PC-Compounds ::= { { id { id cid 54682651 }, 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 }, element { cl, o, o, o, o, c, 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, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24 }, aid2 { 22, 12, 16, 10, 38, 12, 13, 7, 8, 9, 25, 10, 12, 13, 26, 27, 14, 15, 11, 16, 17, 20, 18, 28, 19, 29, 21, 23, 30, 22, 31, 22, 32, 33, 34, 35, 24, 36, 24, 37, 39 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 25, 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 }, conformers { { x { { 54026, 10, -4 }, { -23838, 10, -4 }, { -2338, 10, -4 }, { -6863, 10, -4 }, { -3689, 10, -4 }, { 10029, 10, -4 }, { -3508, 10, -4 }, { 10796, 10, -4 }, { 21131, 10, -4 }, { -8699, 10, -4 }, { -21987, 10, -4 }, { -11284, 10, -4 }, { 306, 10, -3 }, { 25967, 10, -4 }, { 26473, 10, -4 }, { -29186, 10, -4 }, { -27898, 10, -4 }, { 36146, 10, -4 }, { 36654, 10, -4 }, { 3688, 10, -4 }, { -41903, 10, -4 }, { 41489, 10, -4 }, { -40637, 10, -4 }, { -47628, 10, -4 }, { 11992, 10, -4 }, { 7179, 10, -4 }, { 21226, 10, -4 }, { 2188, 10, -3 }, { 23022, 10, -4 }, { -22834, 10, -4 }, { 39811, 10, -4 }, { 40724, 10, -4 }, { 14101, 10, -4 }, { -1799, 10, -4 }, { -847, 10, -4 }, { -47311, 10, -4 }, { -4508, 10, -3 }, { -8777, 10, -4 }, { -57509, 10, -4 } }, y { { -29835, 10, -4 }, { 1764, 10, -4 }, { -6118, 10, -4 }, { 1472, 10, -3 }, { 36177, 10, -4 }, { 11361, 10, -4 }, { 4797, 10, -4 }, { 21556, 10, -4 }, { 978, 10, -4 }, { -3033, 10, -4 }, { -9013, 10, -4 }, { 7582, 10, -4 }, { 34403, 10, -4 }, { -473, 10, -3 }, { -2837, 10, -4 }, { -6425, 10, -4 }, { -17256, 10, -4 }, { -14251, 10, -4 }, { -12357, 10, -4 }, { 44874, 10, -4 }, { -11732, 10, -4 }, { -18064, 10, -4 }, { -22661, 10, -4 }, { -19902, 10, -4 }, { 17108, 10, -4 }, { 17519, 10, -4 }, { 24675, 10, -4 }, { -1857, 10, -4 }, { 1353, 10, -4 }, { -19861, 10, -4 }, { -1862, 10, -3 }, { -15239, 10, -4 }, { 47638, 10, -4 }, { 53787, 10, -4 }, { 40967, 10, -4 }, { -9553, 10, -4 }, { -29067, 10, -4 }, { -5654, 10, -4 }, { -24123, 10, -4 } }, z { { 347, 10, -4 }, { 16582, 10, -4 }, { -18448, 10, -4 }, { 24417, 10, -4 }, { 39, 10, -2 }, { 2656, 10, -4 }, { 3039, 10, -4 }, { -8878, 10, -4 }, { 2069, 10, -4 }, { -6612, 10, -4 }, { -5115, 10, -4 }, { 15466, 10, -4 }, { -6229, 10, -4 }, { 13842, 10, -4 }, { -10238, 10, -4 }, { 6495, 10, -4 }, { -14788, 10, -4 }, { 13309, 10, -4 }, { -10773, 10, -4 }, { -17046, 10, -4 }, { 8713, 10, -4 }, { 1001, 10, -4 }, { -12724, 10, -4 }, { -984, 10, -4 }, { 11798, 10, -4 }, { -18395, 10, -4 }, { -10336, 10, -4 }, { 23494, 10, -4 }, { -19633, 10, -4 }, { -24039, 10, -4 }, { 22563, 10, -4 }, { -20432, 10, -4 }, { -18877, 10, -4 }, { -13876, 10, -4 }, { -26187, 10, -4 }, { 17873, 10, -4 }, { -20291, 10, -4 }, { -25703, 10, -4 }, { 585, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342641B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 744614, 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 { 30473, 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 { "11045515 52 18260546718874491676", "11101153 10 18260274036861562668", "11578080 2 18200574969418552288", "11582403 64 14903401036693358049", "12363563 72 18334009488920468466", "12553582 1 18408326587911859626", "12633257 1 15410884189311467290", "12714826 92 18126849296651148274", "12788726 201 17826502275948288136", "13004483 165 18410851027890756352", "13009979 54 17987538003172209330", "13083527 12 18336529608785245192", "13533116 47 18118687866889426835", "13583140 156 15625930981429265658", "13681431 1 18262513826870852860", "13911987 19 17534932937256601268", "13955234 65 17907018726956333259", "15219462 58 17392241620775193513", "15906896 17 17609498220352909656", "17349148 13 17632579396529942831", "17539 30 18191015699641566572", "17818456 19 18059309694739784601", "1813 80 18412831295540299606", "18915476 22 17682694161059851297", "19319366 153 17119439737481149735", "200 152 17749394724305327274", "20361792 2 18407761430386945978", "20602899 9 17550939296140942656", "20626108 58 18341322387969753075", "20671657 53 18335698373050514159", "2255824 54 18121500416730502878", "23419403 2 17557103390170079977", "23559900 14 18266732674936083171", "23598288 3 17827098211809737916", "3057174 1 17323807033108716196", "394222 165 17695350664981903065", "4409770 3 17975410213787777597", "463206 1 17968084326662925739", "484985 159 17901096426438042350", "5104073 3 17345480460904246651", "59025328 239 17766516430698918119", "6786 2 17114099967623884169", "70251023 43 18261112937809565498", "7471813 234 18260272932405971620", "7970288 3 18409450280100751330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4723, 10, -1 }, { 847, 10, -2 }, { 415, 10, -2 }, { 178, 10, -2 }, { 176, 10, -2 }, { 576, 10, -2 }, { 36, 10, -2 }, { -1195, 10, -2 }, { -17, 10, -2 }, { 117, 10, -2 }, { -177, 10, -2 }, { -5, 10, -1 }, { 34, 10, -2 }, { -106, 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 { 1020754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2577, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 25, 15, 16, 26, 9, 27, 28, 29, 14, 22, 1, 13, 10, 21, 8, 6, 7, 18, 19, 12, 11, 5, 23, 3, 20, 17, 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 { "33", "1 -0.18", "10 0.05", "11 0.03", "12 0.71", "13 0.45", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.06", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 -0.57", "5 -0.57", "6 0.28", "7 -0.12", "8 0.06", "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 { 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 { "6", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 11 16 17 21 23 24 rings", "6 2 7 10 11 12 16 rings", "6 9 14 15 18 19 22 rings" } } }, count { heavy-atom 24, 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 9 } } }