PC-Compounds ::= { { id { id cid 70447042 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 2, 3, 4, 14, 43, 44, 6, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 15, 16, 34, 35, 17, 18, 36, 37, 38, 39, 19, 40, 19, 41, 42 }, order { double, 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, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { -30549, 10, -4 }, { -19196, 10, -4 }, { -30135, 10, -4 }, { -44663, 10, -4 }, { 25587, 10, -4 }, { 13501, 10, -4 }, { 38892, 10, -4 }, { 271, 10, -4 }, { 50644, 10, -4 }, { -11779, 10, -4 }, { 63976, 10, -4 }, { -24925, 10, -4 }, { 76056, 10, -4 }, { -33997, 10, -4 }, { -27925, 10, -4 }, { 89376, 10, -4 }, { -46068, 10, -4 }, { -39997, 10, -4 }, { -49068, 10, -4 }, { 24197, 10, -4 }, { 25971, 10, -4 }, { 15083, 10, -4 }, { 12815, 10, -4 }, { 40262, 10, -4 }, { 38654, 10, -4 }, { 1005, 10, -4 }, { -1265, 10, -4 }, { 50739, 10, -4 }, { 494, 10, -2 }, { -10284, 10, -4 }, { -11789, 10, -4 }, { 63768, 10, -4 }, { 6521, 10, -3 }, { 7608, 10, -3 }, { 75112, 10, -4 }, { -20952, 10, -4 }, { 9083, 10, -3 }, { 9763, 10, -3 }, { 89872, 10, -4 }, { -53547, 10, -4 }, { -42333, 10, -4 }, { -58465, 10, -4 }, { -51277, 10, -4 }, { -43812, 10, -4 } }, y { { 18533, 10, -4 }, { 21266, 10, -4 }, { 22536, 10, -4 }, { 24958, 10, -4 }, { -3479, 10, -4 }, { -1496, 10, -4 }, { 262, 10, -4 }, { -5945, 10, -4 }, { -2123, 10, -4 }, { -3819, 10, -4 }, { 1256, 10, -4 }, { -8017, 10, -4 }, { -664, 10, -4 }, { 1391, 10, -4 }, { -2162, 10, -3 }, { 1993, 10, -4 }, { -2806, 10, -4 }, { -25817, 10, -4 }, { -1641, 10, -3 }, { 2512, 10, -4 }, { -13979, 10, -4 }, { -7121, 10, -4 }, { 9093, 10, -4 }, { -5695, 10, -4 }, { 10799, 10, -4 }, { -16543, 10, -4 }, { -429, 10, -4 }, { -12605, 10, -4 }, { 4023, 10, -4 }, { -9813, 10, -4 }, { 6458, 10, -4 }, { 11656, 10, -4 }, { -5039, 10, -4 }, { -10927, 10, -4 }, { 5986, 10, -4 }, { -2906, 10, -3 }, { -4779, 10, -4 }, { 489, 10, -4 }, { 12283, 10, -4 }, { 3958, 10, -4 }, { -36409, 10, -4 }, { -19689, 10, -4 }, { 29909, 10, -4 }, { 29058, 10, -4 } }, z { { 8, 10, -4 }, { 8685, 10, -4 }, { -13974, 10, -4 }, { 7164, 10, -4 }, { 1891, 10, -4 }, { -7312, 10, -4 }, { -468, 10, -3 }, { -984, 10, -4 }, { 4842, 10, -4 }, { -10229, 10, -4 }, { -1871, 10, -4 }, { -4147, 10, -4 }, { 7324, 10, -4 }, { 729, 10, -4 }, { -3434, 10, -4 }, { 483, 10, -4 }, { 6318, 10, -4 }, { 2156, 10, -4 }, { 7031, 10, -4 }, { 10975, 10, -4 }, { 5051, 10, -4 }, { -16597, 10, -4 }, { -10091, 10, -4 }, { -13785, 10, -4 }, { -7706, 10, -4 }, { 1764, 10, -4 }, { 8373, 10, -4 }, { 8063, 10, -4 }, { 13838, 10, -4 }, { -19324, 10, -4 }, { -13894, 10, -4 }, { -5359, 10, -4 }, { -10772, 10, -4 }, { 11185, 10, -4 }, { 15991, 10, -4 }, { -7196, 10, -4 }, { -7992, 10, -4 }, { 7509, 10, -4 }, { -3217, 10, -4 }, { 10285, 10, -4 }, { 2711, 10, -4 }, { 11381, 10, -4 }, { 1057, 10, -4 }, { 16545, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432EFC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 138516, 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 { 25389, 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 { "10299344 5 18113900468955484170", "10411042 1 18124312977077950159", "10638233 991 17677061239301971220", "11089746 13 12247678284410653042", "11315181 36 18186238454641189238", "12091667 2 18060133254612972430", "12107183 9 17830448380599955714", "12166972 35 18041281062919855420", "12596602 18 18333728005938905528", "13073987 5 18409448055966347306", "13288520 33 17821726169325734591", "13403585 85 18343300383807878032", "13631057 29 18335699485500246315", "14251764 18 17894914062392623990", "14849402 71 18115313422949490084", "14933364 13 18343584058409204944", "15716309 27 17676485060506308010", "15778101 99 18341051826578716480", "17093844 174 18409724067438169648", "17780758 139 18333449867498123235", "17844677 252 18340209682708663880", "18927931 339 18341334474108029031", "19433438 28 18343015636219055776", "19489759 90 18335420175387045122", "20281389 69 18272086120148222360", "20645477 56 17560798844603481566", "2297311 6 18270413770713689127", "23081809 10 17603304852538397838", "23402539 116 18336825385744588647", "23522609 53 17750257862835477028", "23559900 14 18410848897708459409", "3663271 9 18261106366899889210", "4214541 1 18410293601249440572", "5104073 3 18338801100628428346", "6327066 14 18044648707900540477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37814, 10, -2 }, { 1972, 10, -2 }, { 229, 10, -2 }, { 95, 10, -2 }, { 5612, 10, -2 }, { 71, 10, -2 }, { -9, 10, -2 }, { -61, 10, -2 }, { 414, 10, -2 }, { -579, 10, -2 }, { 13, 10, -2 }, { -34, 10, -2 }, { 19, 10, -2 }, { 6, 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 { 732485, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 521, 337, 30, 94, 326, 155, 214, 135, 306, 478, 123, 273, 184, 120, 351, 464, 419, 3, 160, 267, 5, 503, 362, 363, 400, 41, 370, 519, 128, 543, 218, 339, 409, 230, 235, 565, 358, 115, 152, 287, 74, 236, 179, 151, 208, 7, 463, 536, 84, 470, 165, 4, 138, 167, 512, 260, 347, 472, 97, 402, 109, 162, 239, 13, 486, 43, 298, 2, 356, 194, 12, 124, 107, 525, 38, 392, 50, 175, 163, 569, 101, 172, 311, 6, 256, 18, 25, 8, 158, 423, 76, 268, 371, 16, 139, 401, 86, 396, 433, 68, 244, 350, 122, 62, 23, 63, 316, 173, 57, 274, 459, 20, 468, 288, 148, 308, 129, 100, 88, 436, 67, 200, 44, 429, 26, 141, 385, 10, 186, 359, 150, 284, 439, 177, 417 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 1.45", "10 0.14", "12 -0.14", "14 -0.01", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.65", "36 0.15", "4 -0.98", "40 0.15", "41 0.15", "42 0.15", "43 0.42", "44 0.42" } }, { 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 { 9, 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 { "5", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 12 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }