PC-Compounds ::= { { id { id cid 5288574 }, 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 }, element { s, o, o, o, o, o, n, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 8, 9, 12, 35, 15, 36, 15, 18, 18, 9, 10, 22, 10, 13, 14, 11, 19, 15, 20, 12, 18, 21, 16, 17, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 15, bottom 8, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 18, bottom 12, below 21, 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 }, conformers { { x { { -3808, 10, -4 }, { 12315, 10, -4 }, { -34519, 10, -4 }, { -31377, 10, -4 }, { 30559, 10, -4 }, { 26228, 10, -4 }, { -622, 10, -3 }, { -20324, 10, -4 }, { 4098, 10, -4 }, { -16613, 10, -4 }, { 15373, 10, -4 }, { 22017, 10, -4 }, { -27456, 10, -4 }, { -28316, 10, -4 }, { -28127, 10, -4 }, { 28159, 10, -4 }, { 32982, 10, -4 }, { 25029, 10, -4 }, { 7822, 10, -4 }, { -12664, 10, -4 }, { 11288, 10, -4 }, { -1029, 10, -3 }, { -28993, 10, -4 }, { -21818, 10, -4 }, { -37332, 10, -4 }, { -23544, 10, -4 }, { -29678, 10, -4 }, { -38352, 10, -4 }, { 31274, 10, -4 }, { 21005, 10, -4 }, { 37131, 10, -4 }, { 3732, 10, -3 }, { 41071, 10, -4 }, { 28784, 10, -4 }, { 16883, 10, -4 }, { -42112, 10, -4 } }, y { { 19757, 10, -4 }, { -23361, 10, -4 }, { -13391, 10, -4 }, { -17292, 10, -4 }, { 13849, 10, -4 }, { 2045, 10, -3 }, { -6613, 10, -4 }, { 12276, 10, -4 }, { 3811, 10, -4 }, { -2308, 10, -4 }, { 97, 10, -3 }, { -12921, 10, -4 }, { 19091, 10, -4 }, { 14105, 10, -4 }, { -11754, 10, -4 }, { -14163, 10, -4 }, { -15466, 10, -4 }, { 12961, 10, -4 }, { 4691, 10, -4 }, { -3361, 10, -4 }, { 1137, 10, -4 }, { -7313, 10, -4 }, { 29778, 10, -4 }, { 18127, 10, -4 }, { 14651, 10, -4 }, { 9402, 10, -4 }, { 24732, 10, -4 }, { 9803, 10, -4 }, { -24549, 10, -4 }, { -12028, 10, -4 }, { -809, 10, -3 }, { -2546, 10, -3 }, { -8122, 10, -4 }, { -15134, 10, -4 }, { -31901, 10, -4 }, { -19555, 10, -4 } }, z { { 2752, 10, -4 }, { -2294, 10, -4 }, { -13334, 10, -4 }, { 8903, 10, -4 }, { 9721, 10, -4 }, { -11719, 10, -4 }, { 643, 10, -3 }, { 294, 10, -4 }, { 6726, 10, -4 }, { -2965, 10, -4 }, { -3153, 10, -4 }, { -1238, 10, -4 }, { -11385, 10, -4 }, { 13274, 10, -4 }, { -1494, 10, -4 }, { 12769, 10, -4 }, { -11666, 10, -4 }, { -1621, 10, -4 }, { 16982, 10, -4 }, { -13169, 10, -4 }, { -13373, 10, -4 }, { 15761, 10, -4 }, { -9481, 10, -4 }, { -20736, 10, -4 }, { -13056, 10, -4 }, { 21939, 10, -4 }, { 15629, 10, -4 }, { 12331, 10, -4 }, { 14528, 10, -4 }, { 20758, 10, -4 }, { 14165, 10, -4 }, { -10454, 10, -4 }, { -11029, 10, -4 }, { -21784, 10, -4 }, { -1427, 10, -4 }, { -12576, 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 "0050B27E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54472, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6609, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10756046 5 18410016507150077644", "10922523 26 18262519174020525989", "12553582 1 18123193398607956554", "12932764 1 18114188475453689528", "13140716 1 18339924818269384737", "13296908 3 17989203716091349710", "13380535 21 18340219526225255649", "14115302 16 17987519212737989561", "14178342 30 18198614432832676378", "14223421 5 18411138086182520529", "14614273 12 18334849541747843165", "14965852 173 18341055103364183858", "15279308 100 18118400644359854772", "16945 1 18124313800756148352", "18186145 218 18335423426276296424", "20525323 117 18342454876419438937", "20645477 70 18342170090113023399", "21069387 34 16772090441884803373", "21501502 16 18411983554868917769", "21524375 3 18119815965639962548", "2255824 54 18260556610605998186", "22802520 49 18340771446633894049", "23184049 29 18338231566294456384", "2334 1 18411138064707710121", "23419403 2 16544052735733682808", "23552423 10 18408043987436939416", "23557571 272 18272356573157378089", "23559900 14 18127683834709451018", "23598291 2 18341061713292693293", "2748010 2 18411698781278117940", "2871803 45 18338232768885539719", "3082319 5 18411139138507562981", "312423 11 18411428314445252079", "3248919 1 17988072297051227049", "58051976 100 18339085887093183855", "58051976 378 18265331892489355460", "7364860 26 18273216366076671656", "74978 22 18265333915091994961", "7832392 63 18264774267979253164", "9709674 26 18410851062234962919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33995, 10, -2 }, { 616, 10, -2 }, { 257, 10, -2 }, { 124, 10, -2 }, { 16, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -11, 10, -1 }, { 56, 10, -2 }, { -1, 10, -2 }, { 26, 10, -2 }, { 6, 10, -2 }, { 3, 10, -2 }, { -11, 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 { 67885, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2039, 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, 5, 7, 6, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.46", "10 0.33", "11 -0.11", "12 0.28", "15 0.66", "18 0.91", "2 -0.68", "22 0.36", "3 -0.65", "35 0.4", "36 0.5", "4 -0.57", "5 -0.9", "6 -0.9", "7 -0.9", "8 0.23", "9 0.5" } }, { 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 { 5, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 12 16 17 hydrophobe", "3 3 4 15 anion", "3 5 6 18 anion", "3 8 13 14 hydrophobe", "5 1 7 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }