PC-Compounds ::= { { id { id cid 68442379 }, 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 }, element { s, f, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22 }, aid2 { 5, 7, 20, 10, 19, 6, 7, 6, 9, 11, 8, 13, 14, 10, 23, 12, 12, 24, 25, 16, 26, 17, 27, 16, 17, 18, 28, 29, 30, 31, 32, 20, 33, 34, 21, 22, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 20, ltop 2, lbottom 19, right 21, rtop 35, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { 10039, 10, -4 }, { -5997, 10, -3 }, { -3955, 10, -3 }, { 15065, 10, -4 }, { -3407, 10, -4 }, { 1274, 10, -4 }, { 20637, 10, -4 }, { 34851, 10, -4 }, { -17111, 10, -4 }, { -26192, 10, -4 }, { -8115, 10, -4 }, { -21774, 10, -4 }, { 43433, 10, -4 }, { 40004, 10, -4 }, { 62316, 10, -4 }, { 57166, 10, -4 }, { 53735, 10, -4 }, { 77001, 10, -4 }, { -44078, 10, -4 }, { -58119, 10, -4 }, { -68882, 10, -4 }, { -68323, 10, -4 }, { -20222, 10, -4 }, { -4773, 10, -4 }, { -28936, 10, -4 }, { 39653, 10, -4 }, { 33921, 10, -4 }, { 63748, 10, -4 }, { 57643, 10, -4 }, { 80181, 10, -4 }, { 82674, 10, -4 }, { 79633, 10, -4 }, { -43159, 10, -4 }, { -38174, 10, -4 }, { -78742, 10, -4 }, { -71489, 10, -4 }, { -75262, 10, -4 }, { -58494, 10, -4 } }, y { { -118, 10, -2 }, { -79, 10, -4 }, { 3755, 10, -4 }, { 13451, 10, -4 }, { -1097, 10, -4 }, { 12059, 10, -4 }, { 1618, 10, -4 }, { -762, 10, -4 }, { -4125, 10, -4 }, { 6429, 10, -4 }, { 22537, 10, -4 }, { 19594, 10, -4 }, { 954, 10, -3 }, { -13367, 10, -4 }, { -5366, 10, -4 }, { 7239, 10, -4 }, { -15669, 10, -4 }, { -7829, 10, -4 }, { -7831, 10, -4 }, { -5526, 10, -4 }, { -8438, 10, -4 }, { -14332, 10, -4 }, { -14515, 10, -4 }, { 32858, 10, -4 }, { 2772, 10, -3 }, { 19438, 10, -4 }, { -2173, 10, -3 }, { 15338, 10, -4 }, { -25518, 10, -4 }, { -15363, 10, -4 }, { 1292, 10, -4 }, { -1132, 10, -3 }, { -16688, 10, -4 }, { -9613, 10, -4 }, { -6484, 10, -4 }, { -24802, 10, -4 }, { -8917, 10, -4 }, { -13787, 10, -4 } }, z { { 396, 10, -4 }, { -19857, 10, -4 }, { 3886, 10, -4 }, { 1913, 10, -4 }, { 1791, 10, -4 }, { 2485, 10, -4 }, { 823, 10, -4 }, { -24, 10, -4 }, { 2239, 10, -4 }, { 3418, 10, -4 }, { 3676, 10, -4 }, { 413, 10, -3 }, { -3871, 10, -4 }, { 3, 10, -1 }, { -1665, 10, -4 }, { -469, 10, -3 }, { 2181, 10, -4 }, { -2538, 10, -4 }, { -3086, 10, -4 }, { -7603, 10, -4 }, { -155, 10, -4 }, { 13552, 10, -4 }, { 1937, 10, -4 }, { 4238, 10, -4 }, { 5048, 10, -4 }, { -6313, 10, -4 }, { 6305, 10, -4 }, { -7723, 10, -4 }, { 4599, 10, -4 }, { 475, 10, -3 }, { -395, 10, -4 }, { -12571, 10, -4 }, { 3291, 10, -4 }, { -12178, 10, -4 }, { -4283, 10, -4 }, { 13242, 10, -4 }, { 2007, 10, -3 }, { 18285, 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 "0414590B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 572762, 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 { 30518, 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 { "10299344 5 18131074835183792411", "10447042 23 18409724054215878646", "10595046 47 18410296870373959880", "106641 1 17132106962553571434", "11089746 13 13767927940021509695", "11524674 6 15841549687034007135", "11963148 33 18343294881592120343", "12166972 35 18040719185795602756", "12236239 1 18408887309040680060", "12516196 113 18344144804026532352", "12616971 3 12607109721676968136", "12760667 363 18343865520163345155", "13288520 33 18344145891317824717", "13533116 47 18408881807351422850", "13668630 136 18333452027929996238", "13685833 64 18410296930134022659", "13862211 1 18343019995062306239", "13914758 101 16370997465290864020", "14123256 10 18409449189394244422", "14178184 131 18056482975121266287", "14251764 18 18202567285083258360", "14508225 48 18335414669276746149", "15048467 5 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18265891535117966649", "2838139 119 12468354665798425199", "300161 21 10737290160328957160", "3004659 81 18186236242975631392", "3009799 131 17603583027898972429", "312425 54 15410903959362013607", "335352 9 18413386554051130767", "34797466 226 17418099841201616012", "351380 3 18201434796670320343", "4325135 7 18343302556818847358", "465052 167 18343587364531904534", "5104073 3 18272087150165011568", "59682541 35 18343293795955709682", "5969126 39 18412539886658135365", "59755656 215 18410011018097970694", "59755656 520 17168140178535487227", "636775 72 12035737530762780750", "636775 8 18334588953002368646", "7495541 125 17703785934065666040", "999808 66 18113910398846338459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43848, 10, -2 }, { 1988, 10, -2 }, { 175, 10, -2 }, { 9, 10, -1 }, { 361, 10, -2 }, { 58, 10, -2 }, { 18, 10, -2 }, { -947, 10, -2 }, { 229, 10, -2 }, { 13, 10, -2 }, { -31, 10, -2 }, { 142, 10, -2 }, { -1, 10, -1 }, { -1, 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 { 938474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2479, 10, -1 } } } } }, 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 { 6, 29, 54, 37, 50, 46, 38, 19, 9, 4, 27, 12, 34, 42, 22, 18, 14, 49, 23, 40, 11, 43, 17, 31, 32, 36, 26, 51, 25, 44, 30, 13, 28, 33, 1, 7, 48, 20, 21, 5, 15, 39, 2, 3, 47, 53, 16, 41, 24, 45, 10, 52, 8, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.14", "19 0.42", "2 -0.15", "20 0.01", "21 -0.29", "22 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "35 0.15", "4 -0.57", "5 0.04", "6 0.23", "7 0.33", "8 0.05", "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 { "6", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 1 4 5 6 7 rings", "6 5 6 9 10 11 12 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }