PC-Compound ::= { id { id cid 134975 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 6, 14, 11, 14, 11, 29, 30, 14, 32, 33, 6, 8, 9, 18, 7, 10, 11, 19, 20, 21, 22, 23, 24, 12, 13, 15, 25, 16, 26, 17, 27, 17, 28, 31 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 23571, 10, -4 }, { 21813, 10, -4 }, { 63, 10, -3 }, { 42771, 10, -4 }, { 4341, 10, -4 }, { 10092, 10, -4 }, { 1897, 10, -4 }, { 8193, 10, -4 }, { 8192, 10, -4 }, { -12526, 10, -4 }, { 839, 10, -3 }, { -19478, 10, -4 }, { -1948, 10, -3 }, { 28691, 10, -4 }, { -33381, 10, -4 }, { -33383, 10, -4 }, { -40334, 10, -4 }, { -6598, 10, -4 }, { 5073, 10, -4 }, { 19017, 10, -4 }, { 3347, 10, -4 }, { 5074, 10, -4 }, { 3346, 10, -4 }, { 19016, 10, -4 }, { -1421, 10, -3 }, { -14214, 10, -4 }, { -38793, 10, -4 }, { -38799, 10, -4 }, { 5775, 10, -4 }, { -836, 10, -3 }, { -51159, 10, -4 }, { 47087, 10, -4 }, { 48369, 10, -4 } }, y { { 6306, 10, -4 }, { -17728, 10, -4 }, { -28236, 10, -4 }, { -718, 10, -3 }, { 20719, 10, -4 }, { 6921, 10, -4 }, { -4189, 10, -4 }, { 28668, 10, -4 }, { 28668, 10, -4 }, { -3023, 10, -4 }, { -16375, 10, -4 }, { -2461, 10, -4 }, { -2467, 10, -4 }, { -6149, 10, -4 }, { -1341, 10, -4 }, { -1347, 10, -4 }, { -784, 10, -4 }, { 20545, 10, -4 }, { 2334, 10, -3 }, { 30252, 10, -4 }, { 38491, 10, -4 }, { 23338, 10, -4 }, { 38491, 10, -4 }, { 30253, 10, -4 }, { -2877, 10, -4 }, { -2885, 10, -4 }, { -899, 10, -4 }, { -91, 10, -3 }, { -36962, 10, -4 }, { -28198, 10, -4 }, { 9, 10, -3 }, { -16318, 10, -4 }, { 1235, 10, -4 } }, z { { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -12604, 10, -4 }, { 12605, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -12079, 10, -4 }, { 12082, 10, -4 }, { 1, 10, -4 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -21655, 10, -4 }, { -13214, 10, -4 }, { -1263, 10, -3 }, { 21656, 10, -4 }, { 12632, 10, -4 }, { 13214, 10, -4 }, { -21584, 10, -4 }, { 21588, 10, -4 }, { -21486, 10, -4 }, { 21483, 10, -4 }, { 92, 10, -4 }, { -4652, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -1, 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 "00020F3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 627063, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 17541691707777829373", "10219947 1 18410857650630288418", "104564 63 18196095447540788140", "10465860 250 17749381542844519402", "11680986 33 18124028194279407402", "12236239 1 17703789206714726539", "13132413 78 18271531892266297697", "13134695 92 18343014506152663413", "13140716 1 18194681694477501570", "13965767 371 16696153736870480481", "14181834 199 18270961370338073340", "14993402 34 18272368672138487342", "15852999 172 17476320235057318089", "16945 1 18410856585488734112", "17357779 13 18338224964798165740", "17357990 137 17344657961433357745", "18219364 16 18334010622918175303", "193761 8 17906452486852533382", "200 152 18272363175276628639", "20511035 2 17982171420298391134", "20671657 1 18193563491194608493", "21041028 32 18340780264444891793", "21061003 4 18408888412588623901", "21130352 189 18334010609701068005", "21501502 16 18048885383346101271", "21639500 275 18340197613512900117", "22112679 90 17346887779625527497", "23175994 123 18187370891345779652", "23184049 59 18412825798071629930", "2334 1 17762055836399726854", "23388829 49 18271812276294538745", "23402539 116 18343015554562254350", "23419403 2 15443463659281617202", "23493267 7 17385998412867902856", "23526113 38 17749941164277576315", "23558518 356 17685767330461577634", "2748010 2 18265322924539723076", "3060560 45 18339910580738005407", "3071541 158 18260830422939189844", "3286 77 18335425728916928179", "350125 39 17760657257751588162", "474 4 17914882364908516112", "568465 68 18114764675550284299", "589210 1 17834111222988254814", "63268167 104 18342173405590047873", "6992083 37 17917992758997076543", "7364860 26 18200306761653165033", "74978 22 18199468938219447399", "77492 1 17703790319042625955", "81228 2 17832150419956554104", "84936 182 17772745220058526001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32993, 10, -2 }, { 563, 10, -2 }, { 27, 10, -1 }, { 116, 10, -2 }, { 159, 10, -2 }, { 132, 10, -2 }, { 0, 10, 0 }, { -148, 10, -2 }, { 0, 10, 0 }, { -203, 10, -2 }, { 0, 10, 0 }, { 75, 10, -2 }, { 51, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 707041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.62", "11 0.41", "12 -0.15", "13 -0.15", "14 0.72", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.62", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.9", "30 0.4", "31 0.15", "32 0.4", "33 0.4", "4 -0.9", "5 0.14", "6 0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 3 donor", "1 4 donor", "3 5 8 9 hydrophobe", "4 1 2 4 14 cation", "6 1 2 6 7 11 14 rings", "6 10 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 17 } }