PC-Compounds ::= { { id { id cid 92776 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 2, 3, 5, 16, 4, 6, 17, 7, 18, 19, 8, 20, 21, 22, 23, 24, 10, 25, 11, 26, 27, 9, 28, 10, 12, 29, 13, 30, 31, 32, 33, 14, 15, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 1, above 2, top 5, bottom 3, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 6, below 17, 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 }, conformers { { x { { -3351, 10, -4 }, { 5691, 10, -4 }, { -1174, 10, -3 }, { 14223, 10, -4 }, { 5168, 10, -4 }, { 13918, 10, -4 }, { -21559, 10, -4 }, { 27524, 10, -4 }, { 33249, 10, -4 }, { 26609, 10, -4 }, { -31306, 10, -4 }, { 46605, 10, -4 }, { -33817, 10, -4 }, { -44022, 10, -4 }, { -27192, 10, -4 }, { -10118, 10, -4 }, { -64, 10, -3 }, { -5383, 10, -4 }, { -1758, 10, -3 }, { 16309, 10, -4 }, { 858, 10, -3 }, { 12044, 10, -4 }, { -1385, 10, -4 }, { 10948, 10, -4 }, { 9209, 10, -4 }, { -15996, 10, -4 }, { -27337, 10, -4 }, { 32609, 10, -4 }, { 3208, 10, -3 }, { -36986, 10, -4 }, { 45726, 10, -4 }, { 53707, 10, -4 }, { 50887, 10, -4 }, { -48627, 10, -4 }, { -52037, 10, -4 }, { -3933, 10, -3 }, { -34751, 10, -4 }, { -20242, 10, -4 }, { -21587, 10, -4 } }, y { { -13277, 10, -4 }, { -1794, 10, -4 }, { -1903, 10, -3 }, { -6163, 10, -4 }, { -24385, 10, -4 }, { 3477, 10, -4 }, { -9197, 10, -4 }, { 758, 10, -4 }, { 714, 10, -3 }, { 752, 10, -3 }, { -334, 10, -3 }, { 13852, 10, -4 }, { 9638, 10, -4 }, { 13482, 10, -4 }, { 2132, 10, -3 }, { -9653, 10, -4 }, { 6595, 10, -4 }, { -23375, 10, -4 }, { -2748, 10, -3 }, { -16893, 10, -4 }, { -3953, 10, -4 }, { -29117, 10, -4 }, { -32353, 10, -4 }, { -2095, 10, -3 }, { 4462, 10, -4 }, { -155, 10, -3 }, { -1465, 10, -3 }, { 231, 10, -4 }, { 11455, 10, -4 }, { -10793, 10, -4 }, { 24518, 10, -4 }, { 934, 10, -3 }, { 13007, 10, -4 }, { 4765, 10, -4 }, { 19388, 10, -4 }, { 19471, 10, -4 }, { 27815, 10, -4 }, { 18482, 10, -4 }, { 27192, 10, -4 } }, z { { -5832, 10, -4 }, { -132, 10, -3 }, { 5756, 10, -4 }, { 10822, 10, -4 }, { -12041, 10, -4 }, { -12818, 10, -4 }, { 12283, 10, -4 }, { 11918, 10, -4 }, { 1568, 10, -4 }, { -11308, 10, -4 }, { 245, 10, -3 }, { 2532, 10, -4 }, { -115, 10, -4 }, { -10506, 10, -4 }, { 6614, 10, -4 }, { -13681, 10, -4 }, { 1846, 10, -4 }, { 13557, 10, -4 }, { 1834, 10, -4 }, { 11091, 10, -4 }, { 19974, 10, -4 }, { -4986, 10, -4 }, { -15771, 10, -4 }, { -20674, 10, -4 }, { -22564, 10, -4 }, { 1774, 10, -3 }, { 19851, 10, -4 }, { 21505, 10, -4 }, { -19818, 10, -4 }, { -3113, 10, -4 }, { 202, 10, -4 }, { -4481, 10, -4 }, { 12578, 10, -4 }, { -15275, 10, -4 }, { -5948, 10, -4 }, { -18381, 10, -4 }, { 11156, 10, -4 }, { 14535, 10, -4 }, { -736, 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 "00016A6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 241827, 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 { 20299, 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 { "10498660 4 18343018895899156393", "11471102 22 15068617223258699626", "11543360 7 13254802351849664610", "11615756 56 18202562899484189217", "11725454 13 16341979201655331658", "12077114 3 18410012173369638033", "12138202 97 17274261780856991806", "12251169 10 17312822701461823335", "12400797 292 12319442325174365418", "124424 183 17275112764629250962", "12500047 106 18130222783030124198", "12633257 1 15574711421691549832", "13764800 53 18337405889160309257", "14123255 352 18410007749580119268", "14251764 30 11383541373824169869", "14957384 54 18336816602335975576", "15061688 2 18410568470745823997", "15209294 21 18040709325104318824", "15276787 5 15140965019879031221", "15775835 57 18113056030264828473", "15852999 172 18411704257636103755", "17834072 32 18408886239420172269", "18186145 218 17560258980136043454", "18915474 69 11455883685032168465", "18981168 100 18047787860583238427", "19766037 51 11887658590425314677", "20112054 60 18342184392163967817", "20233049 118 18411417328119512200", "20645477 56 17914905459464247714", "21524375 3 18410289194739738247", "21713013 43 14476663214323350701", "21947302 44 18267590104826629847", "23402539 116 18272642493530780557", "23402655 69 14692028941373425578", "23419403 2 17049047405395940650", "23557571 272 18271812379890776971", "23559900 14 17417545713226701588", "305870 269 18410293588249007230", "328317 168 18271799125579510005", "633830 44 16987462891371475226", "81228 2 17340123755416030759", "83771 10 9439396947903509539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 769, 10, -2 }, { 216, 10, -2 }, { 134, 10, -2 }, { 19, 10, -2 }, { 55, 10, -2 }, { -9, 10, -2 }, { -568, 10, -2 }, { 6, 10, -2 }, { 97, 10, -2 }, { -25, 10, -2 }, { -16, 10, -2 }, { 17, 10, -2 }, { 41, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 606467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1843, 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 "2012.02.08" }, value ivec { 1, 6, 32, 21, 55, 33, 46, 39, 52, 47, 35, 45, 22, 13, 48, 42, 44, 30, 50, 38, 51, 14, 10, 9, 40, 23, 18, 29, 54, 49, 26, 36, 5, 34, 37, 41, 8, 53, 31, 20, 28, 25, 27, 4, 17, 3, 12, 15, 16, 7, 19, 43, 24, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "10 -0.15", "11 -0.29", "12 0.14", "13 -0.28", "14 0.14", "15 0.14", "2 0.14", "25 0.15", "28 0.15", "29 0.15", "30 0.15", "4 0.14", "6 -0.29", "7 0.14", "8 -0.29", "9 -0.14" } }, { 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 { 44, 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 { "4", "1 5 hydrophobe", "3 13 14 15 hydrophobe", "4 1 3 7 11 hydrophobe", "6 2 4 6 8 9 10 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }