PC-Compounds ::= { { id { id cid 4366 }, 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 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13 }, aid2 { 11, 24, 11, 10, 12, 21, 9, 22, 23, 12, 25, 26, 12, 13, 8, 9, 14, 15, 10, 16, 17, 11, 18, 19, 20, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 7, bottom 11, below 18, 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 }, conformers { { x { { 33073, 10, -4 }, { 37841, 10, -4 }, { -18501, 10, -4 }, { 32459, 10, -4 }, { -38517, 10, -4 }, { -37812, 10, -4 }, { 15556, 10, -4 }, { 5209, 10, -4 }, { 3013, 10, -3 }, { -905, 10, -3 }, { 34103, 10, -4 }, { -32192, 10, -4 }, { -52299, 10, -4 }, { 13176, 10, -4 }, { 14527, 10, -4 }, { 7546, 10, -4 }, { 5666, 10, -4 }, { 36851, 10, -4 }, { -9701, 10, -4 }, { -11586, 10, -4 }, { -14753, 10, -4 }, { 29502, 10, -4 }, { 26728, 10, -4 }, { 35636, 10, -4 }, { -33256, 10, -4 }, { -48566, 10, -4 }, { -57343, 10, -4 }, { -55549, 10, -4 }, { -55503, 10, -4 } }, y { { -6201, 10, -4 }, { -14557, 10, -4 }, { -414, 10, -3 }, { 8956, 10, -4 }, { -14187, 10, -4 }, { 5824, 10, -4 }, { 11931, 10, -4 }, { 1929, 10, -4 }, { 8525, 10, -4 }, { 5454, 10, -4 }, { -524, 10, -3 }, { -3622, 10, -4 }, { 5328, 10, -4 }, { 21959, 10, -4 }, { 12455, 10, -4 }, { -8183, 10, -4 }, { 1599, 10, -4 }, { 15802, 10, -4 }, { 5659, 10, -4 }, { 15462, 10, -4 }, { -11803, 10, -4 }, { 17995, 10, -4 }, { 1985, 10, -4 }, { -151, 10, -2 }, { -211, 10, -2 }, { -15456, 10, -4 }, { 6085, 10, -4 }, { 1385, 10, -3 }, { -3771, 10, -4 } }, z { { 17503, 10, -4 }, { -3027, 10, -4 }, { -3975, 10, -4 }, { -15475, 10, -4 }, { -8163, 10, -4 }, { 5009, 10, -4 }, { 2422, 10, -4 }, { -2984, 10, -4 }, { -1043, 10, -4 }, { 1225, 10, -4 }, { 3981, 10, -4 }, { -1945, 10, -4 }, { 6474, 10, -4 }, { -1359, 10, -4 }, { 13338, 10, -4 }, { 561, 10, -4 }, { -13934, 10, -4 }, { 3645, 10, -4 }, { 12165, 10, -4 }, { -2461, 10, -4 }, { -9501, 10, -4 }, { -19145, 10, -4 }, { -20202, 10, -4 }, { 20736, 10, -4 }, { -13401, 10, -4 }, { -7768, 10, -4 }, { -3215, 10, -4 }, { 12525, 10, -4 }, { 11653, 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 "0000110E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 19398, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4071, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "13675066 3 16702022002147380029", "13760787 5 18113335332045849989", "14252887 29 18409162191453445394", "177051 138 18342735217514266302", "18186145 218 17313383443670146817", "190213 19 16343990221185829989", "20281475 54 18411697711994843727", "20645477 70 17603588512957292482", "22169311 21 15482673498105870477", "22485316 2 18272650172942880925", "23402539 116 17560795512484475453", "23559900 14 16916798391567119900", "300161 21 18409725192366498069", "42 15 18201718435761817971", "4990 188 13984658127243666216", "522135 26 17675926490897152800", "573450 72 18272645758191241387", "6430166 295 18202284667677148801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23587, 10, -2 }, { 104, 10, -1 }, { 122, 10, -2 }, { 107, 10, -2 }, { 79, 10, -1 }, { 21, 10, -2 }, { 1, 10, -1 }, { 108, 10, -2 }, { 107, 10, -2 }, { -29, 10, -2 }, { -12, 10, -2 }, { -94, 10, -2 }, { 2, 10, -2 }, { -101, 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 { 443471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1463, 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, 373, 611, 393, 561, 17, 19, 635, 502, 7, 231, 392, 613, 137, 277, 647, 637, 658, 97, 170, 514, 685, 146, 302, 9, 703, 70, 284, 197, 330, 229, 241, 267, 700, 580, 171, 53, 629, 10, 285, 237, 439, 200, 22, 520, 8, 381, 539, 169, 193, 21, 618, 430, 363, 702, 464, 107, 511, 128, 532, 201, 174, 55, 131, 682, 64, 606, 535, 352, 585, 31, 513, 12, 3, 72, 527, 56, 99, 690, 157, 185, 161, 590, 183, 688, 432, 68, 376, 13, 230, 177, 152, 133, 417, 493, 366, 222, 480, 628, 244, 5, 188, 136, 327, 16, 57, 296, 2, 488, 521, 306, 69, 451, 348, 221, 49, 153, 11, 155, 563, 15, 537, 223, 43, 305, 46, 609, 603, 52, 584, 81, 475, 39, 234, 280, 386, 379, 309, 101, 216, 34, 391, 4, 607, 490, 212, 159 } } } } }, 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 -0.65", "10 0.37", "11 0.66", "12 0.55", "13 0.25", "2 -0.57", "21 0.4", "22 0.36", "23 0.36", "24 0.5", "25 0.4", "26 0.4", "3 -0.82", "4 -0.99", "5 -0.85", "6 -0.7", "9 0.33" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "3 1 2 11 anion", "4 3 5 6 12 cation" } } }, count { heavy-atom 13, 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 } } }