PC-Compounds ::= { { id { id cid 68918241 }, 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 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 17, 29, 31, 5, 6, 17, 11, 18, 20, 7, 14, 32, 8, 15, 33, 8, 34, 35, 36, 37, 10, 12, 21, 22, 11, 38, 39, 13, 16, 40, 41, 16, 19, 23, 42, 43, 24, 44, 45, 46, 47, 18, 48, 49, 20, 25, 26, 50, 51, 52, 53, 54, 55, 27, 56, 57, 28, 58, 59, 30, 60, 29, 61, 62, 63, 64, 65, 66, 67, 30, 68, 69, 70, 71 }, order { double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 14, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 15, bottom 8, below 33, 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, 70, 71 }, conformers { { x { { 6209, 10, -4 }, { -43044, 10, -4 }, { 23979, 10, -4 }, { -1157, 10, -3 }, { 29992, 10, -4 }, { 34316, 10, -4 }, { 44797, 10, -4 }, { 47269, 10, -4 }, { -6646, 10, -4 }, { -2498, 10, -4 }, { -13186, 10, -4 }, { -21689, 10, -4 }, { -26267, 10, -4 }, { 28266, 10, -4 }, { 35183, 10, -4 }, { -31375, 10, -4 }, { 10486, 10, -4 }, { 732, 10, -4 }, { -32902, 10, -4 }, { -2347, 10, -3 }, { -3997, 10, -4 }, { 1937, 10, -4 }, { 31392, 10, -4 }, { 43136, 10, -4 }, { -46025, 10, -4 }, { -26561, 10, -4 }, { 2943, 10, -3 }, { 43783, 10, -4 }, { -39643, 10, -4 }, { -49241, 10, -4 }, { -32794, 10, -4 }, { 25524, 10, -4 }, { 31842, 10, -4 }, { 51622, 10, -4 }, { 46335, 10, -4 }, { 56303, 10, -4 }, { 4855, 10, -3 }, { -968, 10, -4 }, { 7041, 10, -4 }, { -23058, 10, -4 }, { -24541, 10, -4 }, { 34605, 10, -4 }, { 18004, 10, -4 }, { 3963, 10, -3 }, { 25147, 10, -4 }, { -32648, 10, -4 }, { -41228, 10, -4 }, { 4628, 10, -4 }, { -1415, 10, -4 }, { 6675, 10, -4 }, { -9352, 10, -4 }, { -7093, 10, -4 }, { 323, 10, -4 }, { 12612, 10, -4 }, { -507, 10, -4 }, { 41704, 10, -4 }, { 24841, 10, -4 }, { 53348, 10, -4 }, { 3848, 10, -3 }, { -53617, 10, -4 }, { -18781, 10, -4 }, { 19098, 10, -4 }, { 31675, 10, -4 }, { 36053, 10, -4 }, { 33757, 10, -4 }, { 49489, 10, -4 }, { 48675, 10, -4 }, { -5937, 10, -3 }, { -37243, 10, -4 }, { -29267, 10, -4 }, { -24614, 10, -4 } }, y { { 1741, 10, -4 }, { 34275, 10, -4 }, { 6715, 10, -4 }, { 1288, 10, -4 }, { 11147, 10, -4 }, { 3742, 10, -4 }, { 749, 10, -3 }, { 8992, 10, -4 }, { -35678, 10, -4 }, { -2067, 10, -3 }, { -11901, 10, -4 }, { -37449, 10, -4 }, { -15434, 10, -4 }, { 26182, 10, -4 }, { -11244, 10, -4 }, { -29246, 10, -4 }, { 5408, 10, -4 }, { 8794, 10, -4 }, { -3877, 10, -4 }, { 6452, 10, -4 }, { -41073, 10, -4 }, { -43806, 10, -4 }, { 30012, 10, -4 }, { -13914, 10, -4 }, { -1163, 10, -4 }, { 19376, 10, -4 }, { 44916, 10, -4 }, { -28794, 10, -4 }, { 21815, 10, -4 }, { 11718, 10, -4 }, { 44186, 10, -4 }, { 5487, 10, -4 }, { 921, 10, -3 }, { 13609, 10, -4 }, { -2965, 10, -4 }, { 3757, 10, -4 }, { 19593, 10, -4 }, { -17883, 10, -4 }, { -19141, 10, -4 }, { -34368, 10, -4 }, { -48033, 10, -4 }, { 31919, 10, -4 }, { 29259, 10, -4 }, { -16633, 10, -4 }, { -15476, 10, -4 }, { -34169, 10, -4 }, { -28959, 10, -4 }, { 6431, 10, -4 }, { 1949, 10, -3 }, { -40564, 10, -4 }, { -35392, 10, -4 }, { -5155, 10, -3 }, { -405, 10, -2 }, { -42706, 10, -4 }, { -54476, 10, -4 }, { 274, 10, -2 }, { 24486, 10, -4 }, { -10069, 10, -4 }, { -875, 10, -3 }, { -8933, 10, -4 }, { 26886, 10, -4 }, { 47884, 10, -4 }, { 47491, 10, -4 }, { 50776, 10, -4 }, { -32962, 10, -4 }, { -30535, 10, -4 }, { -34258, 10, -4 }, { 1379, 10, -3 }, { 5346, 10, -3 }, { 46249, 10, -4 }, { 41608, 10, -4 } }, z { { 16489, 10, -4 }, { 13636, 10, -4 }, { 2561, 10, -4 }, { -4064, 10, -4 }, { -10132, 10, -4 }, { 12569, 10, -4 }, { -8629, 10, -4 }, { 634, 10, -3 }, { -11833, 10, -4 }, { -1274, 10, -3 }, { -7209, 10, -4 }, { -15604, 10, -4 }, { -4664, 10, -4 }, { -12351, 10, -4 }, { 15497, 10, -4 }, { -6846, 10, -4 }, { 551, 10, -3 }, { -5475, 10, -4 }, { 339, 10, -4 }, { 599, 10, -4 }, { 237, 10, -3 }, { -217, 10, -2 }, { -26766, 10, -4 }, { 28221, 10, -4 }, { 4712, 10, -4 }, { 4997, 10, -4 }, { -29037, 10, -4 }, { 31274, 10, -4 }, { 9266, 10, -4 }, { 9138, 10, -4 }, { 13533, 10, -4 }, { -18369, 10, -4 }, { 21747, 10, -4 }, { -14581, 10, -4 }, { -11573, 10, -4 }, { 9575, 10, -4 }, { 8836, 10, -4 }, { -23249, 10, -4 }, { -7573, 10, -4 }, { -26066, 10, -4 }, { -15114, 10, -4 }, { -548, 10, -3 }, { -10115, 10, -4 }, { 704, 10, -3 }, { 16769, 10, -4 }, { 2868, 10, -4 }, { -11638, 10, -4 }, { -154, 10, -2 }, { -5228, 10, -4 }, { 4827, 10, -4 }, { 10041, 10, -4 }, { 3226, 10, -4 }, { -32021, 10, -4 }, { -19483, 10, -4 }, { -21211, 10, -4 }, { -29355, 10, -4 }, { -33604, 10, -4 }, { 2731, 10, -3 }, { 36698, 10, -4 }, { 4673, 10, -4 }, { 5008, 10, -4 }, { -26968, 10, -4 }, { -39436, 10, -4 }, { -22584, 10, -4 }, { 32675, 10, -4 }, { 4045, 10, -3 }, { 23147, 10, -4 }, { 12502, 10, -4 }, { 17288, 10, -4 }, { 337, 10, -3 }, { 20348, 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 "041B9BE100000001" }, { 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 { 723724, 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 { 5092, 10, -2 } }, { urn { label "Fingerprint", name 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10, -2 }, { 382, 10, -2 }, { 8, 10, -2 }, { -736, 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 { 1299753, 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 { 3495, 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, 12, 48, 24, 15, 44, 27, 36, 59, 10, 70, 57, 31, 37, 9, 42, 23, 38, 35, 39, 47, 62, 58, 53, 19, 20, 46, 45, 30, 60, 8, 6, 63, 65, 25, 43, 68, 33, 29, 40, 7, 18, 61, 21, 67, 22, 17, 3, 69, 13, 71, 11, 54, 52, 32, 56, 5, 34, 14, 51, 66, 64, 28, 16, 55, 2, 26, 49, 50, 41, 4 } } } } }, 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 { "21", "1 -0.57", "10 0.18", "11 -0.33", "13 -0.18", "16 0.18", "17 0.57", "18 0.32", "2 -0.36", "20 -0.15", "25 -0.15", "26 -0.15", "29 0.08", "3 -0.66", "30 -0.15", "31 0.28", "4 0.05", "5 0.3", "6 0.3", "60 0.15", "61 0.15", "68 0.15" } }, { 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 { 98, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 28 hydrophobe", "1 4 cation", "3 9 21 22 hydrophobe", "5 3 5 6 7 8 rings", "5 4 11 13 19 20 rings", "6 19 20 25 26 29 30 rings", "6 9 10 11 12 13 16 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }