PC-Compounds ::= { { id { id cid 5113104 }, 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 }, element { cl, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 20, 14, 7, 10, 11, 8, 14, 26, 13, 16, 14, 17, 36, 8, 9, 23, 24, 25, 12, 13, 27, 28, 29, 30, 31, 32, 15, 33, 34, 16, 35, 37, 18, 19, 20, 38, 21, 39, 22, 22, 40, 41 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 23, 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 }, conformers { { x { { -63514, 10, -4 }, { -12365, 10, -4 }, { 24651, 10, -4 }, { 5115, 10, -4 }, { 38371, 10, -4 }, { -14837, 10, -4 }, { 19024, 10, -4 }, { 11452, 10, -4 }, { 29802, 10, -4 }, { 14204, 10, -4 }, { 31237, 10, -4 }, { 40213, 10, -4 }, { 29122, 10, -4 }, { -7702, 10, -4 }, { 49927, 10, -4 }, { 48559, 10, -4 }, { -27894, 10, -4 }, { -37975, 10, -4 }, { -3021, 10, -3 }, { -50804, 10, -4 }, { -43039, 10, -4 }, { -53337, 10, -4 }, { 11636, 10, -4 }, { 1831, 10, -3 }, { 3704, 10, -4 }, { 10618, 10, -4 }, { 11402, 10, -4 }, { 5273, 10, -4 }, { 17919, 10, -4 }, { 34921, 10, -4 }, { 24476, 10, -4 }, { 40132, 10, -4 }, { 41088, 10, -4 }, { 21075, 10, -4 }, { 5831, 10, -3 }, { -9138, 10, -4 }, { 55869, 10, -4 }, { -36485, 10, -4 }, { -22253, 10, -4 }, { -4501, 10, -3 }, { -63284, 10, -4 } }, y { { 15223, 10, -4 }, { 27056, 10, -4 }, { -22189, 10, -4 }, { 8574, 10, -4 }, { 15189, 10, -4 }, { -462, 10, -4 }, { -8901, 10, -4 }, { -4199, 10, -4 }, { 804, 10, -4 }, { -3146, 10, -3 }, { -27187, 10, -4 }, { 3881, 10, -4 }, { 6477, 10, -4 }, { 11009, 10, -4 }, { 12806, 10, -4 }, { 18135, 10, -4 }, { -2321, 10, -4 }, { 637, 10, -3 }, { -12781, 10, -4 }, { 454, 10, -3 }, { -14612, 10, -4 }, { -5951, 10, -4 }, { -9624, 10, -4 }, { -2919, 10, -4 }, { -11081, 10, -4 }, { 1678, 10, -3 }, { -2988, 10, -3 }, { -3109, 10, -3 }, { -41783, 10, -4 }, { -37387, 10, -4 }, { -2746, 10, -3 }, { -21388, 10, -4 }, { -466, 10, -4 }, { 4319, 10, -4 }, { 15496, 10, -4 }, { -8785, 10, -4 }, { 25139, 10, -4 }, { 14155, 10, -4 }, { -19571, 10, -4 }, { -22778, 10, -4 }, { -7499, 10, -4 } }, z { { -3228, 10, -4 }, { -6887, 10, -4 }, { -5404, 10, -4 }, { -13558, 10, -4 }, { 1855, 10, -3 }, { -5316, 10, -4 }, { -3024, 10, -4 }, { -15542, 10, -4 }, { 1485, 10, -4 }, { -974, 10, -3 }, { 6658, 10, -4 }, { -6947, 10, -4 }, { 13932, 10, -4 }, { -8597, 10, -4 }, { -2551, 10, -4 }, { 10166, 10, -4 }, { -86, 10, -4 }, { -385, 10, -3 }, { 8665, 10, -4 }, { 1307, 10, -4 }, { 13823, 10, -4 }, { 10143, 10, -4 }, { 5103, 10, -4 }, { -24009, 10, -4 }, { -18973, 10, -4 }, { -15917, 10, -4 }, { -20199, 10, -4 }, { -3393, 10, -4 }, { -9502, 10, -4 }, { 5018, 10, -4 }, { 15287, 10, -4 }, { 9319, 10, -4 }, { -16853, 10, -4 }, { 20876, 10, -4 }, { -8874, 10, -4 }, { -4154, 10, -4 }, { 14067, 10, -4 }, { -11242, 10, -4 }, { 11603, 10, -4 }, { 20707, 10, -4 }, { 14243, 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 "004E051000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 750662, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35562, 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 { "10165383 225 18342459283657570044", "10366900 7 18272652346148970617", "10498660 4 12463573946217413731", "11112241 14 18129651032514647097", "12596602 18 17346324838409792195", "12633257 1 17775279439388129638", "12788726 201 17385731248865355773", "12892183 10 18343311344796584385", "13533116 47 18270400469584971507", "13583140 156 17988640852685899859", "13911882 115 18335714844376987178", "14341114 328 17458623466838754520", "14429115 67 15357962431323793168", "14790565 3 18048884292709491940", "14863182 85 18188788213732826142", "15375358 24 18334014999500412439", "15880784 105 17918276454762276495", "17349148 13 13190334643507593956", "1813 80 16370733616991604143", "18681886 176 17970366986475262244", "192875 21 12035445025929595486", "19784866 170 18410856585436149204", "20626108 58 17096090328180304663", "21033648 29 18130498704345297633", "21069387 34 12829481520156910756", "21315763 178 15936402364692127585", "21315763 191 13406801017376057089", "21503847 285 17060345136600215752", "21859007 373 16879052080730436517", "22224240 67 18340764961533788648", "23557571 272 18113622257177920557", "23559900 14 18261402087402276031", "2637199 183 15841278129126212924", "3004659 81 17240777185109283191", "350125 39 18410292472332652142", "3680242 22 17095521773242042481", "394222 165 16953402357747940532", "427121 178 18341333383576576174", "5104073 3 18336272232727205251", "6004065 56 18338508768548834517", "6442390 28 18269555099873018750", "7288768 16 16984590009559628312", "8988823 20 18130500839101902661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43854, 10, -2 }, { 1312, 10, -2 }, { 281, 10, -2 }, { 141, 10, -2 }, { 1064, 10, -2 }, { 127, 10, -2 }, { 24, 10, -2 }, { -375, 10, -2 }, { 391, 10, -2 }, { -173, 10, -2 }, { -23, 10, -2 }, { -74, 10, -2 }, { -4, 10, -2 }, { 204, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 896211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2565, 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, 202, 63, 283, 255, 108, 185, 139, 305, 228, 234, 242, 57, 111, 160, 217, 181, 236, 293, 320, 165, 46, 184, 135, 140, 290, 147, 257, 126, 249, 266, 182, 254, 206, 113, 50, 246, 175, 316, 98, 215, 296, 153, 17, 300, 232, 188, 227, 59, 103, 109, 11, 235, 121, 90, 225, 183, 295, 34, 212, 270, 259, 256, 31, 273, 233, 120, 203, 88, 220, 134, 82, 187, 26, 267, 110, 148, 157, 190, 229, 308, 219, 81, 52, 231, 47, 265, 260, 289, 294, 307, 315, 102, 131, 252, 241, 137, 193, 287, 245, 278, 239, 312, 112, 130, 318, 310, 151, 87, 161, 117, 68, 14, 64, 115, 158, 12, 72, 262, 61, 89, 321, 76, 28, 177, 238, 224, 301, 69, 171, 272, 286, 230, 247, 132, 210, 141, 67, 298, 216, 127, 146, 122, 237, 258, 282, 15, 128, 159, 162, 299, 176, 99, 221, 207, 37, 276, 248, 218, 18, 152, 209, 211, 119, 166, 204, 264, 53, 125, 71, 70, 291, 284, 22, 281, 322, 101, 96, 92, 303, 197, 226, 129, 107, 23, 75, 77, 91, 40, 288, 56, 25, 253, 201, 149, 143, 45, 198, 163, 213, 313, 222, 93, 27, 155, 292, 167, 44, 250, 280, 51, 244, 194, 269, 38, 317, 297, 268, 223, 124, 261, 311, 170, 285, 200, 41, 133, 55, 263, 86, 196, 85, 60, 192, 78, 199, 304, 214, 173, 116, 169, 84, 240, 271, 94, 54, 154, 43, 49, 314, 65, 302, 174, 80, 114, 319, 66, 145, 7, 136, 100, 33, 35, 16, 189, 104, 309, 58, 79, 168, 19, 118, 39, 36, 150, 8, 179, 205, 105, 2, 172, 191, 62, 24, 3, 178, 97, 9, 144, 32, 21, 142, 138, 73, 5, 13, 306, 95, 48, 74, 279, 10, 6, 156, 30, 123, 243, 251, 164, 4, 29, 186, 208, 83, 106, 195, 180, 42, 275, 20, 274, 277 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.27", "11 0.27", "12 -0.15", "13 0.16", "14 0.5", "15 -0.15", "16 0.16", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.38", "20 0.18", "21 -0.15", "22 -0.15", "26 0.37", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 -0.62", "6 -0.55", "7 0.41", "8 0.3", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 5 9 12 13 15 16 rings" } } }, count { heavy-atom 22, 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 3 } } }