PC-Compounds ::= { { id { id cid 9949202 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 9, 10, 11, 22, 23, 23, 11, 23, 32, 7, 8, 11, 25, 9, 12, 10, 13, 14, 15, 16, 26, 17, 27, 18, 28, 19, 29, 18, 30, 19, 31, 33, 34, 21, 22, 35, 36, 24, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 383, 10, -2 }, { 2209, 10, -4 }, { -35732, 10, -4 }, { -26003, 10, -4 }, { -13263, 10, -4 }, { 10211, 10, -4 }, { 1876, 10, -3 }, { 18334, 10, -4 }, { 32109, 10, -4 }, { 31705, 10, -4 }, { -474, 10, -4 }, { 1342, 10, -3 }, { 12566, 10, -4 }, { 39953, 10, -4 }, { 39148, 10, -4 }, { 21274, 10, -4 }, { 20021, 10, -4 }, { 34528, 10, -4 }, { 33299, 10, -4 }, { -5928, 10, -3 }, { -73382, 10, -4 }, { -4868, 10, -3 }, { -25094, 10, -4 }, { -83931, 10, -4 }, { 5857, 10, -4 }, { 3083, 10, -4 }, { 2205, 10, -4 }, { 50313, 10, -4 }, { 49524, 10, -4 }, { 17042, 10, -4 }, { 15459, 10, -4 }, { -14236, 10, -4 }, { 40636, 10, -4 }, { 39095, 10, -4 }, { -57912, 10, -4 }, { -57762, 10, -4 }, { -74955, 10, -4 }, { -74624, 10, -4 }, { -4972, 10, -3 }, { -49709, 10, -4 }, { -93952, 10, -4 }, { -83169, 10, -4 }, { -82838, 10, -4 } }, y { { 369, 10, -4 }, { -283, 10, -4 }, { -32, 10, -3 }, { -278, 10, -4 }, { -318, 10, -4 }, { -97, 10, -4 }, { -12459, 10, -4 }, { 12547, 10, -4 }, { -11541, 10, -4 }, { 1207, 10, -3 }, { -308, 10, -4 }, { -25088, 10, -4 }, { 24994, 10, -4 }, { -23044, 10, -4 }, { 23831, 10, -4 }, { -36561, 10, -4 }, { 36726, 10, -4 }, { -35539, 10, -4 }, { 36144, 10, -4 }, { -33, 10, -3 }, { -158, 10, -4 }, { -308, 10, -4 }, { -303, 10, -4 }, { 255, 10, -4 }, { -157, 10, -4 }, { -26057, 10, -4 }, { 25621, 10, -4 }, { -22326, 10, -4 }, { 23457, 10, -4 }, { -46292, 10, -4 }, { 46315, 10, -4 }, { -323, 10, -4 }, { -4447, 10, -3 }, { 45276, 10, -4 }, { -9142, 10, -4 }, { 8362, 10, -4 }, { -9059, 10, -4 }, { 8584, 10, -4 }, { -9234, 10, -4 }, { 8649, 10, -4 }, { 358, 10, -4 }, { -851, 10, -3 }, { 9232, 10, -4 } }, z { { 3063, 10, -4 }, { 17497, 10, -4 }, { -133, 10, -3 }, { 19477, 10, -4 }, { -11, 10, -4 }, { -5027, 10, -4 }, { -4003, 10, -4 }, { -3963, 10, -4 }, { 77, 10, -4 }, { 122, 10, -4 }, { 5514, 10, -4 }, { -6974, 10, -4 }, { -6896, 10, -4 }, { 1312, 10, -4 }, { 1408, 10, -4 }, { -5803, 10, -4 }, { -5675, 10, -4 }, { -1639, 10, -4 }, { -1499, 10, -4 }, { -6134, 10, -4 }, { -303, 10, -4 }, { 4789, 10, -4 }, { 7244, 10, -4 }, { -11242, 10, -4 }, { -15115, 10, -4 }, { -10202, 10, -4 }, { -10129, 10, -4 }, { 4518, 10, -4 }, { 4619, 10, -4 }, { -8116, 10, -4 }, { -7956, 10, -4 }, { -10128, 10, -4 }, { -708, 10, -4 }, { -527, 10, -4 }, { -12525, 10, -4 }, { -12657, 10, -4 }, { 5899, 10, -4 }, { 6194, 10, -4 }, { 11067, 10, -4 }, { 11025, 10, -4 }, { -6843, 10, -4 }, { -17757, 10, -4 }, { -17412, 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 "0097D01200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 544973, 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 { 40655, 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 { "10411042 1 18122343476537027870", "10595046 47 18343582971809002197", "10693767 8 18059306366140228086", "10835480 77 18336263527160765905", "11069576 57 17917994928219740799", "11135609 127 18341884234760488725", "11135609 149 18119504575873150911", "12107183 9 17910686363050810305", "12166972 35 18201719496977533907", "12730499 353 18337401551211678601", "12788726 201 17180541278105842674", "13140716 1 18266454503179106696", "13533116 47 18272932709230116619", "13773456 30 18336826510746412987", "13955234 65 18411421730265487139", "15420108 30 17904470059251854160", "16993427 108 17680409066887470682", "17138139 8 17342642689436823711", "17844677 252 18339084792335524125", "1813 80 17984998002864442134", "19427546 62 18265332983231836815", "20157964 124 18410575115424318733", "20554085 129 17844516898413443504", "20642791 105 17765147659340116792", "20645477 70 18407759222531305659", "21285901 2 17894628132532975741", "21304303 282 17408228622806077300", "2132832 1 18201159828337143457", "21344244 78 18129648717189541248", "21403212 168 18270956955992823600", "221357 26 18187925037233721637", "23081809 10 17846781802778450897", "23419403 2 17823398454187702116", "23559900 14 18409452496313496779", "23845131 108 18194117653919099386", "25147074 1 17846230912634475745", "255183 451 18056768632741300950", "2748010 2 18051398584392597140", "3004659 81 17917997148823061191", "3060560 45 18340498845734675092", "335352 9 18411986888655044372", "3380486 145 17690023145099393208", "4073 2 18187930642424694131", "439807 62 18201711908741675687", "44555599 121 18200883868985079841", "46194498 28 18334572426305148717", "474 4 18340210803172914880", "495365 180 18339641269092982464", "5309563 4 18122627150125537526", "59682541 52 18335419046137674647", "6025842 7 18412263951835256487", "6443956 14 18264213513170396860", "8272917 22 18411985779603857516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 1429, 10, -2 }, { 422, 10, -2 }, { 103, 10, -2 }, { 4721, 10, -2 }, { 2, 10, -1 }, { -33, 10, -2 }, { -31, 10, -2 }, { 296, 10, -2 }, { -945, 10, -2 }, { 11, 10, -1 }, { 77, 10, -2 }, { -1, 10, -2 }, { 5, 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 { 1000631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2552, 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, 42, 13, 29, 23, 36, 10, 44, 41, 15, 22, 39, 16, 2, 25, 45, 31, 35, 12, 19, 21, 43, 40, 18, 33, 7, 38, 5, 32, 6, 28, 26, 8, 3, 27, 11, 9, 14, 30, 4, 17, 34, 37, 24, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.17", "10 0.08", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "22 0.28", "23 0.78", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "4 -0.57", "5 -0.49", "6 0.35", "7 -0.14", "8 -0.14", "9 0.08" } }, { 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 { 74, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 4 acceptor", "1 5 donor", "6 1 6 7 8 9 10 rings", "6 7 9 12 14 16 18 rings", "6 8 10 13 15 17 19 rings" } } }, count { heavy-atom 24, 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 3 } } }