PC-Compounds ::= { { id { id cid 20885127 }, 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 }, element { s, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 21, 11, 22, 6, 11, 35, 13, 22, 44, 7, 9, 30, 8, 31, 32, 10, 33, 34, 36, 37, 38, 16, 17, 12, 14, 18, 14, 15, 39, 19, 23, 40, 24, 41, 19, 42, 43, 21, 22, 26, 27, 25, 45, 25, 46, 47, 28, 48, 29, 49, 29, 50, 51 }, order { single, single, double, double, single, single, single, single, 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, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 30, 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 }, conformers { { x { { 42923, 10, -4 }, { -967, 10, -3 }, { 57102, 10, -4 }, { -21225, 10, -4 }, { 36812, 10, -4 }, { -34485, 10, -4 }, { -44881, 10, -4 }, { -42407, 10, -4 }, { -38186, 10, -4 }, { -53055, 10, -4 }, { -9522, 10, -4 }, { 3062, 10, -4 }, { 26315, 10, -4 }, { 14124, 10, -4 }, { 27471, 10, -4 }, { -51799, 10, -4 }, { -64164, 10, -4 }, { 4113, 10, -4 }, { 16277, 10, -4 }, { 48828, 10, -4 }, { 46913, 10, -4 }, { 4804, 10, -3 }, { -61648, 10, -4 }, { -74014, 10, -4 }, { -72756, 10, -4 }, { 52231, 10, -4 }, { 4837, 10, -3 }, { 53582, 10, -4 }, { 51651, 10, -4 }, { -34354, 10, -4 }, { -45204, 10, -4 }, { -54834, 10, -4 }, { -32678, 10, -4 }, { -41638, 10, -4 }, { -2067, 10, -3 }, { -38238, 10, -4 }, { -30995, 10, -4 }, { -48109, 10, -4 }, { 13259, 10, -4 }, { -43201, 10, -4 }, { -65266, 10, -4 }, { -4084, 10, -4 }, { 16969, 10, -4 }, { 35654, 10, -4 }, { -60674, 10, -4 }, { -82667, 10, -4 }, { -80427, 10, -4 }, { 53808, 10, -4 }, { 46958, 10, -4 }, { 56166, 10, -4 }, { 52724, 10, -4 } }, y { { 3184, 10, -4 }, { 32122, 10, -4 }, { 707, 10, -3 }, { 19201, 10, -4 }, { 12329, 10, -4 }, { 23506, 10, -4 }, { 12446, 10, -4 }, { -491, 10, -4 }, { 36175, 10, -4 }, { -10986, 10, -4 }, { 23845, 10, -4 }, { 18367, 10, -4 }, { 1231, 10, -3 }, { 17774, 10, -4 }, { 8042, 10, -4 }, { -2036, 10, -3 }, { -11319, 10, -4 }, { 13746, 10, -4 }, { 8729, 10, -4 }, { -8715, 10, -4 }, { -10361, 10, -4 }, { 4324, 10, -4 }, { -30067, 10, -4 }, { -21026, 10, -4 }, { -30399, 10, -4 }, { -19792, 10, -4 }, { -23115, 10, -4 }, { -32439, 10, -4 }, { -34101, 10, -4 }, { 25889, 10, -4 }, { 10039, 10, -4 }, { 16312, 10, -4 }, { -477, 10, -3 }, { 1861, 10, -4 }, { 12336, 10, -4 }, { 34402, 10, -4 }, { 442, 10, -2 }, { 39762, 10, -4 }, { 21355, 10, -4 }, { -20188, 10, -4 }, { -4057, 10, -4 }, { 14332, 10, -4 }, { 5599, 10, -4 }, { 18988, 10, -4 }, { -37361, 10, -4 }, { -21283, 10, -4 }, { -37955, 10, -4 }, { -18715, 10, -4 }, { -24665, 10, -4 }, { -40962, 10, -4 }, { -43928, 10, -4 } }, z { { 18945, 10, -4 }, { -11778, 10, -4 }, { -20315, 10, -4 }, { 3623, 10, -4 }, { -11239, 10, -4 }, { -19, 10, -3 }, { 2273, 10, -4 }, { -563, 10, -3 }, { 7469, 10, -4 }, { -3663, 10, -4 }, { -2494, 10, -4 }, { 2311, 10, -4 }, { -1794, 10, -4 }, { -616, 10, -3 }, { 11511, 10, -4 }, { 6591, 10, -4 }, { -12093, 10, -4 }, { 15367, 10, -4 }, { 1998, 10, -3 }, { -5473, 10, -4 }, { 826, 10, -3 }, { -12421, 10, -4 }, { 8413, 10, -4 }, { -1027, 10, -3 }, { -15, 10, -4 }, { -13405, 10, -4 }, { 13919, 10, -4 }, { -7696, 10, -4 }, { 5973, 10, -4 }, { -10896, 10, -4 }, { 12987, 10, -4 }, { -294, 10, -4 }, { -2889, 10, -4 }, { -16327, 10, -4 }, { 11069, 10, -4 }, { 18282, 10, -4 }, { 5491, 10, -4 }, { 4544, 10, -4 }, { -16409, 10, -4 }, { 13237, 10, -4 }, { -20102, 10, -4 }, { 22464, 10, -4 }, { 30381, 10, -4 }, { -1885, 10, -3 }, { 16401, 10, -4 }, { -16828, 10, -4 }, { 1406, 10, -4 }, { -24113, 10, -4 }, { 24596, 10, -4 }, { -13909, 10, -4 }, { 10468, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013EAE8700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967871, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40612, 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 { "10169797 241 17989204880460036026", "10554248 39 13984929693810368873", "10556698 54 14779807396090086063", "10622 236 18335135362972773455", "10981352 41 17774717671199392799", "117089 54 18340211795158191486", "11796584 16 18126850391688837444", "11809386 21 18411981326440527345", "12422481 6 17489304166085468415", "12623949 98 18272368693950862348", "12661589 4 18343584049371351862", "1361 4 18411141290703254078", "13782708 43 17989484126327439221", "14150023 24 17838343974364750809", "14211702 104 18411979148396119275", "14216079 64 18343297103065060047", "14251764 30 18409447011988217839", "14347332 77 18411980261145979337", "14951699 99 10951757608276741610", "15183329 4 18040997362474579179", "15352257 5 18413672400835277359", "15475509 35 18060132150611250450", "15684393 108 18114185280573379111", "16096371 109 11311518891111829173", "16126227 98 7925914803641405479", "20058555 10 9151175355303381223", "20567600 247 18337392643454930906", "20775438 99 17822017489206290802", "21315759 148 18130777958618266016", "21585481 104 17168136811665333437", "21585483 132 17969492724128516538", "21599406 157 17603301548954771135", "229767 8 18128543669407917118", "2838139 119 8935008036097438361", "3459 39 9799417676859584125", "439807 62 18409732855099798767", "4435113 14 18200324199189258462", "50009960 94 18118660181271865562", "5104073 3 17632576033011693009", "59682541 52 14996549681828594787", "6712543 237 16200152132222204583", "7970288 3 18338515361054958959", "8863177 126 18273210872417822464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57896, 10, -2 }, { 2056, 10, -2 }, { 458, 10, -2 }, { 165, 10, -2 }, { 2165, 10, -2 }, { 97, 10, -2 }, { 16, 10, -2 }, { 2285, 10, -2 }, { -379, 10, -2 }, { 324, 10, -2 }, { 16, 10, -2 }, { -214, 10, -2 }, { -6, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1244242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3182, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 238, 222, 94, 176, 192, 151, 250, 145, 22, 155, 95, 130, 210, 74, 2, 234, 86, 73, 106, 179, 232, 19, 6, 237, 249, 56, 126, 181, 110, 224, 140, 223, 111, 47, 135, 26, 77, 246, 196, 200, 59, 34, 78, 18, 107, 85, 216, 194, 199, 169, 11, 114, 226, 251, 7, 54, 185, 30, 254, 69, 5, 118, 220, 90, 42, 172, 139, 51, 28, 147, 108, 16, 240, 153, 132, 115, 146, 184, 180, 29, 229, 205, 247, 122, 173, 63, 239, 45, 127, 218, 124, 129, 112, 72, 203, 137, 23, 208, 36, 17, 204, 80, 217, 13, 76, 178, 213, 171, 32, 212, 149, 27, 120, 75, 195, 131, 8, 148, 31, 215, 160, 162, 245, 219, 121, 188, 166, 125, 244, 189, 138, 225, 43, 231, 252, 183, 150, 186, 236, 248, 233, 128, 133, 168, 37, 68, 207, 20, 164, 101, 89, 44, 38, 193, 206, 221, 10, 253, 182, 88, 109, 3, 214, 84, 170, 49, 79, 53, 64, 61, 163, 119, 103, 35, 123, 191, 98, 158, 144, 67, 187, 25, 156, 105, 117, 50, 33, 60, 4, 161, 243, 198, 93, 211, 175, 165, 96, 91, 141, 235, 100, 242, 167, 157, 81, 177, 92, 24, 201, 116, 58, 152, 14, 190, 39, 197, 97, 9, 102, 159, 228, 12, 62, 87, 209, 48, 15, 134, 40, 230, 142, 113, 174, 46, 241, 99, 55, 227, 70, 82, 143, 154, 52, 65, 41, 136, 21, 202, 83, 104, 71, 57, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.2", "10 -0.14", "11 0.54", "12 0.09", "13 0.12", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.1", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "35 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 0.3", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 10 16 17 23 24 25 rings", "6 12 13 14 15 18 19 rings", "6 20 21 26 27 28 29 rings", "7 1 5 13 15 20 21 22 rings" } } }, count { heavy-atom 29, 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 4 } } }