PC-Compounds ::= { { id { id cid 5354 }, 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, 52, 53, 54, 55, 56, 57, 58 }, element { s, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 20, 21, 9, 46, 4, 8, 36, 9, 12, 24, 6, 7, 25, 26, 8, 27, 28, 10, 29, 30, 31, 32, 13, 33, 11, 34, 35, 14, 37, 38, 39, 40, 41, 15, 16, 17, 42, 43, 18, 44, 19, 45, 47, 48, 49, 20, 50, 20, 51, 22, 23, 52, 53, 54, 55, 56, 57, 58 }, order { 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, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 9, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 4, bottom 13, below 33, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 69104, 10, -4 }, { 8103, 10, -4 }, { -12002, 10, -4 }, { 1503, 10, -4 }, { -46569, 10, -4 }, { -36009, 10, -4 }, { -60718, 10, -4 }, { -21894, 10, -4 }, { 11521, 10, -4 }, { -71695, 10, -4 }, { -85842, 10, -4 }, { 4385, 10, -4 }, { 25844, 10, -4 }, { -96781, 10, -4 }, { 29107, 10, -4 }, { 35779, 10, -4 }, { -11087, 10, -3 }, { 42304, 10, -4 }, { 48976, 10, -4 }, { 52237, 10, -4 }, { 67553, 10, -4 }, { 79456, 10, -4 }, { 6651, 10, -3 }, { 2071, 10, -4 }, { -45355, 10, -4 }, { -45131, 10, -4 }, { -37167, 10, -4 }, { -37636, 10, -4 }, { -62128, 10, -4 }, { -61842, 10, -4 }, { -21139, 10, -4 }, { -2038, 10, -3 }, { 10802, 10, -4 }, { -70402, 10, -4 }, { -70505, 10, -4 }, { -13101, 10, -4 }, { -86923, 10, -4 }, { -87257, 10, -4 }, { 14526, 10, -4 }, { -2351, 10, -4 }, { 354, 10, -3 }, { -95646, 10, -4 }, { -95503, 10, -4 }, { 21554, 10, -4 }, { 33384, 10, -4 }, { 14989, 10, -4 }, { -118261, 10, -4 }, { -112634, 10, -4 }, { -112497, 10, -4 }, { 44623, 10, -4 }, { 56582, 10, -4 }, { 5853, 10, -3 }, { 88934, 10, -4 }, { 78531, 10, -4 }, { 8004, 10, -3 }, { 75358, 10, -4 }, { 65633, 10, -4 }, { 57662, 10, -4 } }, y { { 2026, 10, -4 }, { -23358, 10, -4 }, { -10863, 10, -4 }, { -5457, 10, -4 }, { 4518, 10, -4 }, { -6257, 10, -4 }, { -1196, 10, -4 }, { -47, 10, -3 }, { -16856, 10, -4 }, { 9133, 10, -4 }, { 3458, 10, -4 }, { 1656, 10, -4 }, { -12159, 10, -4 }, { 13632, 10, -4 }, { -244, 10, -3 }, { -17545, 10, -4 }, { 8144, 10, -4 }, { 189, 10, -3 }, { -13214, 10, -4 }, { -3496, 10, -4 }, { 19747, 10, -4 }, { 27246, 10, -4 }, { 21862, 10, -4 }, { 1806, 10, -4 }, { 12718, 10, -4 }, { 8741, 10, -4 }, { -14344, 10, -4 }, { -10636, 10, -4 }, { -5315, 10, -4 }, { -9549, 10, -4 }, { 768, 10, -3 }, { 3809, 10, -4 }, { -24434, 10, -4 }, { 13098, 10, -4 }, { 17591, 10, -4 }, { -18236, 10, -4 }, { -525, 10, -3 }, { -136, 10, -4 }, { 5787, 10, -4 }, { 10084, 10, -4 }, { -5228, 10, -4 }, { 22431, 10, -4 }, { 17072, 10, -4 }, { 1779, 10, -4 }, { -25116, 10, -4 }, { -29944, 10, -4 }, { 15812, 10, -4 }, { 4964, 10, -4 }, { -458, 10, -4 }, { 9364, 10, -4 }, { -1752, 10, -3 }, { 23729, 10, -4 }, { 23923, 10, -4 }, { 37991, 10, -4 }, { 25942, 10, -4 }, { 18115, 10, -4 }, { 32545, 10, -4 }, { 16951, 10, -4 } }, z { { 4895, 10, -4 }, { 1157, 10, -3 }, { -4269, 10, -4 }, { -3617, 10, -4 }, { 115, 10, -4 }, { -2492, 10, -4 }, { -1049, 10, -4 }, { -1672, 10, -4 }, { -701, 10, -4 }, { 1702, 10, -4 }, { 276, 10, -4 }, { -16851, 10, -4 }, { 686, 10, -4 }, { 3623, 10, -4 }, { 10145, 10, -4 }, { -7491, 10, -4 }, { 1974, 10, -4 }, { 11429, 10, -4 }, { -6209, 10, -4 }, { 3252, 10, -4 }, { 1294, 10, -4 }, { 7153, 10, -4 }, { -13762, 10, -4 }, { 459, 10, -3 }, { -7065, 10, -4 }, { 10133, 10, -4 }, { 4834, 10, -4 }, { -12423, 10, -4 }, { -11119, 10, -4 }, { 5974, 10, -4 }, { -894, 10, -3 }, { 8318, 10, -4 }, { -8611, 10, -4 }, { 11848, 10, -4 }, { -5181, 10, -4 }, { 2695, 10, -4 }, { 6859, 10, -4 }, { -9991, 10, -4 }, { -16975, 10, -4 }, { -18664, 10, -4 }, { -25341, 10, -4 }, { -2821, 10, -4 }, { 13955, 10, -4 }, { 16716, 10, -4 }, { -14908, 10, -4 }, { 13529, 10, -4 }, { 4494, 10, -4 }, { -835, 10, -3 }, { 8544, 10, -4 }, { 18975, 10, -4 }, { -12674, 10, -4 }, { 6048, 10, -4 }, { 2768, 10, -4 }, { 521, 10, -3 }, { 18017, 10, -4 }, { -19035, 10, -4 }, { -16042, 10, -4 }, { -17954, 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 "000014EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 303077, 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 { 45685, 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 { "10 15 18114180839481755265", "10162869 55 17894349991669510047", "106641 1 17168144546199909961", "11211813 74 18130787880145830080", "11315181 36 18060140930547621035", "11638347 137 16370720401208474730", "12089408 11 17988923341718069159", "12592606 108 9079121063614905205", "12838862 33 17022615382925780523", "12838863 1 11599186287973959508", "13885169 127 11530481117836617119", "14026016 60 14620249502973064788", "14216079 64 9511463320622644368", "14251757 52 18410012152301353768", "14251764 46 17821731607054914083", "14428016 248 17846785092676336473", "14617042 71 18411703209638132017", "15183329 4 15698004032727333666", "15461852 350 17418088854743624383", "155225 1 18343018913253203112", "15690457 1 10737282450425090368", "15706992 2 18409737282588659977", "15773216 30 14692024517763385677", "15840311 113 18409735049469157436", "16120349 18 18408602582826786005", "2026 5 8430052952696437800", "20771845 140 14996275929752066112", "20771845 171 16773807965616512630", "20812841 46 18260824887886596058", "21095086 128 9439399126174836001", "21095123 145 16988841714641948903", "21304304 249 8214149568817709872", "21792934 111 15719108068017460861", "22224240 67 17821445763975267875", "23576562 1 15194701554922053697", "24771293 8 18187924023025087829", "28498 318 10231756686972339387", "33684 2 11674884386590588947", "34797466 226 18202285762371550790", "3711267 37 17988652904106463041", "4073 2 18411139156152539163", "4325135 7 16272205272378740465", "4340502 62 15936404551215421482", "5283156 175 8790886281143122533", "54076057 255 17988920089504738744", "5758199 1 18334294262838244555", "58260988 393 16226035666362924380", "59682541 35 17749393668038427401", "59682541 52 16701751484307364948", "59755656 215 12967138207149008276", "6438161 24 7925913673374351513", "67123 10 18272650139727750799" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46633, 10, -2 }, { 3273, 10, -2 }, { 214, 10, -2 }, { 107, 10, -2 }, { 8207, 10, -2 }, { 61, 10, -2 }, { 18, 10, -2 }, { 2496, 10, -2 }, { -361, 10, -2 }, { -485, 10, -2 }, { -2, 10, -2 }, { -139, 10, -2 }, { 9, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 892002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 11, 40, 30, 41, 46, 45, 60, 31, 20, 2, 6, 5, 4, 14, 13, 15, 3, 37, 12, 61, 48, 24, 29, 39, 22, 52, 59, 21, 53, 50, 25, 19, 49, 34, 58, 38, 23, 36, 43, 16, 35, 7, 32, 51, 8, 56, 28, 17, 62, 47, 54, 42, 18, 26, 55, 9, 27, 10, 33, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.33", "13 -0.14", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.1", "21 0.23", "3 -0.9", "36 0.36", "4 0.27", "44 0.15", "45 0.15", "46 0.4", "50 0.15", "51 0.15", "8 0.27", "9 0.42" } }, { 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 { 12, 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 { "9", "1 17 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "3 10 11 14 hydrophobe", "3 21 22 23 hydrophobe", "3 5 6 7 hydrophobe", "6 13 15 16 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }