PC-Compounds ::= { { id { id cid 33597 }, 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, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, n, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 6, 18, 13, 46, 18, 9, 10, 11, 6, 7, 8, 25, 9, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 36, 13, 14, 15, 37, 18, 19, 16, 38, 39, 17, 40, 41, 17, 42, 43, 44, 45, 20, 21, 22, 47, 23, 48, 24, 49, 24, 50, 51 }, order { single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 18, below 19, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -6775, 10, -4 }, { 23039, 10, -4 }, { -1626, 10, -4 }, { -39585, 10, -4 }, { -28231, 10, -4 }, { -19997, 10, -4 }, { -42203, 10, -4 }, { -29903, 10, -4 }, { -26781, 10, -4 }, { -48421, 10, -4 }, { -36798, 10, -4 }, { 22184, 10, -4 }, { 15335, 10, -4 }, { 2315, 10, -3 }, { 36805, 10, -4 }, { 33955, 10, -4 }, { 42673, 10, -4 }, { 1513, 10, -4 }, { 14429, 10, -4 }, { 12637, 10, -4 }, { 15424, 10, -4 }, { 11804, 10, -4 }, { 14591, 10, -4 }, { 1278, 10, -3 }, { -23373, 10, -4 }, { -1941, 10, -3 }, { -48577, 10, -4 }, { -41542, 10, -4 }, { -20156, 10, -4 }, { -35921, 10, -4 }, { -20511, 10, -4 }, { -28796, 10, -4 }, { -50609, 10, -4 }, { -5812, 10, -3 }, { -46151, 10, -4 }, { -30539, 10, -4 }, { 16885, 10, -4 }, { 26397, 10, -4 }, { 13687, 10, -4 }, { 38033, 10, -4 }, { 42169, 10, -4 }, { 39793, 10, -4 }, { 29435, 10, -4 }, { 4225, 10, -3 }, { 53169, 10, -4 }, { 21023, 10, -4 }, { 11649, 10, -4 }, { 16642, 10, -4 }, { 10344, 10, -4 }, { 15303, 10, -4 }, { 12109, 10, -4 } }, y { { 6567, 10, -4 }, { 2168, 10, -4 }, { 11956, 10, -4 }, { -2363, 10, -4 }, { 9878, 10, -4 }, { 1148, 10, -3 }, { 15627, 10, -4 }, { -5133, 10, -4 }, { 3656, 10, -4 }, { 8327, 10, -4 }, { -11934, 10, -4 }, { 11163, 10, -4 }, { 1779, 10, -4 }, { 25508, 10, -4 }, { 7611, 10, -4 }, { 31828, 10, -4 }, { 20293, 10, -4 }, { 7393, 10, -4 }, { -12833, 10, -4 }, { -15837, 10, -4 }, { -22613, 10, -4 }, { -29221, 10, -4 }, { -35997, 10, -4 }, { -39301, 10, -4 }, { 14859, 10, -4 }, { 22156, 10, -4 }, { 14399, 10, -4 }, { 26372, 10, -4 }, { -9786, 10, -4 }, { -6523, 10, -4 }, { -4393, 10, -4 }, { 10403, 10, -4 }, { 15499, 10, -4 }, { 4057, 10, -4 }, { -16649, 10, -4 }, { -2013, 10, -3 }, { 11532, 10, -4 }, { 2616, 10, -3 }, { 30945, 10, -4 }, { -938, 10, -4 }, { 533, 10, -3 }, { 39203, 10, -4 }, { 37022, 10, -4 }, { 19804, 10, -4 }, { 21602, 10, -4 }, { 10332, 10, -4 }, { -8266, 10, -4 }, { -20368, 10, -4 }, { -31796, 10, -4 }, { -43849, 10, -4 }, { -49721, 10, -4 } }, z { { -1209, 10, -4 }, { 18397, 10, -4 }, { 20599, 10, -4 }, { 7674, 10, -4 }, { -12239, 10, -4 }, { 669, 10, -4 }, { -9508, 10, -4 }, { -15189, 10, -4 }, { 12058, 10, -4 }, { 2517, 10, -4 }, { -3253, 10, -4 }, { -3438, 10, -4 }, { 6344, 10, -4 }, { 1661, 10, -4 }, { -5946, 10, -4 }, { -7061, 10, -4 }, { -12054, 10, -4 }, { 9672, 10, -4 }, { 2151, 10, -4 }, { -11193, 10, -4 }, { 11829, 10, -4 }, { -15033, 10, -4 }, { 799, 10, -3 }, { -5441, 10, -4 }, { -20694, 10, -4 }, { 3185, 10, -4 }, { -18345, 10, -4 }, { -7433, 10, -4 }, { -17052, 10, -4 }, { -2425, 10, -3 }, { 16081, 10, -4 }, { 20478, 10, -4 }, { 10527, 10, -4 }, { -323, 10, -4 }, { -6519, 10, -4 }, { 497, 10, -4 }, { -13051, 10, -4 }, { 12093, 10, -4 }, { 79, 10, -3 }, { -12662, 10, -4 }, { 3339, 10, -4 }, { -1459, 10, -4 }, { -15589, 10, -4 }, { -22997, 10, -4 }, { -9235, 10, -4 }, { 23255, 10, -4 }, { -18885, 10, -4 }, { 22377, 10, -4 }, { -25483, 10, -4 }, { 15461, 10, -4 }, { -8427, 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 "0000833D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 676427, 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 { 3553, 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 { "10369192 42 18042704951050601573", "10871710 139 16097726309754888860", "11421498 54 17987817257820016937", "11488393 25 18267608873781466226", "121448 382 18055344992631441420", "12156800 1 17254600438377957183", "12553582 1 17691699887067365851", "12592029 89 18334297569799116488", "12730499 353 18334305270702053385", "12788726 201 17399506214306141746", "13004483 165 17253411419510451802", "13257819 37 18046089286975162422", "133893 2 18195266428895418962", "13681431 1 18123469376126716146", "14251751 93 18269274745217874574", "14251757 17 15984264183116274430", "14713325 29 17688880061165477734", "14955137 171 18263066761677445490", "15163728 17 17750820842209779108", "15463212 79 17901655292051216104", "15502722 9 18336549330541370948", "15849732 13 18261944199150069840", "17138139 8 17483084405191118335", "17818456 19 17198543646581013273", "17980427 23 17973404833580389264", "1813 80 17838618855558592686", "18681886 176 18338225051298865976", "20197701 30 18411415155166331212", "20567600 347 18335145327313016774", "20600515 1 16976740187942586900", "20645477 70 18338795611728373247", "21421566 26 16760034134294907798", "21421861 104 18197512726634464937", "21452121 199 18051125887617188458", "21524375 3 18263365953004010848", "22393880 68 18412262852218211877", "2255824 54 18340206289051705310", "22907989 373 17545634565091037788", "23114952 82 18262516975107942957", "23227448 37 17615132517561096404", "23419403 2 17548474440295720582", "23557571 272 16733566999507007161", "23559900 14 18266448811593162811", "238 59 18338812151420726386", "26353 1 17690854362899477958", "2637199 183 18337959003607130188", "3060560 45 18408886256821360500", "340366 18 17691129227811366937", "3729539 64 18192738703788455822", "394222 165 18261947535627574002", "404807 78 17537707073808461015", "4280585 95 17835523722158728342", "4409770 3 17835529593341734678", "44802255 64 17680458781739446452", "458136 41 18411147951754139003", "46194498 28 18261951830652853125", "469060 322 16085564478342649646", "6138700 20 18338526223396581118", "633830 44 17703228537136141305", "6669772 16 18338808896563516518", "8272917 22 18339083696506875477", "9709674 26 18262797363922183747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 785, 10, -2 }, { 401, 10, -2 }, { 156, 10, -2 }, { 68, 10, -1 }, { 339, 10, -2 }, { 21, 10, -2 }, { -517, 10, -2 }, { -179, 10, -2 }, { -47, 10, -1 }, { -75, 10, -2 }, { -4, 10, -2 }, { 16, 10, -2 }, { -51, 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 { 1018901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2535, 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 { 3, 20, 71, 84, 99, 43, 38, 30, 80, 87, 101, 70, 96, 31, 92, 39, 95, 63, 47, 69, 28, 102, 10, 51, 100, 98, 62, 23, 35, 107, 105, 13, 83, 75, 76, 19, 61, 34, 24, 41, 89, 74, 82, 94, 64, 49, 78, 57, 81, 18, 103, 25, 4, 93, 68, 33, 36, 97, 44, 22, 6, 8, 65, 58, 90, 85, 48, 66, 56, 104, 91, 46, 59, 37, 29, 32, 2, 11, 1, 72, 106, 73, 27, 52, 26, 7, 15, 67, 53, 21, 79, 50, 60, 9, 16, 5, 86, 77, 12, 88, 54, 17, 45, 14, 40, 42, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 0.27", "11 0.27", "13 0.48", "18 0.66", "19 -0.14", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "4 -0.81", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "6 0.28", "9 0.27" } }, { 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 { 72, 10, -1 } }, { 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 2 donor", "1 3 acceptor", "1 4 cation", "5 12 14 15 16 17 rings", "6 19 20 21 22 23 24 rings", "8 4 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }