PC-Compounds ::= { { id { id cid 44303783 }, 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, 63, 64, 65, 66, 67 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 9, 23, 12, 29, 21, 55, 27, 62, 10, 18, 20, 7, 8, 10, 15, 9, 13, 14, 11, 16, 33, 12, 34, 17, 35, 12, 21, 36, 19, 18, 37, 38, 22, 23, 19, 39, 20, 40, 41, 22, 42, 43, 44, 45, 46, 47, 48, 24, 25, 26, 27, 30, 49, 50, 51, 52, 53, 28, 54, 28, 56, 57, 58, 59, 31, 60, 61, 32, 63, 64, 65, 66, 67 }, 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, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 11, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 6, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 11, bottom 24, below 25, parity clockwise, 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, 63, 64, 65, 66, 67 }, conformers { { x { { 9821, 10, -4 }, { -18608, 10, -4 }, { -21619, 10, -4 }, { 30874, 10, -4 }, { 18, 10, -1 }, { 7271, 10, -4 }, { 12296, 10, -4 }, { -6087, 10, -4 }, { 2369, 10, -4 }, { 18373, 10, -4 }, { -17043, 10, -4 }, { -9606, 10, -4 }, { 16035, 10, -4 }, { 24011, 10, -4 }, { 4127, 10, -4 }, { -7357, 10, -4 }, { 32736, 10, -4 }, { 21616, 10, -4 }, { -397, 10, -3 }, { 5027, 10, -4 }, { -28083, 10, -4 }, { 34191, 10, -4 }, { 223, 10, -2 }, { -38131, 10, -4 }, { -34886, 10, -4 }, { 44306, 10, -4 }, { 32114, 10, -4 }, { 43352, 10, -4 }, { -20534, 10, -4 }, { -48341, 10, -4 }, { -57313, 10, -4 }, { -67241, 10, -4 }, { -5305, 10, -4 }, { -1231, 10, -4 }, { 1614, 10, -3 }, { -2191, 10, -3 }, { 7324, 10, -4 }, { 2339, 10, -3 }, { 8601, 10, -4 }, { -7496, 10, -4 }, { -16063, 10, -4 }, { 34692, 10, -4 }, { 40557, 10, -4 }, { 32566, 10, -4 }, { 19347, 10, -4 }, { -6745, 10, -4 }, { 2584, 10, -4 }, { 6509, 10, -4 }, { -44101, 10, -4 }, { -33691, 10, -4 }, { -45179, 10, -4 }, { -30515, 10, -4 }, { -35612, 10, -4 }, { 52698, 10, -4 }, { -28366, 10, -4 }, { 51292, 10, -4 }, { -29418, 10, -4 }, { -12296, 10, -4 }, { -22565, 10, -4 }, { -54655, 10, -4 }, { -4319, 10, -3 }, { 38753, 10, -4 }, { -51178, 10, -4 }, { -62788, 10, -4 }, { -73753, 10, -4 }, { -73552, 10, -4 }, { -62058, 10, -4 } }, y { { -22529, 10, -4 }, { -19121, 10, -4 }, { 1114, 10, -3 }, { -40786, 10, -4 }, { 30869, 10, -4 }, { 11299, 10, -4 }, { 1801, 10, -4 }, { 16561, 10, -4 }, { -10009, 10, -4 }, { 21805, 10, -4 }, { 5592, 10, -4 }, { -8242, 10, -4 }, { 9406, 10, -4 }, { -5259, 10, -4 }, { 3645, 10, -4 }, { 31247, 10, -4 }, { 15517, 10, -4 }, { 23744, 10, -4 }, { -6945, 10, -4 }, { 38229, 10, -4 }, { 9051, 10, -4 }, { 848, 10, -4 }, { -18892, 10, -4 }, { -25, 10, -2 }, { 22171, 10, -4 }, { -7478, 10, -4 }, { -27306, 10, -4 }, { -21458, 10, -4 }, { -23463, 10, -4 }, { -4211, 10, -4 }, { -16355, 10, -4 }, { -18372, 10, -4 }, { 17151, 10, -4 }, { -10075, 10, -4 }, { 2785, 10, -3 }, { 4812, 10, -4 }, { 1021, 10, -3 }, { 3696, 10, -4 }, { 6238, 10, -4 }, { 33098, 10, -4 }, { 35908, 10, -4 }, { 16493, 10, -4 }, { 21316, 10, -4 }, { 22959, 10, -4 }, { 29981, 10, -4 }, { -13465, 10, -4 }, { 40896, 10, -4 }, { 47794, 10, -4 }, { 102, 10, -4 }, { -11882, 10, -4 }, { 22324, 10, -4 }, { 30925, 10, -4 }, { 2355, 10, -3 }, { -3373, 10, -4 }, { 1398, 10, -3 }, { -27757, 10, -4 }, { -29868, 10, -4 }, { -29766, 10, -4 }, { -15276, 10, -4 }, { 4695, 10, -4 }, { -5453, 10, -4 }, { -44884, 10, -4 }, { -25382, 10, -4 }, { -15067, 10, -4 }, { -9643, 10, -4 }, { -27088, 10, -4 }, { -20032, 10, -4 } }, z { { -7839, 10, -4 }, { -16, 10, -3 }, { 20575, 10, -4 }, { 675, 10, -4 }, { -6134, 10, -4 }, { 3047, 10, -4 }, { -7953, 10, -4 }, { -3208, 10, -4 }, { -9703, 10, -4 }, { 5433, 10, -4 }, { -2066, 10, -4 }, { 601, 10, -4 }, { -20956, 10, -4 }, { -2516, 10, -4 }, { 15982, 10, -4 }, { 64, 10, -4 }, { 8029, 10, -4 }, { -18593, 10, -4 }, { 14532, 10, -4 }, { -6537, 10, -4 }, { 795, 10, -3 }, { 4574, 10, -4 }, { -3327, 10, -4 }, { 978, 10, -3 }, { 4001, 10, -4 }, { 9298, 10, -4 }, { 1404, 10, -4 }, { 7489, 10, -4 }, { -13583, 10, -4 }, { -1503, 10, -4 }, { 991, 10, -4 }, { -10348, 10, -4 }, { -14116, 10, -4 }, { -20052, 10, -4 }, { 14342, 10, -4 }, { -11888, 10, -4 }, { -27573, 10, -4 }, { -2679, 10, -3 }, { 25496, 10, -4 }, { 10855, 10, -4 }, { -4589, 10, -4 }, { 18798, 10, -4 }, { 2991, 10, -4 }, { -18735, 10, -4 }, { -27333, 10, -4 }, { 22706, 10, -4 }, { -169, 10, -2 }, { -1367, 10, -4 }, { 18681, 10, -4 }, { 13097, 10, -4 }, { 7818, 10, -4 }, { 8849, 10, -4 }, { -6831, 10, -4 }, { 14844, 10, -4 }, { 26976, 10, -4 }, { 11449, 10, -4 }, { -13588, 10, -4 }, { -17028, 10, -4 }, { -20538, 10, -4 }, { -2404, 10, -4 }, { -11079, 10, -4 }, { 4642, 10, -4 }, { 2013, 10, -4 }, { 10399, 10, -4 }, { -1146, 10, -3 }, { -8354, 10, -4 }, { -19846, 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 "02A405A700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1849072, 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 { 69116, 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 { "10190108 129 17252895126325038675", "10675989 125 16469503077169850671", "10863032 1 18272643584811306112", "10930396 42 17897135054311223272", "11578080 2 17126438884985296432", "12403259 226 18196369226062282842", "12403260 363 18411138039518343441", "12422481 6 17692270546555610681", "12623949 98 17845942810123080390", "13004483 165 18265318526525379962", "13009979 54 18059024886535681441", "13140716 1 18268993249056536024", "14790565 3 18120382205623222452", "16945 1 18340761529981785924", "17349148 13 18273497883818341467", "17492 89 18341332197870599555", "1813 80 17822291237151343118", "18393751 57 18194657450500348842", "20028762 73 18131628998115032167", "20691752 17 17313393287761744937", "22149856 69 18195822971591688947", "23419403 2 18042667460739822180", "23559900 14 18335702805594095979", "2748010 2 17763191237048762412", "350125 39 18413670218949433101", "439807 62 18127120009126683487", "460360 51 18262817206639332569", "46194498 28 17676481796009287095", "57527293 21 17900828150454352224", "57527573 199 15251826960267377075", "70251023 43 18260549987929932459", "9981440 41 17471009649614132689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63009, 10, -2 }, { 896, 10, -2 }, { 403, 10, -2 }, { 145, 10, -2 }, { 131, 10, -1 }, { 54, 10, -2 }, { 13, 10, -2 }, { -663, 10, -2 }, { -34, 10, -2 }, { -226, 10, -2 }, { 82, 10, -2 }, { -9, 10, -2 }, { 31, 10, -2 }, { -139, 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 { 1428294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3226, 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 "2010.07.16" }, value ivec { 3, 4, 2, 1, 5 } } } } }, 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 -0.36", "10 0.27", "12 0.42", "14 -0.14", "15 -0.29", "17 0.14", "18 0.27", "19 -0.29", "2 -0.56", "20 0.27", "21 0.28", "22 -0.14", "23 0.08", "26 -0.15", "27 0.08", "28 -0.15", "29 0.28", "3 -0.68", "39 0.15", "4 -0.53", "46 0.15", "5 -0.81", "54 0.15", "55 0.4", "56 0.15", "6 0.14", "62 0.45", "7 0.14", "9 0.28" } }, { 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 { 64, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 32 hydrophobe", "1 4 donor", "1 5 cation", "5 1 7 9 14 23 rings", "6 14 22 23 26 27 28 rings", "6 5 6 7 10 13 18 rings", "6 5 6 8 10 16 20 rings", "6 6 7 10 14 17 22 rings", "8 6 7 8 9 11 12 15 19 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }