PC-Compounds ::= { { id { id cid 56777758 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 22, 22, 22 }, aid2 { 6, 10, 21, 37, 21, 6, 11, 6, 7, 9, 8, 23, 12, 13, 21, 24, 25, 11, 15, 16, 17, 26, 18, 27, 17, 18, 22, 19, 28, 20, 29, 30, 31, 20, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 9, right 7, rtop 8, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { 17849, 10, -4 }, { 34534, 10, -4 }, { 20619, 10, -4 }, { 6924, 10, -4 }, { 3185, 10, -4 }, { 8513, 10, -4 }, { -10304, 10, -4 }, { -2112, 10, -3 }, { 12909, 10, -4 }, { 20157, 10, -4 }, { 13545, 10, -4 }, { -29748, 10, -4 }, { -22772, 10, -4 }, { -41674, 10, -4 }, { 27305, 10, -4 }, { 14123, 10, -4 }, { -40024, 10, -4 }, { -33048, 10, -4 }, { 27718, 10, -4 }, { 2122, 10, -3 }, { 22744, 10, -4 }, { -52656, 10, -4 }, { -13527, 10, -4 }, { 18376, 10, -4 }, { 7646, 10, -4 }, { -28582, 10, -4 }, { -16261, 10, -4 }, { 32403, 10, -4 }, { 9081, 10, -4 }, { -46689, 10, -4 }, { -3426, 10, -3 }, { 33196, 10, -4 }, { 21651, 10, -4 }, { -61698, 10, -4 }, { -49832, 10, -4 }, { -54971, 10, -4 }, { 40937, 10, -4 } }, y { { 132, 10, -3 }, { -36271, 10, -4 }, { -27923, 10, -4 }, { 2912, 10, -4 }, { -17941, 10, -4 }, { -4923, 10, -4 }, { -21129, 10, -4 }, { -11329, 10, -4 }, { -2967, 10, -3 }, { 15925, 10, -4 }, { 1491, 10, -3 }, { -12257, 10, -4 }, { -1103, 10, -4 }, { 7267, 10, -4 }, { 27448, 10, -4 }, { 2583, 10, -3 }, { -2959, 10, -4 }, { 8195, 10, -4 }, { 38111, 10, -4 }, { 37334, 10, -4 }, { -30961, 10, -4 }, { 17215, 10, -4 }, { -31469, 10, -4 }, { -28097, 10, -4 }, { -39246, 10, -4 }, { -20172, 10, -4 }, { -272, 10, -4 }, { 28125, 10, -4 }, { 2533, 10, -3 }, { -3796, 10, -4 }, { 16091, 10, -4 }, { 47124, 10, -4 }, { 45728, 10, -4 }, { 13729, 10, -4 }, { 26956, 10, -4 }, { 18785, 10, -4 }, { -3724, 10, -3 } }, z { { 16044, 10, -4 }, { -376, 10, -4 }, { -16243, 10, -4 }, { -7266, 10, -4 }, { 4512, 10, -4 }, { 3144, 10, -4 }, { 4216, 10, -4 }, { 2547, 10, -4 }, { 6885, 10, -4 }, { 7173, 10, -4 }, { -5105, 10, -4 }, { -8376, 10, -4 }, { 11888, 10, -4 }, { -614, 10, -4 }, { 10816, 10, -4 }, { -14034, 10, -4 }, { -9956, 10, -4 }, { 10308, 10, -4 }, { 1798, 10, -4 }, { -10471, 10, -4 }, { -4586, 10, -4 }, { -2304, 10, -4 }, { 5156, 10, -4 }, { 1625, 10, -3 }, { 774, 10, -3 }, { -15738, 10, -4 }, { 20555, 10, -4 }, { 20378, 10, -4 }, { -23643, 10, -4 }, { -185, 10, -2 }, { 17678, 10, -4 }, { 4422, 10, -4 }, { -17357, 10, -4 }, { 2783, 10, -4 }, { 1832, 10, -4 }, { -12894, 10, -4 }, { -7745, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03625C1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 57797, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35652, 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 17469659299258631529", "104564 63 17471578724348854667", "11582403 64 15622811868825522456", "11640471 11 18118392080501021553", "11725454 13 16412089732462613128", "121448 382 17697596954421002441", "12173636 292 17906730663019813957", "12293681 160 17973193684899836734", "12788726 201 17613443242409477266", "13134695 92 18264769844252654735", "13590594 115 18050293557341569785", "13681431 1 18270696255060656622", "13965767 371 18114166579985377165", "14347329 18 15794822448999029741", "14955137 171 17838368210184148131", "15163728 17 18191880130344779517", "1601671 61 18409442575450466418", "16988056 13 18191857929875396853", "17980427 23 18125687232560732075", "1813 80 18054798277581072382", "20510252 161 17691131851930259899", "20671657 1 18411142411626128791", "20715895 44 18117250620603314749", "21285901 2 17410777956089394367", "21304303 282 17553454265748587476", "21524375 3 17901941168915451816", "21860390 5 18340477881218724655", "22907989 373 17327177061906539095", "23419403 2 17411865437787405282", "23557571 272 16544406198631205376", "23558518 356 18190171476580640155", "23559900 14 18272643537197212555", "26353 1 17840330838254839358", "350125 39 18192166003289022811", "4017518 198 17987233512679121534", "4409770 3 17040628392989856775", "469060 322 17688325898815644067", "474 4 18335129930224259585", "532947 4 18341057401984272102", "6443956 14 18339359652492587904", "7364860 26 18342174453430303323", "81228 2 17546467582524935458", "84936 182 18271522095688287593", "9981440 41 18123461941364156827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43988, 10, -2 }, { 73, 10, -1 }, { 506, 10, -2 }, { 135, 10, -2 }, { 891, 10, -2 }, { 172, 10, -2 }, { -2, 10, -2 }, { -527, 10, -2 }, { -42, 10, -2 }, { -648, 10, -2 }, { -114, 10, -2 }, { -4, 10, -1 }, { -15, 10, -2 }, { 11, 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 { 945172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2441, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 13, 17, 30, 48, 33, 12, 25, 31, 45, 43, 47, 15, 26, 18, 32, 28, 37, 16, 38, 23, 29, 2, 41, 39, 36, 22, 34, 11, 10, 19, 5, 27, 40, 21, 8, 9, 20, 42, 24, 3, 35, 49, 14, 7, 46, 6, 4 } } } } }, 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 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.66", "22 0.14", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.5", "4 -0.57", "5 -0.09", "6 0.33", "7 -0.18", "8 0.03", "9 0.2" } }, { 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 { 4, 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 acceptor", "1 4 acceptor", "3 2 3 21 anion", "5 1 4 6 10 11 rings", "6 10 11 15 16 19 20 rings", "6 8 12 13 14 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }