PC-Compounds ::= { { id { id cid 46969866 }, 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 }, element { 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 17, 18, 24, 23, 10, 11, 12, 13, 14, 15, 12, 21, 23, 25, 53, 9, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 19, 16, 38, 39, 17, 40, 41, 18, 42, 43, 44, 45, 46, 47, 48, 49, 20, 50, 22, 23, 22, 51, 52, 26, 27, 26, 28, 54, 29, 55, 29, 56, 57 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -94076, 10, -4 }, { -31305, 10, -4 }, { 15389, 10, -4 }, { 64925, 10, -4 }, { -67011, 10, -4 }, { 62599, 10, -4 }, { 12964, 10, -4 }, { 72455, 10, -4 }, { 8356, 10, -3 }, { 59973, 10, -4 }, { 79523, 10, -4 }, { 56825, 10, -4 }, { -7287, 10, -3 }, { 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10, -4 }, { -26553, 10, -4 }, { -25656, 10, -4 }, { -11829, 10, -4 }, { -1262, 10, -4 }, { -3792, 10, -4 }, { -23098, 10, -4 }, { -12058, 10, -4 }, { -2107, 10, -4 }, { -20951, 10, -4 }, { 1003, 10, -4 }, { -3262, 10, -4 }, { 7703, 10, -4 }, { 21107, 10, -4 }, { 20155, 10, -4 }, { 6126, 10, -4 }, { 9543, 10, -4 }, { 1905, 10, -3 }, { 8128, 10, -4 }, { 21881, 10, -4 }, { 31388, 10, -4 }, { 32803, 10, -4 }, { -44004, 10, -4 }, { -31852, 10, -4 }, { -28227, 10, -4 }, { -30309, 10, -4 }, { -25912, 10, -4 }, { -30158, 10, -4 }, { -6838, 10, -4 }, { -6684, 10, -4 }, { 6126, 10, -4 }, { -9885, 10, -4 }, { -3002, 10, -3 }, { -2767, 10, -3 }, { -16234, 10, -4 }, { -19315, 10, -4 }, { 4682, 10, -4 }, { 2123, 10, -4 }, { -3059, 10, -3 }, { -14807, 10, -4 }, { 4219, 10, -4 }, { 8592, 10, -4 }, { -12918, 10, -4 }, { 30575, 10, -4 }, { 29025, 10, -4 }, { 26044, 10, -4 }, { -1712, 10, -4 }, { 23724, 10, -4 }, { 39988, 10, -4 }, { 42415, 10, -4 } }, z { { 5865, 10, -4 }, { -543, 10, -4 }, { 4871, 10, -4 }, { -279, 10, -4 }, { -1683, 10, -4 }, { 4386, 10, -4 }, { -1238, 10, -4 }, { -7573, 10, -4 }, { 313, 10, -4 }, { -3169, 10, -4 }, { 138, 10, -4 }, { 1785, 10, -4 }, { 10156, 10, -4 }, { -4216, 10, -4 }, { -3, 10, -4 }, { 8226, 10, -4 }, { -5817, 10, -4 }, { -2448, 10, -4 }, { 1046, 10, -4 }, { 3107, 10, -4 }, { 6336, 10, -4 }, { 5809, 10, -4 }, { 2429, 10, -4 }, { -254, 10, -3 }, { -2908, 10, -4 }, { -866, 10, -4 }, { -6257, 10, -4 }, { -6625, 10, -4 }, { -8302, 10, -4 }, { -5612, 10, -4 }, { -18319, 10, -4 }, { -3993, 10, -4 }, { 10618, 10, -4 }, { -11284, 10, -4 }, { 5857, 10, -4 }, { -8824, 10, -4 }, { 903, 10, -3 }, { 11887, 10, -4 }, { 19105, 10, -4 }, { 4102, 10, -4 }, { -13384, 10, -4 }, { 9826, 10, -4 }, { -7317, 10, -4 }, { -82, 10, -4 }, { 17279, 10, -4 }, { -7111, 10, -4 }, { -14608, 10, -4 }, { -12756, 10, -4 }, { 4668, 10, -4 }, { -995, 10, -4 }, { 8495, 10, -4 }, { 7865, 10, -4 }, { -3392, 10, -4 }, { 2016, 10, -4 }, { -7735, 10, -4 }, { -825, 10, -3 }, { -11197, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CCB40A00000005" }, { 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 { 937805, 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 { 50747, 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 12175621776033892102", "10209105 3 18335697201210458959", "10299344 5 18201440311518974787", "10411042 1 18408885131023503373", "11408170 108 18413393138326296087", "11411753 3 18266438967771941100", "12539745 222 17988928825737614361", "12592606 108 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69 18344148081398205640", "23559900 14 18267010679901322792", "23569917 315 18191871331339684307", "23576562 1 17458063751154840909", "25242607 90 18341323453026716555", "255183 451 18260832605078469444", "2835820 83 18340207367991304230", "306946 40 13479426006991056446", "33532 11 18413388743566826391", "3504750 166 18201434797229463813", "439807 62 18410295805068998718", "54039377 194 18407762525340083630", "5470011 282 16950289524460489150", "5718773 13 18410854348016670286", "5937810 71 11963657899785681495", "636775 8 18409172074147177102", "9831232 110 18269560451286089174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 3125, 10, -2 }, { 371, 10, -2 }, { 82, 10, -2 }, { 2845, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { -3334, 10, -2 }, { -302, 10, -2 }, { -298, 10, -2 }, { 99, 10, -2 }, { 49, 10, -2 }, { 8, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1188381, 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 { 3118, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 29, 117, 63, 60, 139, 78, 151, 150, 34, 28, 137, 37, 110, 93, 72, 114, 73, 71, 155, 45, 136, 19, 143, 129, 141, 85, 124, 115, 152, 7, 69, 146, 14, 116, 55, 3, 80, 61, 111, 39, 64, 13, 122, 74, 158, 112, 90, 31, 91, 132, 70, 66, 88, 26, 68, 101, 148, 11, 95, 121, 82, 133, 125, 86, 49, 157, 46, 126, 106, 98, 107, 83, 135, 33, 75, 100, 134, 154, 42, 145, 149, 44, 52, 108, 48, 130, 67, 76, 89, 156, 142, 144, 18, 159, 118, 41, 79, 87, 81, 138, 96, 102, 57, 113, 43, 105, 58, 99, 6, 120, 20, 22, 109, 147, 30, 94, 140, 35, 24, 131, 92, 40, 21, 103, 27, 8, 127, 65, 25, 128, 53, 32, 97, 4, 36, 153, 51, 56, 17, 2, 10, 50, 77, 23, 12, 119, 38, 9, 16, 59, 84, 62, 104, 1, 123, 47, 54, 15 } } } } }, 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 -0.56", "10 0.37", "11 0.37", "12 0.41", "13 0.27", "14 0.27", "15 0.27", "16 0.28", "17 0.28", "18 0.28", "19 -0.15", "2 -0.36", "20 0.09", "21 0.16", "22 -0.15", "23 0.54", "24 0.08", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.84", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.62", "7 -0.55" } }, { 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 { 102, 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 3 acceptor", "1 5 cation", "1 7 donor", "3 4 6 12 cation", "5 4 8 9 10 11 rings", "6 1 5 13 14 16 17 rings", "6 24 25 26 27 28 29 rings", "6 6 12 19 20 21 22 rings" } } }, count { heavy-atom 29, 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 2 } } }