PC-Compounds ::= { { id { id cid 10070278 }, 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, 59, 60, 61, 62 }, element { o, o, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 17, 25, 17, 21, 28, 29, 30, 7, 13, 15, 14, 22, 46, 8, 10, 31, 11, 14, 17, 11, 12, 13, 32, 12, 16, 33, 34, 35, 36, 37, 38, 39, 18, 19, 40, 41, 21, 42, 43, 19, 20, 44, 45, 22, 23, 47, 48, 24, 26, 49, 27, 50, 29, 51, 52, 27, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 14, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 11, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 16, bottom 12, below 33, parity counterclockwise, 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, 59, 60, 61, 62 }, conformers { { x { { 369, 10, -4 }, { 4874, 10, -4 }, { 57621, 10, -4 }, { 20778, 10, -4 }, { 6082, 10, -4 }, { -2601, 10, -3 }, { 905, 10, -3 }, { -1235, 10, -4 }, { 9589, 10, -4 }, { 23402, 10, -4 }, { 303, 10, -4 }, { 23782, 10, -4 }, { 4471, 10, -4 }, { -15521, 10, -4 }, { -368, 10, -3 }, { 34245, 10, -4 }, { 1737, 10, -4 }, { -20872, 10, -4 }, { -13109, 10, -4 }, { -35067, 10, -4 }, { 48103, 10, -4 }, { -37947, 10, -4 }, { -45775, 10, -4 }, { -50954, 10, -4 }, { 2911, 10, -4 }, { -58844, 10, -4 }, { -61374, 10, -4 }, { 70925, 10, -4 }, { 17616, 10, -4 }, { 34529, 10, -4 }, { 9454, 10, -4 }, { 9623, 10, -4 }, { 25617, 10, -4 }, { -9376, 10, -4 }, { 4365, 10, -4 }, { 27754, 10, -4 }, { 30289, 10, -4 }, { 10122, 10, -4 }, { -602, 10, -3 }, { 2002, 10, -4 }, { -971, 10, -3 }, { 32921, 10, -4 }, { 33469, 10, -4 }, { -19969, 10, -4 }, { -7511, 10, -4 }, { -25063, 10, -4 }, { 49864, 10, -4 }, { 49431, 10, -4 }, { -44005, 10, -4 }, { -52919, 10, -4 }, { -3214, 10, -4 }, { -211, 10, -4 }, { -67093, 10, -4 }, { -71592, 10, -4 }, { 72517, 10, -4 }, { 7305, 10, -3 }, { 77783, 10, -4 }, { 19718, 10, -4 }, { 23805, 10, -4 }, { 36362, 10, -4 }, { 3712, 10, -3 }, { 40798, 10, -4 } }, y { { -20753, 10, -4 }, { -16184, 10, -4 }, { 11164, 10, -4 }, { -34289, 10, -4 }, { 19767, 10, -4 }, { -2294, 10, -4 }, { 6108, 10, -4 }, { 163, 10, -3 }, { 22802, 10, -4 }, { 6705, 10, -4 }, { 11029, 10, -4 }, { 17403, 10, -4 }, { 29182, 10, -4 }, { 1556, 10, -4 }, { 21426, 10, -4 }, { 9267, 10, -4 }, { -12675, 10, -4 }, { 5083, 10, -4 }, { 969, 10, -3 }, { 3285, 10, -4 }, { 8521, 10, -4 }, { -131, 10, -3 }, { 5114, 10, -4 }, { -4142, 10, -4 }, { -34649, 10, -4 }, { 2328, 10, -4 }, { -2229, 10, -4 }, { 10443, 10, -4 }, { -37455, 10, -4 }, { -36524, 10, -4 }, { -894, 10, -4 }, { 30189, 10, -4 }, { -3035, 10, -4 }, { 1516, 10, -3 }, { 6035, 10, -4 }, { 13031, 10, -4 }, { 25835, 10, -4 }, { 38308, 10, -4 }, { 32074, 10, -4 }, { 23389, 10, -4 }, { 30469, 10, -4 }, { 1904, 10, -3 }, { 1871, 10, -4 }, { 12808, 10, -4 }, { 1205, 10, -4 }, { -5364, 10, -4 }, { -149, 10, -3 }, { 15866, 10, -4 }, { 866, 10, -3 }, { -7708, 10, -4 }, { -40148, 10, -4 }, { -37754, 10, -4 }, { 3741, 10, -4 }, { -434, 10, -3 }, { 17914, 10, -4 }, { 423, 10, -4 }, { 12534, 10, -4 }, { -48042, 10, -4 }, { -31321, 10, -4 }, { -34029, 10, -4 }, { -47035, 10, -4 }, { -30092, 10, -4 } }, z { { 1696, 10, -4 }, { 23889, 10, -4 }, { -10694, 10, -4 }, { -11945, 10, -4 }, { -6891, 10, -4 }, { 11667, 10, -4 }, { -2257, 10, -4 }, { 8689, 10, -4 }, { 17361, 10, -4 }, { 3934, 10, -4 }, { 20965, 10, -4 }, { 15045, 10, -4 }, { 4283, 10, -4 }, { 3625, 10, -4 }, { -17639, 10, -4 }, { -6572, 10, -4 }, { 12594, 10, -4 }, { -8687, 10, -4 }, { -20579, 10, -4 }, { -7879, 10, -4 }, { -482, 10, -4 }, { 4962, 10, -4 }, { -16893, 10, -4 }, { 9288, 10, -4 }, { 3985, 10, -4 }, { -12727, 10, -4 }, { 182, 10, -4 }, { -5744, 10, -4 }, { 1557, 10, -4 }, { -14733, 10, -4 }, { -10687, 10, -4 }, { 2545, 10, -3 }, { 8492, 10, -4 }, { 24088, 10, -4 }, { 29829, 10, -4 }, { 24285, 10, -4 }, { 12447, 10, -4 }, { 2071, 10, -4 }, { 5706, 10, -4 }, { -2682, 10, -3 }, { -16072, 10, -4 }, { -11381, 10, -4 }, { -14644, 10, -4 }, { -28548, 10, -4 }, { -24702, 10, -4 }, { 21249, 10, -4 }, { 3635, 10, -4 }, { 7523, 10, -4 }, { -27007, 10, -4 }, { 19345, 10, -4 }, { -324, 10, -3 }, { 14018, 10, -4 }, { -19659, 10, -4 }, { 3229, 10, -4 }, { 2093, 10, -4 }, { -1895, 10, -4 }, { -13998, 10, -4 }, { 3434, 10, -4 }, { 8203, 10, -4 }, { -25219, 10, -4 }, { -13136, 10, -4 }, { -8478, 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 "0099A90600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 848932, 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 { 50987, 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 18408606985051829741", "107951 10 17531532087488378402", "10906281 52 17458347403753322173", "10930396 42 18127950062942807920", "11135609 187 18341897398597568968", "11488393 25 18116146675725017298", "11578080 2 18118403947712282925", "12236239 1 15985107452547683696", "13911987 19 18266476450088014796", "15664445 248 17676210139032734333", "1601671 61 17749380482151692533", "16945 1 18342172301725664689", "17980427 26 17630299017334151673", "1813 80 17701536199894353935", "18681886 176 17823132496590922925", "20691752 17 16661489464025912393", "20905425 154 17606373511354038369", "21285901 2 18187645769569371580", "21344244 246 18341896294290249414", "21521721 280 18337393845782477896", "23419403 2 17828527679446217883", "23559900 14 18127692836950627176", "266924 87 18337955563175172204", "3027735 51 18269284478199537240", "3383291 50 18340483375611589394", "340366 18 18043536221012759868", "345986 75 17203046270675222715", "3493558 16 13047314547401192774", "3729539 64 18409449155424896346", "3737641 26 18339644430399428157", "463206 1 18272644654200576046", "5265222 85 18118977021098487924", "59755656 215 18408321085873766927", "6669772 16 18058151994773360088", "6823239 73 17749392529882779731", "70251023 43 18054796074278809967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58395, 10, -2 }, { 1118, 10, -2 }, { 363, 10, -2 }, { 191, 10, -2 }, { 31, 10, -2 }, { 459, 10, -2 }, { 17, 10, -2 }, { -181, 10, -2 }, { -45, 10, -1 }, { -461, 10, -2 }, { -33, 10, -2 }, { 28, 10, -2 }, { -32, 10, -2 }, { 113, 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 { 1266073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 21, 23, 13, 26, 14, 38, 27, 18, 37, 5, 22, 6, 31, 9, 25, 29, 16, 4, 19, 10, 36, 12, 33, 32, 8, 1, 20, 2, 24, 17, 35, 15, 11, 28, 7, 34, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.43", "13 0.27", "14 -0.33", "15 0.27", "17 0.66", "18 -0.18", "19 0.18", "2 -0.57", "21 0.28", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.56", "30 0.28", "4 -0.56", "46 0.27", "49 0.15", "5 -0.81", "50 0.15", "53 0.15", "54 0.15", "6 0.03", "7 0.27", "8 0.24" } }, { 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 { 92, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "5 6 14 18 20 22 rings", "6 20 22 23 24 26 27 rings", "7 5 7 8 14 15 18 19 rings", "8 5 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }