 10, -4 }, { -43008, 10, -4 }, { 25011, 10, -4 }, { -41095, 10, -4 }, { -48636, 10, -4 }, { 19405, 10, -4 }, { 34833, 10, -4 }, { 23621, 10, -4 }, { 3905, 10, -3 }, { 33444, 10, -4 }, { -68888, 10, -4 }, { 13484, 10, -4 }, { 25042, 10, -4 }, { 11757, 10, -4 }, { 66, 10, -3 }, { -7082, 10, -4 }, { -122, 10, -3 }, { 1937, 10, -4 }, { 29599, 10, -4 }, { 23049, 10, -4 }, { 10867, 10, -4 }, { 22101, 10, -4 }, { 33075, 10, -4 }, { 13182, 10, -4 }, { 29284, 10, -4 }, { 9796, 10, -4 }, { -3222, 10, -4 }, { 2465, 10, -4 }, { 14374, 10, -4 }, { 32041, 10, -4 }, { 14887, 10, -4 }, { 10687, 10, -4 }, { 26574, 10, -4 }, { -22022, 10, -4 }, { -31351, 10, -4 }, { -17651, 10, -4 }, { -3279, 10, -3 }, { -48455, 10, -4 }, { -4559, 10, -3 }, { -9895, 10, -4 }, { 39334, 10, -4 }, { 19253, 10, -4 }, { 46706, 10, -4 }, { 36727, 10, -4 }, { -79069, 10, -4 }, { -64664, 10, -4 }, { -69722, 10, -4 } }, z { { -25144, 10, -4 }, { 25508, 10, -4 }, { 16368, 10, -4 }, { -10315, 10, -4 }, { 9553, 10, -4 }, { 8247, 10, -4 }, { 3953, 10, -4 }, { 8625, 10, -4 }, { 14483, 10, -4 }, { 5944, 10, -4 }, { -4449, 10, -4 }, { 19215, 10, -4 }, { 712, 10, -3 }, { 11081, 10, -4 }, { -2335, 10, -4 }, { 21034, 10, -4 }, { 1626, 10, -4 }, { -6722, 10, -4 }, { 56, 10, -3 }, { 696, 10, -3 }, { -3969, 10, -4 }, { 25539, 10, -4 }, { -18391, 10, -4 }, { -9017, 10, -4 }, { -23494, 10, -4 }, { -1599, 10, -4 }, { 3065, 10, -4 }, { -3407, 10, -4 }, { -6852, 10, -4 }, { -5584, 10, -4 }, { -645, 10, -3 }, { -17451, 10, -4 }, { 1101, 10, -4 }, { -201, 10, -2 }, { -1547, 10, -4 }, { -12148, 10, -4 }, { -1101, 10, -3 }, { 25351, 10, -4 }, { 13527, 10, -4 }, { -12048, 10, -4 }, { -8849, 10, -4 }, { 16237, 10, -4 }, { 2888, 10, -3 }, { 4726, 10, -4 }, { 745, 10, -4 }, { -11778, 10, -4 }, { 28217, 10, -4 }, { 25122, 10, -4 }, { -945, 10, -3 }, { -1147, 10, -3 }, { -5272, 10, -4 }, { 29496, 10, -4 }, { 32226, 10, -4 }, { -15252, 10, -4 }, { -25401, 10, -4 }, { -7971, 10, -4 }, { -3179, 10, -4 }, { -27698, 10, -4 }, { -30513, 10, -4 }, { -1081, 10, -4 }, { 12298, 10, -4 }, { 1394, 10, -4 }, { -5492, 10, -4 }, { -3889, 10, -4 }, { -802, 10, -3 }, { 34705, 10, -4 }, { 9361, 10, -4 }, { -28352, 10, -4 }, { 4637, 10, -4 }, { -14211, 10, -4 }, { -14248, 10, -4 }, { -18548, 10, -4 }, { -1175, 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 "0454F35F00000001" }, { 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 { 1095341, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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10, 0 }, { 153, 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 { 157249, 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 { 3964, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 25, 116, 77, 33, 109, 62, 118, 21, 4, 18, 113, 71, 54, 3, 13, 86, 111, 40, 83, 98, 55, 87, 104, 50, 31, 121, 85, 14, 44, 60, 66, 9, 68, 112, 5, 103, 64, 81, 97, 42, 59, 58, 122, 115, 107, 63, 75, 41, 23, 2, 69, 49, 89, 65, 11, 93, 72, 124, 96, 27, 10, 79, 8, 92, 57, 45, 39, 26, 110, 80, 94, 73, 123, 114, 7, 100, 102, 36, 108, 78, 74, 47, 43, 52, 19, 17, 95, 84, 82, 120, 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"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 4 acceptor", "1 5 cation", "1 7 cation", "4 18 23 24 25 rings", "5 7 10 13 17 19 rings", "6 17 19 26 28 30 31 rings", "6 29 32 33 34 35 36 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 37, 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 1 } } }