PC-Compounds ::= { { id { id cid 85154 }, 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 }, element { o, o, o, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16 }, aid2 { 9, 11, 17, 37, 17, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 32, 12, 13, 15, 33, 16, 34, 15, 16, 17, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 34, 35, 36, 37 }, conformers { { x { { -644, 10, -4 }, { -55199, 10, -4 }, { -61574, 10, -4 }, { 47192, 10, -4 }, { 34025, 10, -4 }, { 58959, 10, -4 }, { 22698, 10, -4 }, { 72263, 10, -4 }, { 9458, 10, -4 }, { 83727, 10, -4 }, { -13414, 10, -4 }, { -22253, 10, -4 }, { -17393, 10, -4 }, { -39322, 10, -4 }, { -35252, 10, -4 }, { -30393, 10, -4 }, { -52876, 10, -4 }, { 45952, 10, -4 }, { 49594, 10, -4 }, { 31476, 10, -4 }, { 35249, 10, -4 }, { 59893, 10, -4 }, { 56775, 10, -4 }, { 25091, 10, -4 }, { 21617, 10, -4 }, { 71625, 10, -4 }, { 74358, 10, -4 }, { 7292, 10, -4 }, { 10229, 10, -4 }, { 82071, 10, -4 }, { 93141, 10, -4 }, { 8482, 10, -3 }, { -1912, 10, -3 }, { -10845, 10, -4 }, { -42055, 10, -4 }, { -33167, 10, -4 }, { -64365, 10, -4 } }, y { { -11352, 10, -4 }, { 18501, 10, -4 }, { -877, 10, -4 }, { -3678, 10, -4 }, { 2628, 10, -4 }, { 6122, 10, -4 }, { -7629, 10, -4 }, { -35, 10, -3 }, { -1365, 10, -4 }, { 9614, 10, -4 }, { -7149, 10, -4 }, { -15703, 10, -4 }, { 5615, 10, -4 }, { 136, 10, -3 }, { -11433, 10, -4 }, { 9884, 10, -4 }, { 5813, 10, -4 }, { -7778, 10, -4 }, { -1213, 10, -3 }, { 10956, 10, -4 }, { 6794, 10, -4 }, { 10535, 10, -4 }, { 14369, 10, -4 }, { -15916, 10, -4 }, { -12116, 10, -4 }, { -4319, 10, -4 }, { -8803, 10, -4 }, { 6811, 10, -4 }, { 2653, 10, -4 }, { 18076, 10, -4 }, { 4803, 10, -4 }, { 13488, 10, -4 }, { -25674, 10, -4 }, { 12444, 10, -4 }, { -18226, 10, -4 }, { 19897, 10, -4 }, { 21405, 10, -4 } }, z { { 6727, 10, -4 }, { 172, 10, -4 }, { -9853, 10, -4 }, { -1722, 10, -4 }, { 2861, 10, -4 }, { -1724, 10, -4 }, { 2896, 10, -4 }, { -5594, 10, -4 }, { 704, 10, -3 }, { -4748, 10, -4 }, { 4051, 10, -4 }, { -2425, 10, -4 }, { 7853, 10, -4 }, { -1355, 10, -4 }, { -5138, 10, -4 }, { 5141, 10, -4 }, { -418, 10, -3 }, { -11822, 10, -4 }, { 485, 10, -3 }, { -3803, 10, -4 }, { 12931, 10, -4 }, { 8279, 10, -4 }, { -8622, 10, -4 }, { 9677, 10, -4 }, { -706, 10, -3 }, { -1579, 10, -3 }, { 1062, 10, -4 }, { 4, 10, -3 }, { 1721, 10, -3 }, { -11492, 10, -4 }, { -7579, 10, -4 }, { 5432, 10, -4 }, { -5385, 10, -4 }, { 13178, 10, -4 }, { -10208, 10, -4 }, { 8315, 10, -4 }, { -1774, 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 "00014CA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 360008, 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 { 35578, 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 { "10 15 12612759025642953814", "10066227 49 17345763980448563654", "10299344 5 10159699106241377872", "106641 1 16008755714810479497", "10730089 173 18410293592554374636", "10968037 39 18131351912266790839", "11315181 36 17632301202644144856", "11719270 70 17703790281116505950", "12091667 2 18334860545026826594", "12236239 1 18259981552622902523", "12714333 28 18334295370918337474", "13288520 33 11671781568075206819", "13533116 47 16878212088385486024", "13668630 136 14764349345035208524", "13964095 4 18272653441776814708", "14123256 10 17775286067107599718", "1420 363 10952051156880949784", "14251752 14 18341611499788387706", "14251764 18 8718822090299068066", "14251764 46 17385723603875542899", "14729087 3 18113615694958613052", "14849402 71 8141782990849289966", "15048467 5 18040997345642492644", "15183329 4 18272091574524482250", "15242439 84 17846777421009956386", "15348495 7 13407089140898734668", "15690457 1 10375864165012732389", "15716309 27 9727633904261590872", "17834072 8 18202845461461749584", "17834076 25 17894630361916121426", "18335252 98 18261117391791372275", "200 152 14836122152518475747", "20281389 69 17530679910310763340", "20526848 3 17968099716094391484", "20621476 8 17822009792782774518", "20735858 18 11674879982930669649", "20767249 213 17821729433447709632", "21150785 3 18341893008507723382", "21267235 1 18201717401603244331", "22224240 67 13551192208249833792", "2297311 6 17203609285432974505", "23035841 295 11096164141396061260", "23198884 109 18202566159253226528", "23402539 116 18412541033113209774", "23559900 14 17917984027449915936", "246663 6 14836123282010225461", "300161 21 18261110781925945514", "33532 11 11095896947819106556", "351380 3 11743839149402267132", "3545911 37 18413388739287586026", "59682541 35 10881693416304217940", "59755656 520 17168141256271325434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33224, 10, -2 }, { 2042, 10, -2 }, { 131, 10, -2 }, { 84, 10, -2 }, { 34, 10, 0 }, { 3, 10, -2 }, { 1, 10, -2 }, { 717, 10, -2 }, { -668, 10, -2 }, { -132, 10, -2 }, { -1, 10, -2 }, { -22, 10, -2 }, { -1, 10, -2 }, { -39, 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 { 66325, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1975, 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 "2012.02.08" }, value ivec { 1, 111, 85, 71, 120, 35, 104, 32, 13, 37, 9, 45, 47, 93, 16, 121, 119, 30, 116, 22, 75, 31, 24, 99, 19, 110, 88, 11, 63, 92, 14, 17, 56, 94, 38, 55, 98, 3, 69, 108, 44, 8, 36, 60, 2, 43, 72, 6, 39, 15, 73, 77, 21, 42, 83, 58, 62, 52, 67, 68, 118, 34, 102, 115, 90, 50, 48, 28, 49, 61, 76, 80, 106, 107, 20, 79, 40, 41, 113, 26, 59, 5, 54, 25, 101, 81, 86, 70, 96, 18, 29, 117, 57, 89, 114, 78, 23, 82, 122, 53, 4, 97, 7, 105, 103, 64, 91, 112, 27, 10, 12, 84, 109, 51, 65, 33, 95, 74, 66, 87, 46, 100 } } } } }, 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", "1 -0.36", "11 0.08", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 0.63", "2 -0.65", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "9 0.28" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "5 4 5 6 7 8 hydrophobe", "6 11 12 13 14 15 16 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 1 } } }