PC-Compound ::= { id { id cid 188926 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 5, 34, 6, 5, 11, 13, 12, 14, 27, 6, 8, 9, 15, 16, 10, 17, 18, 11, 19, 20, 12, 21, 22, 23, 24, 25, 26, 28, 29, 30, 31, 32, 33 }, order { single, single, 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, 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 }, conformers { { x { { -33189, 10, -4 }, { -34195, 10, -4 }, { -28041, 10, -4 }, { 46394, 10, -4 }, { -28312, 10, -4 }, { -34047, 10, -4 }, { 932, 10, -3 }, { 21664, 10, -4 }, { -3567, 10, -4 }, { 34873, 10, -4 }, { -15894, 10, -4 }, { 47145, 10, -4 }, { -39979, 10, -4 }, { 57826, 10, -4 }, { 9904, 10, -4 }, { 9194, 10, -4 }, { 21634, 10, -4 }, { 20877, 10, -4 }, { -3458, 10, -4 }, { -3591, 10, -4 }, { 35763, 10, -4 }, { 34723, 10, -4 }, { -15329, 10, -4 }, { -15874, 10, -4 }, { 476, 10, -2 }, { 5617, 10, -3 }, { 46146, 10, -4 }, { -4068, 10, -3 }, { -39885, 10, -4 }, { -49127, 10, -4 }, { 57001, 10, -4 }, { 58154, 10, -4 }, { 67255, 10, -4 }, { -24981, 10, -4 } }, y { { 6979, 10, -4 }, { 25439, 10, -4 }, { -8002, 10, -4 }, { 9494, 10, -4 }, { 5635, 10, -4 }, { 13843, 10, -4 }, { -13431, 10, -4 }, { -548, 10, -3 }, { -6699, 10, -4 }, { -1195, 10, -3 }, { -14452, 10, -4 }, { -36, 10, -2 }, { -15496, 10, -4 }, { 17721, 10, -4 }, { -23599, 10, -4 }, { -14311, 10, -4 }, { -4353, 10, -4 }, { 4611, 10, -4 }, { -6038, 10, -4 }, { 3561, 10, -4 }, { -21802, 10, -4 }, { -13692, 10, -4 }, { -2465, 10, -3 }, { -15286, 10, -4 }, { -2492, 10, -4 }, { -8926, 10, -4 }, { 835, 10, -3 }, { -1688, 10, -3 }, { -25431, 10, -4 }, { -10553, 10, -4 }, { 27488, 10, -4 }, { 19458, 10, -4 }, { 1316, 10, -3 }, { 9846, 10, -4 } }, z { { 14694, 10, -4 }, { -3116, 10, -4 }, { -3819, 10, -4 }, { 3922, 10, -4 }, { 1036, 10, -4 }, { -7414, 10, -4 }, { 1201, 10, -4 }, { -3114, 10, -4 }, { -3598, 10, -4 }, { 1172, 10, -4 }, { 1021, 10, -4 }, { -2472, 10, -4 }, { 244, 10, -4 }, { 244, 10, -4 }, { -2866, 10, -4 }, { 12132, 10, -4 }, { -14029, 10, -4 }, { 1102, 10, -4 }, { -14554, 10, -4 }, { 27, 10, -3 }, { -3567, 10, -4 }, { 12008, 10, -4 }, { -2991, 10, -4 }, { 11974, 10, -4 }, { -13373, 10, -4 }, { 751, 10, -4 }, { 14051, 10, -4 }, { 11096, 10, -4 }, { -4387, 10, -4 }, { -3222, 10, -4 }, { 5112, 10, -4 }, { -10561, 10, -4 }, { 3431, 10, -4 }, { 19046, 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 "0002E1FE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 112993, 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 { 15223, 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 { "10014705 185 18409163290495607021", "10680689 15 18335430053421831883", "12596602 18 17023179487476312072", "14123255 352 18410853244199467292", "14123255 52 18409164381544257882", "14252887 29 14634856541049512082", "15239154 128 18409730651654741348", "15501527 16 18412547600039032049", "17834072 32 18338798892740879157", "18186145 218 18200884980526670406", "18915474 69 10735872885588049650", "20281389 69 18336542816025873576", "20432913 95 14345788349410607938", "20645477 56 18337398119559299839", "20645477 70 17275118202142725222", "20828058 44 10953453029468571094", "23402539 116 18411412956191263455", "23402655 69 17917713513683314238", "26918003 58 11386354955354298950", "27216 239 18261117327250252817", "5104073 3 18187081715820015346", "77779 3 18410855447729017886", "90127 26 18335148574688048874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25645, 10, -2 }, { 1219, 10, -2 }, { 213, 10, -2 }, { 78, 10, -2 }, { 1167, 10, -2 }, { 119, 10, -2 }, { 14, 10, -2 }, { 542, 10, -2 }, { 45, 10, -2 }, { -113, 10, -2 }, { -11, 10, -2 }, { -45, 10, -2 }, { 13, 10, -2 }, { 26, 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 { 464783, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1649, 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 { 2, 779, 786, 1, 72, 50, 387, 92, 711, 95, 102, 33, 51, 16, 112, 553, 256, 486, 19, 781, 341, 438, 364, 595, 21, 59, 652, 601, 300, 749, 347, 171, 248, 376, 733, 619, 637, 55, 585, 84, 67, 128, 270, 320, 624, 142, 780, 8, 337, 487, 60, 3, 228, 53, 676, 359, 10, 57, 30, 679, 93, 625, 501, 433, 74, 559, 363, 46, 195, 4, 276, 38, 404, 175, 684, 306, 536, 146, 22, 81, 739, 399, 164, 336, 125, 602, 65, 734, 266, 9, 744, 775, 245, 82, 667, 687, 111, 568, 12, 109, 6, 465, 23, 36, 135, 144, 168, 280, 7, 475, 768, 174, 413, 147, 11, 703, 699, 200, 199, 655, 31, 504, 356 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 -0.3", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "2 -0.16", "27 0.36", "3 -0.54", "34 0.4", "4 -0.9", "5 0.08", "6 -0.01" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 4 cation", "1 4 donor", "4 7 8 9 10 hydrophobe" } } }, count { heavy-atom 14, 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 } }