PC-Compounds ::= { { id { id cid 195 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 5, 6, 7, 8, 20, 21, 18, 38, 19, 39, 22, 46, 47, 30, 48, 30, 31, 49, 31, 20, 23, 24, 24, 25, 23, 28, 26, 27, 41, 26, 28, 19, 20, 32, 21, 33, 34, 22, 35, 36, 37, 25, 40, 26, 29, 30, 42, 43, 31, 44, 45 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 19, bottom 20, below 32, parity any, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 21, below 33, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 13, bottom 18, below 34, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 22, below 35, parity any, type tetrahedral }, tetrahedral { center 27, above 16, top 29, bottom 30, below 42, 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 }, conformers { { x { { 50661, 10, -4 }, { 28736, 10, -4 }, { 35796, 10, -4 }, { 27449, 10, -4 }, { 46678, 10, -4 }, { 62386, 10, -4 }, { 3814, 10, -3 }, { 54296, 10, -4 }, { -48784, 10, -4 }, { -45347, 10, -4 }, { -7077, 10, -3 }, { -49293, 10, -4 }, { 7464, 10, -4 }, { -14315, 10, -4 }, { 6552, 10, -4 }, { -35212, 10, -4 }, { -16476, 10, -4 }, { 27407, 10, -4 }, { 3565, 10, -3 }, { 21919, 10, -4 }, { 39814, 10, -4 }, { 43113, 10, -4 }, { 1037, 10, -4 }, { -2178, 10, -4 }, { -12454, 10, -4 }, { -21349, 10, -4 }, { -44815, 10, -4 }, { -3027, 10, -4 }, { -58214, 10, -4 }, { -4628, 10, -3 }, { -58586, 10, -4 }, { 1947, 10, -3 }, { 44368, 10, -4 }, { 23857, 10, -4 }, { 48243, 10, -4 }, { 34421, 10, -4 }, { 51412, 10, -4 }, { 39477, 10, -4 }, { 24678, 10, -4 }, { 225, 10, -4 }, { -38356, 10, -4 }, { -41239, 10, -4 }, { 524, 10, -4 }, { -60536, 10, -4 }, { -66224, 10, -4 }, { 67199, 10, -4 }, { 37947, 10, -4 }, { -49749, 10, -4 }, { -71096, 10, -4 } }, y { { -28684, 10, -4 }, { 811, 10, -3 }, { 39286, 10, -4 }, { 12503, 10, -4 }, { -13235, 10, -4 }, { -27489, 10, -4 }, { -34454, 10, -4 }, { -36543, 10, -4 }, { -14749, 10, -4 }, { 7673, 10, -4 }, { -10537, 10, -4 }, { -17849, 10, -4 }, { 18546, 10, -4 }, { 2184, 10, -3 }, { -1674, 10, -4 }, { 2913, 10, -4 }, { -8944, 10, -4 }, { 28844, 10, -4 }, { 18798, 10, -4 }, { 20782, 10, -4 }, { 8821, 10, -4 }, { -5132, 10, -4 }, { 8352, 10, -4 }, { 26384, 10, -4 }, { 10573, 10, -4 }, { 1442, 10, -4 }, { -6181, 10, -4 }, { -9843, 10, -4 }, { -4546, 10, -4 }, { -3302, 10, -4 }, { -11705, 10, -4 }, { 33515, 10, -4 }, { 23084, 10, -4 }, { 25727, 10, -4 }, { 12794, 10, -4 }, { -967, 10, -3 }, { -4735, 10, -4 }, { 43907, 10, -4 }, { 19346, 10, -4 }, { 35233, 10, -4 }, { 11102, 10, -4 }, { -16496, 10, -4 }, { -18274, 10, -4 }, { 6038, 10, -4 }, { -8849, 10, -4 }, { -35595, 10, -4 }, { -43991, 10, -4 }, { -13098, 10, -4 }, { -15162, 10, -4 } }, z { { -3738, 10, -4 }, { -9471, 10, -4 }, { -2319, 10, -4 }, { 20159, 10, -4 }, { -6449, 10, -4 }, { 7334, 10, -4 }, { 4713, 10, -4 }, { -15996, 10, -4 }, { 26527, 10, -4 }, { 24962, 10, -4 }, { -21568, 10, -4 }, { -20708, 10, -4 }, { -8579, 10, -4 }, { -12017, 10, -4 }, { 485, 10, -3 }, { -632, 10, -4 }, { 8373, 10, -4 }, { 2565, 10, -4 }, { 10395, 10, -4 }, { -9245, 10, -4 }, { -347, 10, -4 }, { 4634, 10, -4 }, { -2152, 10, -4 }, { -14345, 10, -4 }, { -4408, 10, -4 }, { 1165, 10, -4 }, { 4876, 10, -4 }, { 9748, 10, -4 }, { -2323, 10, -4 }, { 19655, 10, -4 }, { -1566, 10, -3 }, { 8495, 10, -4 }, { 15436, 10, -4 }, { -1884, 10, -3 }, { -6148, 10, -4 }, { 9487, 10, -4 }, { 11754, 10, -4 }, { 5406, 10, -4 }, { 26488, 10, -4 }, { -20078, 10, -4 }, { -5725, 10, -4 }, { 3709, 10, -4 }, { 15575, 10, -4 }, { -4007, 10, -4 }, { 3816, 10, -4 }, { 10044, 10, -4 }, { 6998, 10, -4 }, { 36149, 10, -4 }, { -30213, 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 "000000C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 309375, 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 { 117491, 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 { "10693767 8 18337376215232079815", "10912923 1 17631743776087588529", "11796584 16 16950558930563104953", "12107183 9 18056210080860686409", "12147406 95 17751898282169705330", "12236239 1 18200313346813716165", "12422481 6 18059017176821796719", "13533116 47 18343863342066507784", "1361 2 18412259528304564094", "1361 87 17749403554346690035", "13631057 29 18119536432547768902", "13911852 28 18339642214233557910", "13955234 65 18340213007098215088", "14866123 147 17974294218001698888", "15081414 286 17969513777730873900", "17349148 13 18268439091207189497", "20775530 9 18264492780776997650", "21279426 13 18041269985861361709", "21682296 61 18336550434627852627", "22182313 1 17968364715091485596", "23559900 14 17749116611775929662", "23569914 152 17542189421704822103", "23569943 247 18337387115954243611", "239999 70 17459190840793613640", "32027 91 18334577936231783266", "508706 21 17603863365374092101", "5309563 4 18267864982939425822", "5326457 24 18200305666874569335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55235, 10, -2 }, { 1547, 10, -2 }, { 385, 10, -2 }, { 194, 10, -2 }, { 1089, 10, -2 }, { 56, 10, -2 }, { 52, 10, -2 }, { 1307, 10, -2 }, { -203, 10, -2 }, { -842, 10, -2 }, { -109, 10, -2 }, { 326, 10, -2 }, { 46, 10, -2 }, { 34, 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 { 1161948, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 254, 306, 51, 235, 272, 293, 186, 109, 317, 114, 234, 129, 94, 245, 216, 43, 4, 19, 52, 321, 240, 261, 185, 92, 290, 64, 212, 125, 283, 213, 187, 7, 80, 242, 116, 157, 83, 197, 314, 45, 311, 297, 86, 325, 140, 167, 113, 30, 318, 32, 118, 171, 66, 229, 265, 136, 26, 2, 322, 122, 85, 79, 215, 241, 308, 189, 132, 141, 97, 162, 287, 77, 210, 99, 304, 165, 301, 253, 305, 8, 39, 274, 200, 10, 106, 101, 60, 270, 133, 225, 199, 148, 172, 183, 224, 91, 295, 231, 107, 161, 236, 130, 232, 220, 313, 93, 76, 41, 96, 195, 35, 296, 207, 71, 319, 24, 289, 49, 203, 238, 228, 312, 58, 284, 168, 316, 267, 63, 204, 174, 65, 143, 280, 145, 202, 42, 239, 46, 298, 20, 181, 18, 259, 98, 54, 153, 268, 150, 303, 288, 142, 323, 292, 128, 273, 87, 299, 278, 44, 15, 188, 134, 152, 218, 131, 13, 103, 55, 244, 209, 320, 264, 111, 16, 124, 17, 281, 194, 184, 31, 291, 177, 23, 37, 258, 324, 277, 62, 246, 89, 25, 211, 170, 282, 260, 169, 73, 50, 227, 84, 68, 193, 160, 300, 269, 191, 6, 5, 105, 144, 14, 294, 59, 201, 119, 276, 275, 166, 29, 247, 190, 126, 221, 233, 256, 33, 100, 9, 3, 196, 95, 21, 223, 146, 285, 57, 205, 12, 110, 151, 192, 182, 81, 249, 251, 27, 72, 67, 75, 90, 135, 82, 226, 252, 40, 266, 104, 179, 198, 34, 11, 156, 22, 47, 250, 28, 206, 38, 310, 255, 56, 149, 286, 139, 102, 262, 155, 48, 123, 127, 176, 307, 36, 302, 214, 117, 159, 147, 164, 70, 61, 208, 138, 237, 74, 112, 243, 108, 158, 53, 271, 120, 163, 309, 175, 69, 230, 219, 263, 137, 88, 222, 115, 217, 78, 279, 178, 173, 121, 315, 154, 257, 180, 248 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.51", "10 -0.57", "11 -0.65", "12 -0.57", "13 0.05", "14 -0.57", "15 -0.57", "16 -0.87", "17 -0.62", "18 0.28", "19 0.28", "2 -0.56", "20 0.54", "21 0.28", "22 0.28", "23 0.11", "24 0.04", "25 0.23", "26 0.41", "27 0.43", "28 0.47", "29 0.06", "3 -0.68", "30 0.66", "31 0.66", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "43 0.15", "46 0.5", "47 0.5", "48 0.5", "49 0.5", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.65" } }, { 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 { 1, 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 { "23", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 16 cation", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 12 31 anion", "3 13 14 24 cation", "3 13 15 23 cation", "3 15 17 28 cation", "3 9 10 30 anion", "4 1 6 7 8 anion", "5 13 14 23 24 25 rings", "5 2 18 19 20 21 rings", "6 15 17 23 25 26 28 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }