PC-Compounds ::= { { id { id cid 70192761 }, 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 { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 16, 11, 21, 12, 22, 8, 13, 13, 15, 26, 13, 14, 8, 9, 14, 10, 11, 23, 12, 24, 12, 25, 16, 17, 18, 19, 27, 20, 28, 20, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 50964, 10, -4 }, { -518, 10, -2 }, { -37856, 10, -4 }, { 3429, 10, -4 }, { 23727, 10, -4 }, { 3856, 10, -4 }, { -17177, 10, -4 }, { -1, 10, 0 }, { -31215, 10, -4 }, { -17249, 10, -4 }, { -38207, 10, -4 }, { -31211, 10, -4 }, { 9625, 10, -4 }, { -959, 10, -3 }, { 33057, 10, -4 }, { 45868, 10, -4 }, { 29274, 10, -4 }, { 54897, 10, -4 }, { 38303, 10, -4 }, { 51114, 10, -4 }, { -58163, 10, -4 }, { -41647, 10, -4 }, { -3606, 10, -3 }, { -11936, 10, -4 }, { -14246, 10, -4 }, { 27855, 10, -4 }, { 19631, 10, -4 }, { 64922, 10, -4 }, { 35404, 10, -4 }, { 58153, 10, -4 }, { -56331, 10, -4 }, { -55436, 10, -4 }, { -68953, 10, -4 }, { -46897, 10, -4 }, { -48388, 10, -4 }, { -32797, 10, -4 } }, y { { 19221, 10, -4 }, { 1039, 10, -4 }, { -22766, 10, -4 }, { 217, 10, -4 }, { 11613, 10, -4 }, { 23971, 10, -4 }, { 12442, 10, -4 }, { 484, 10, -4 }, { 12602, 10, -4 }, { -11176, 10, -4 }, { 802, 10, -4 }, { -11097, 10, -4 }, { 11972, 10, -4 }, { 23881, 10, -4 }, { 1159, 10, -4 }, { 3453, 10, -4 }, { -11704, 10, -4 }, { -7114, 10, -4 }, { -22272, 10, -4 }, { -19978, 10, -4 }, { 1368, 10, -3 }, { -30431, 10, -4 }, { 22218, 10, -4 }, { -20589, 10, -4 }, { 33592, 10, -4 }, { 20886, 10, -4 }, { -13919, 10, -4 }, { -5496, 10, -4 }, { -32268, 10, -4 }, { -28203, 10, -4 }, { 17715, 10, -4 }, { 20747, 10, -4 }, { 12, 10, -1 }, { -39374, 10, -4 }, { -2469, 10, -3 }, { -33535, 10, -4 } }, z { { -8037, 10, -4 }, { -2423, 10, -4 }, { -5757, 10, -4 }, { 2, 10, -2 }, { 3154, 10, -4 }, { 4237, 10, -4 }, { 1234, 10, -4 }, { -427, 10, -4 }, { 559, 10, -4 }, { -276, 10, -3 }, { -1782, 10, -4 }, { -3445, 10, -4 }, { 2498, 10, -4 }, { 3548, 10, -4 }, { 1858, 10, -4 }, { -3157, 10, -4 }, { 5706, 10, -4 }, { -4323, 10, -4 }, { 4539, 10, -4 }, { -476, 10, -4 }, { -604, 10, -4 }, { 5657, 10, -4 }, { 1941, 10, -4 }, { -4093, 10, -4 }, { 4956, 10, -4 }, { 349, 10, -3 }, { 10149, 10, -4 }, { -8206, 10, -4 }, { 7646, 10, -4 }, { -1357, 10, -4 }, { 9413, 10, -4 }, { -8517, 10, -4 }, { -1426, 10, -4 }, { 2189, 10, -4 }, { 12092, 10, -4 }, { 11302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F0E7900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 930854, 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 { 40632, 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 18341613668594300686", "10622 236 16767587173751696255", "10906281 52 18130520626195752181", "11045515 52 18113898243197652404", "11796584 16 18272092690609584222", "12107183 9 17689998934315835760", "12236239 1 18259706683348032509", "12555020 224 18339911659375865055", "12788726 201 17917156000367732184", "13167823 11 18410573981268219942", "13862211 1 18272082778183501173", "14251764 18 18273218604108067289", "14790565 3 18122346779298196329", "15042514 8 18410295831155034283", "15183329 4 18338794525117608021", "15196674 1 18411136961091207406", "15242433 33 18409448085344919796", "15352361 1 18412260644747459034", "15537594 2 18339935895058807394", "16993438 75 17751654366708846594", "17492 89 18195523920949269779", "17834072 33 18407761439261756268", "17857418 61 18412258407354243570", "1813 80 17530963583482645772", "18681886 176 18412823595760995226", "19141452 34 18342174458199816359", "19489759 90 15554446267535552419", "20281475 54 18412261740111812672", "20403669 9 18201158758832043278", "20645477 70 18411139096254241766", "21267235 1 18411987922771523466", "221490 88 18337392771850158753", "2215653 11 18272080578944045877", "22950370 63 18411421734396904267", "23402539 116 18059847334355893757", "23522609 53 18128283175441360377", "23557571 272 17988084370468157100", "23559900 14 18341322370721442184", "239999 70 18201723964418540636", "2871803 45 18335138662029824850", "3004659 81 18334857182779284806", "335352 9 18412823561084999333", "4073 2 18114748238974108618", "4214541 1 18339079285564945412", "465052 167 18202284701662191638", "4921388 177 16588034545021890915", "5104073 3 18343018912804440530", "559249 180 18193552272718509978", "59755656 215 18268994193717388695", "67856867 119 18335415782242383576", "7226269 152 17632017438835578865", "9709674 26 18335991883095586402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42794, 10, -2 }, { 1346, 10, -2 }, { 291, 10, -2 }, { 73, 10, -2 }, { 241, 10, -2 }, { 94, 10, -2 }, { 1, 10, -2 }, { 32, 10, -1 }, { 178, 10, -2 }, { -73, 10, -2 }, { -28, 10, -2 }, { 17, 10, -2 }, { 2, 10, -2 }, { -54, 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 { 925859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 236, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 29, 47, 57, 54, 3, 37, 60, 16, 66, 52, 43, 15, 62, 65, 28, 68, 53, 48, 18, 10, 50, 4, 56, 14, 7, 34, 23, 63, 19, 1, 12, 21, 27, 64, 26, 67, 6, 38, 49, 22, 51, 69, 9, 17, 61, 13, 40, 32, 25, 33, 11, 30, 42, 59, 41, 35, 24, 5, 45, 8, 36, 44, 46, 20, 58, 31, 55, 39 } } } } }, 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 -0.18", "10 -0.15", "11 0.08", "12 0.08", "13 0.72", "14 0.16", "15 0.1", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.62", "5 -0.6", "6 -0.62", "8 0.31", "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 { 4, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "4 4 5 6 13 cation", "6 15 16 17 18 19 20 rings", "6 4 6 7 8 13 14 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 4 } } }