PC-Compounds ::= { { id { id cid 115210 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 17, 19, 22, 19, 8, 9, 24, 13, 14, 7, 9, 10, 8, 11, 12, 14, 13, 16, 15, 18, 25, 19, 26, 18, 27, 29, 30, 31, 20, 21, 28, 32, 33, 34, 35, 36, 37, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, double, 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 } }, 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 }, conformers { { x { { -18938, 10, -4 }, { 38179, 10, -4 }, { 37868, 10, -4 }, { -15432, 10, -4 }, { 20821, 10, -4 }, { -3774, 10, -4 }, { -17663, 10, -4 }, { -24679, 10, -4 }, { -2723, 10, -4 }, { 7983, 10, -4 }, { -24926, 10, -4 }, { -38606, 10, -4 }, { 19846, 10, -4 }, { 9513, 10, -4 }, { -38857, 10, -4 }, { 842, 10, -3 }, { -20837, 10, -4 }, { -45576, 10, -4 }, { 32647, 10, -4 }, { -13786, 10, -4 }, { -15599, 10, -4 }, { 50826, 10, -4 }, { 55292, 10, -4 }, { -17688, 10, -4 }, { -43848, 10, -4 }, { 10581, 10, -4 }, { -44728, 10, -4 }, { -31487, 10, -4 }, { 127, 10, -3 }, { 17993, 10, -4 }, { 7097, 10, -4 }, { -56406, 10, -4 }, { -3014, 10, -4 }, { -17532, 10, -4 }, { -1537, 10, -3 }, { -5241, 10, -4 }, { -21507, 10, -4 }, { -16274, 10, -4 }, { 49807, 10, -4 }, { 58187, 10, -4 }, { 64948, 10, -4 }, { 56168, 10, -4 }, { 47922, 10, -4 } }, y { { -18245, 10, -4 }, { -2935, 10, -4 }, { 2147, 10, -4 }, { 26806, 10, -4 }, { 21902, 10, -4 }, { 8754, 10, -4 }, { 5332, 10, -4 }, { 16795, 10, -4 }, { 22198, 10, -4 }, { 1698, 10, -4 }, { -6496, 10, -4 }, { 17037, 10, -4 }, { 8862, 10, -4 }, { 28739, 10, -4 }, { -6407, 10, -4 }, { -12704, 10, -4 }, { -29408, 10, -4 }, { 5197, 10, -4 }, { 253, 10, -3 }, { -41532, 10, -4 }, { -25987, 10, -4 }, { -946, 10, -3 }, { -14824, 10, -4 }, { 3626, 10, -3 }, { 26075, 10, -4 }, { 39157, 10, -4 }, { -15307, 10, -4 }, { -31931, 10, -4 }, { -14744, 10, -4 }, { -15632, 10, -4 }, { -19177, 10, -4 }, { 5073, 10, -4 }, { -39854, 10, -4 }, { -43578, 10, -4 }, { -50428, 10, -4 }, { -22631, 10, -4 }, { -18078, 10, -4 }, { -34746, 10, -4 }, { -17704, 10, -4 }, { -2273, 10, -4 }, { -1989, 10, -3 }, { -6704, 10, -4 }, { -21882, 10, -4 } }, z { { -7216, 10, -4 }, { 4856, 10, -4 }, { -17593, 10, -4 }, { 4646, 10, -4 }, { -6, 10, -3 }, { -1331, 10, -4 }, { -964, 10, -4 }, { 2795, 10, -4 }, { 2214, 10, -4 }, { -4337, 10, -4 }, { -349, 10, -3 }, { 4158, 10, -4 }, { -35, 10, -2 }, { 2846, 10, -4 }, { -2164, 10, -4 }, { -8271, 10, -4 }, { 1395, 10, -4 }, { 1604, 10, -4 }, { -639, 10, -3 }, { -4495, 10, -4 }, { 1526, 10, -3 }, { 3301, 10, -4 }, { 16734, 10, -4 }, { 7417, 10, -4 }, { 7081, 10, -4 }, { 5569, 10, -4 }, { -427, 10, -3 }, { 2044, 10, -4 }, { -1625, 10, -3 }, { -12703, 10, -4 }, { 33, 10, -3 }, { 2525, 10, -4 }, { -5434, 10, -4 }, { -14583, 10, -4 }, { 1678, 10, -4 }, { 15372, 10, -4 }, { 2, 10, 0 }, { 21812, 10, -4 }, { -3841, 10, -4 }, { -465, 10, -4 }, { 15909, 10, -4 }, { 24028, 10, -4 }, { 20706, 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 "0001C20A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 709521, 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 { 45857, 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 { "10616163 171 18052827141158386925", "10759866 29 18043262433932336220", "10906281 52 18200051584851067037", "10967382 1 18341338807829990885", "1100329 8 18410853286890553995", "11578080 2 16556214799158162259", "12236239 1 18041285370645030268", "12553582 1 18341061760684961572", "12633257 1 18341623624011513947", "12788726 201 18341625780291364248", "12839892 36 18195799679176582690", "13004483 165 17769368667258030231", "13140716 1 18269837673633038569", "13862211 1 18413105078837069079", "14115302 16 18261969538687301349", "14178342 30 17984146954788953216", "14223421 5 17837495511267787973", "14790565 3 18268452156234687353", "14844126 61 18410004477047499610", "15042514 8 18410015459452603939", "15196674 1 18341897437088802677", "16728300 4 17680130903029383867", "16945 1 18342748403127571405", "17859628 97 18334574599316344979", "17977361 122 18335695014285991938", "1813 80 17387138577083932838", "19591789 44 18124043338223420767", "20028762 73 18059298768665068183", "20600515 1 18343022172869675388", "21267235 1 18341624723839795869", "23184049 29 18195809793418097036", "2334 1 17909554200564470653", "23366157 5 18118121605004718892", "23402539 116 18342729685585963261", "23557571 272 18059864905240986604", "23559900 14 18272663333519384932", "23728640 28 18411418414625100683", "2748010 2 17982736569285994397", "3084891 72 18340488868108921269", "3178227 256 18337688451349600897", "335352 9 18412545392832309973", "3383291 50 18409446990313889587", "43471831 8 18194971729825173223", "4409770 3 17826215307920000468", "5104073 3 18271813470775670993", "5309563 4 17113545272524175011", "5364581 5 18055891412137008464", "5385378 56 17980488854503490769", "559249 180 18042960982883169080", "58807428 26 18125451812692396553", "8809292 202 18338524143893606373", "9709674 26 18126569152845508093", "9953998 17 18269252635823500642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 875, 10, -2 }, { 387, 10, -2 }, { 108, 10, -2 }, { 94, 10, -1 }, { 246, 10, -2 }, { -11, 10, -2 }, { 187, 10, -2 }, { -191, 10, -2 }, { -224, 10, -2 }, { -47, 10, -2 }, { 94, 10, -2 }, { 47, 10, -2 }, { -94, 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 { 970418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 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 "2010.05.05" }, value ivec { 2, 9, 4, 8, 5, 3, 6, 7, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 -0.14", "11 0.08", "12 -0.15", "13 0.4", "14 0.16", "15 -0.15", "16 0.14", "17 0.28", "18 -0.15", "19 0.63", "2 -0.43", "22 0.28", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "32 0.15", "4 0.03", "5 -0.62", "8 -0.15", "9 -0.15" } }, { 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 17 20 21 hydrophobe", "5 4 6 7 8 9 rings", "6 5 6 9 10 13 14 rings", "6 7 8 11 12 15 18 rings" } } }, count { heavy-atom 23, 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 3 } } }