PC-Compounds ::= { { id { id cid 7274515 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 19, 16, 17, 29, 29, 8, 14, 32, 9, 15, 33, 16, 34, 17, 35, 11, 12, 13, 30, 14, 16, 15, 17, 18, 20, 21, 22, 31, 22, 23, 37, 38, 39, 40, 41, 42, 36, 24, 25, 26, 43, 27, 44, 28, 29, 28, 45, 46 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 5284, 10, -4 }, { -32989, 10, -4 }, { -8206, 10, -4 }, { 42761, 10, -4 }, { 63861, 10, -4 }, { -52649, 10, -4 }, { -15897, 10, -4 }, { -51174, 10, -4 }, { -11194, 10, -4 }, { -17891, 10, -4 }, { -31723, 10, -4 }, { -16495, 10, -4 }, { -718, 10, -3 }, { -41185, 10, -4 }, { -18727, 10, -4 }, { -38291, 10, -4 }, { -11439, 10, -4 }, { -8203, 10, -4 }, { 13021, 10, -4 }, { -40519, 10, -4 }, { -2337, 10, -3 }, { 5199, 10, -4 }, { 27173, 10, -4 }, { 32166, 10, -4 }, { 36067, 10, -4 }, { 45918, 10, -4 }, { 49819, 10, -4 }, { 54744, 10, -4 }, { 5112, 10, -3 }, { -15492, 10, -4 }, { -17053, 10, -4 }, { -61681, 10, -4 }, { -14274, 10, -4 }, { -58638, 10, -4 }, { -8451, 10, -4 }, { 8568, 10, -4 }, { -47992, 10, -4 }, { -30731, 10, -4 }, { -4254, 10, -3 }, { -15966, 10, -4 }, { -24995, 10, -4 }, { -32817, 10, -4 }, { 25362, 10, -4 }, { 32548, 10, -4 }, { 56691, 10, -4 }, { 65504, 10, -4 } }, y { { 5268, 10, -4 }, { 10045, 10, -4 }, { -3604, 10, -4 }, { -23945, 10, -4 }, { -16567, 10, -4 }, { 11509, 10, -4 }, { -3421, 10, -3 }, { 13412, 10, -4 }, { -26738, 10, -4 }, { -437, 10, -4 }, { 4784, 10, -4 }, { -13205, 10, -4 }, { 9901, 10, -4 }, { 6135, 10, -4 }, { -26133, 10, -4 }, { 9664, 10, -4 }, { -13445, 10, -4 }, { 22639, 10, -4 }, { 15856, 10, -4 }, { 242, 10, -3 }, { -32043, 10, -4 }, { 2678, 10, -3 }, { 13441, 10, -4 }, { 882, 10, -4 }, { 23644, 10, -4 }, { -145, 10, -3 }, { 21314, 10, -4 }, { 8766, 10, -4 }, { -14683, 10, -4 }, { -3075, 10, -4 }, { 28679, 10, -4 }, { 10915, 10, -4 }, { -4415, 10, -3 }, { 17226, 10, -4 }, { -30943, 10, -4 }, { 36569, 10, -4 }, { -5247, 10, -4 }, { -1503, 10, -4 }, { 11164, 10, -4 }, { -39136, 10, -4 }, { -24443, 10, -4 }, { -37379, 10, -4 }, { -7142, 10, -4 }, { 33529, 10, -4 }, { 29269, 10, -4 }, { 7253, 10, -4 } }, z { { -2963, 10, -4 }, { 18033, 10, -4 }, { 22745, 10, -4 }, { -10126, 10, -4 }, { -6938, 10, -4 }, { -9736, 10, -4 }, { 9941, 10, -4 }, { 3596, 10, -4 }, { 20216, 10, -4 }, { -5775, 10, -4 }, { -5484, 10, -4 }, { 2216, 10, -4 }, { -2141, 10, -4 }, { -14945, 10, -4 }, { -746, 10, -4 }, { 706, 10, -3 }, { 16313, 10, -4 }, { 1673, 10, -4 }, { 607, 10, -4 }, { -29328, 10, -4 }, { -13575, 10, -4 }, { 3554, 10, -4 }, { 535, 10, -4 }, { -3053, 10, -4 }, { 4044, 10, -4 }, { -3132, 10, -4 }, { 3965, 10, -4 }, { 377, 10, -4 }, { -6932, 10, -4 }, { -16171, 10, -4 }, { 3007, 10, -4 }, { -14215, 10, -4 }, { 9209, 10, -4 }, { 9252, 10, -4 }, { 28993, 10, -4 }, { 666, 10, -3 }, { -31622, 10, -4 }, { -32208, 10, -4 }, { -35601, 10, -4 }, { -17413, 10, -4 }, { -21266, 10, -4 }, { -12108, 10, -4 }, { -5801, 10, -4 }, { 6885, 10, -4 }, { 6696, 10, -4 }, { 406, 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 "006F001300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 772511, 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 { 74349, 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 { "10254770 206 18047737214804865714", "10369192 42 13767935607039318850", "105312 117 17313649495836029479", "10764073 3 17973198177561963139", "107951 10 16878230791855379707", "10906281 52 18200612344329177324", "11578080 2 16985179377920177705", "12555020 224 18411132519973490063", "12596602 18 15554436393664487414", "12643181 29 18335423448701127426", "12788726 201 18338795594617466008", "12969540 114 18114454587690994029", "13135754 10 16806467961865789315", "13533116 47 18060136522988353336", "13544592 145 18334013882877610788", "13583140 156 17487899119269504424", "1361 2 18059290946748913614", "140371 6 18338237167138681868", "14790565 3 18266178318885452841", "15420108 30 16835175879401896865", "17349148 13 17632583755262338956", "19930381 70 17837215874384534838", "20511986 3 17489290967777619804", "21033648 29 18114727292134503461", "23559900 14 18410291450188730624", "3298306 158 17822282432025333243", "3383291 50 18410295778761748858", "340366 18 17603591858589129980", "3729539 64 18043526110295806306", "4015057 19 18272079548015309816", "404807 14 15691280300011801630", "4073 2 18338516465009273296", "508706 21 17968661639376887122", "5104073 3 18266734865501410096", "5309563 4 17400085660965716290", "58260988 521 17532397325866527883", "59755656 520 18411414030164533373", "6138700 20 18266462014037976031", "7399639 24 17257653846413335208", "9709674 26 18336828705780279148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54754, 10, -2 }, { 1205, 10, -2 }, { 346, 10, -2 }, { 169, 10, -2 }, { 1215, 10, -2 }, { 235, 10, -2 }, { 7, 10, -2 }, { -93, 10, -2 }, { 407, 10, -2 }, { 23, 10, -2 }, { -41, 10, -2 }, { -238, 10, -2 }, { 64, 10, -2 }, { 124, 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 { 1220533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2939, 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, 279, 126, 127, 6, 181, 264, 169, 280, 203, 221, 157, 209, 44, 259, 238, 151, 277, 287, 42, 90, 83, 134, 261, 252, 183, 99, 200, 198, 224, 118, 180, 260, 149, 165, 241, 275, 270, 278, 240, 179, 239, 262, 186, 69, 20, 176, 174, 107, 159, 283, 250, 104, 285, 115, 216, 282, 114, 184, 192, 167, 276, 253, 231, 266, 60, 59, 196, 263, 271, 237, 267, 213, 18, 113, 144, 154, 9, 281, 188, 173, 272, 235, 220, 132, 189, 182, 212, 172, 265, 102, 150, 197, 168, 100, 92, 129, 247, 190, 160, 11, 153, 48, 286, 137, 246, 143, 233, 130, 80, 214, 268, 193, 76, 133, 187, 8, 123, 64, 254, 166, 274, 148, 53, 232, 103, 72, 131, 225, 82, 236, 21, 163, 49, 222, 68, 162, 207, 43, 125, 178, 161, 23, 46, 204, 111, 219, 177, 78, 93, 147, 206, 229, 98, 97, 120, 175, 234, 218, 85, 25, 124, 17, 138, 87, 56, 116, 158, 202, 54, 228, 67, 195, 35, 74, 84, 24, 128, 273, 28, 258, 140, 170, 152, 215, 91, 96, 141, 199, 226, 119, 51, 39, 13, 185, 139, 36, 210, 66, 30, 136, 171, 255, 243, 26, 211, 242, 37, 109, 58, 145, 65, 156, 33, 5, 248, 155, 142, 34, 112, 40, 22, 146, 117, 121, 94, 32, 201, 164, 75, 284, 12, 244, 223, 110, 55, 4, 70, 101, 95, 27, 105, 251, 191, 257, 41, 73, 57, 45, 108, 135, 227, 86, 71, 217, 122, 106, 19, 52, 194, 256, 3, 61, 269, 79, 50, 38, 16, 88, 208, 288, 15, 81, 2, 62, 63, 89, 31, 47, 205, 77, 7, 14, 245, 230, 10, 29, 249 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "10 0.46", "11 -0.12", "12 -0.12", "13 -0.04", "14 -0.04", "15 -0.04", "16 0.62", "17 0.62", "18 -0.15", "19 0.09", "2 -0.57", "20 0.14", "21 0.14", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.18", "27 -0.15", "28 -0.15", "29 0.98", "3 -0.57", "31 0.15", "32 0.4", "33 0.4", "34 0.37", "35 0.37", "36 0.15", "4 -0.9", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.9", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { 5, 10, 0 } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "3 4 5 29 anion", "5 1 13 18 19 22 rings", "5 6 8 11 14 16 rings", "5 7 9 12 15 17 rings", "6 23 24 25 26 27 28 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 15 } } }