PC-Compounds ::= { { id { id cid 69892475 }, 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, 44 }, element { o, o, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 22, 22, 22 }, aid2 { 12, 14, 15, 22, 7, 11, 13, 17, 21, 20, 21, 20, 43, 44, 8, 12, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 36, 15, 16, 19, 17, 37, 18, 19, 20, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, 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, double, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 23, parity any, 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, 40, 41, 42, 43, 44 }, conformers { { x { { -9888, 10, -4 }, { 4737, 10, -4 }, { -41965, 10, -4 }, { 28684, 10, -4 }, { 49567, 10, -4 }, { 51407, 10, -4 }, { -32342, 10, -4 }, { -31703, 10, -4 }, { -45438, 10, -4 }, { -5529, 10, -3 }, { -55393, 10, -4 }, { -18142, 10, -4 }, { -42881, 10, -4 }, { 3363, 10, -4 }, { 10608, 10, -4 }, { 9528, 10, -4 }, { 22923, 10, -4 }, { 30135, 10, -4 }, { 24008, 10, -4 }, { 43488, 10, -4 }, { 4169, 10, -3 }, { 12904, 10, -4 }, { -3566, 10, -3 }, { -27491, 10, -4 }, { -25096, 10, -4 }, { -44785, 10, -4 }, { -48995, 10, -4 }, { -65343, 10, -4 }, { -52592, 10, -4 }, { -62252, 10, -4 }, { -5944, 10, -3 }, { -14751, 10, -4 }, { -17945, 10, -4 }, { -33624, 10, -4 }, { -50677, 10, -4 }, { -45194, 10, -4 }, { 4114, 10, -4 }, { 29979, 10, -4 }, { 46271, 10, -4 }, { 66, 10, -2 }, { 16372, 10, -4 }, { 21128, 10, -4 }, { 61124, 10, -4 }, { 47133, 10, -4 } }, y { { -2749, 10, -4 }, { -26146, 10, -4 }, { 12819, 10, -4 }, { 23217, 10, -4 }, { 12594, 10, -4 }, { -10859, 10, -4 }, { 2372, 10, -4 }, { -8864, 10, -4 }, { -14827, 10, -4 }, { -3824, 10, -4 }, { 7139, 10, -4 }, { 7859, 10, -4 }, { 23817, 10, -4 }, { -2266, 10, -4 }, { -13981, 10, -4 }, { 10154, 10, -4 }, { 11182, 10, -4 }, { -721, 10, -4 }, { -13247, 10, -4 }, { 71, 10, -3 }, { 23269, 10, -4 }, { -37647, 10, -4 }, { -2131, 10, -4 }, { -4984, 10, -4 }, { -16957, 10, -4 }, { -22123, 10, -4 }, { -20202, 10, -4 }, { -8057, 10, -4 }, { 486, 10, -4 }, { 15002, 10, -4 }, { 3132, 10, -4 }, { 12209, 10, -4 }, { 15561, 10, -4 }, { 29641, 10, -4 }, { 30934, 10, -4 }, { 20258, 10, -4 }, { 19429, 10, -4 }, { -22161, 10, -4 }, { 32995, 10, -4 }, { -46429, 10, -4 }, { -38268, 10, -4 }, { -38169, 10, -4 }, { -9137, 10, -4 }, { -18895, 10, -4 } }, z { { -10046, 10, -4 }, { -6224, 10, -4 }, { 5, 10, -2 }, { 699, 10, -4 }, { 6333, 10, -4 }, { 6649, 10, -4 }, { -3698, 10, -4 }, { 6846, 10, -4 }, { 9644, 10, -4 }, { 13264, 10, -4 }, { 2636, 10, -4 }, { -5697, 10, -4 }, { -9149, 10, -4 }, { -6425, 10, -4 }, { -4532, 10, -4 }, { -4644, 10, -4 }, { -97, 10, -3 }, { 913, 10, -4 }, { -859, 10, -4 }, { 4579, 10, -4 }, { 4258, 10, -4 }, { -4078, 10, -4 }, { -13167, 10, -4 }, { 16217, 10, -4 }, { 3523, 10, -4 }, { 17791, 10, -4 }, { 77, 10, -3 }, { 14321, 10, -4 }, { 22988, 10, -4 }, { 6026, 10, -4 }, { -6754, 10, -4 }, { 3804, 10, -4 }, { -13473, 10, -4 }, { -946, 10, -3 }, { -6182, 10, -4 }, { -19251, 10, -4 }, { -6389, 10, -4 }, { 58, 10, -3 }, { 5586, 10, -4 }, { -5831, 10, -4 }, { 6294, 10, -4 }, { -11294, 10, -4 }, { 8966, 10, -4 }, { 11078, 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 "042A797B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765361, 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 { 45847, 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 18335132146406727320", "10411042 1 17548697379073879686", "10493431 412 18268423706528677756", "10498660 4 13973693771927940403", "11045977 3 18260267451442074379", "11370993 70 18409731772557141115", "12236239 1 17346597473947876421", "12403259 118 18261102010785419772", "12507560 40 18408041805941946645", "12596602 18 17417820552036081827", "13140716 1 18410850005968394150", "13583140 156 18412258407591679229", "13631057 29 17630311155766409519", "14178342 30 17967821526851843903", "14341114 176 18334017193901848065", "14341114 328 17918002706315296987", "14790565 3 18337394950048145492", "15188451 53 16878226484862608907", "15475509 35 16878489156530598496", "17349148 13 14417854739478390977", "17913733 40 18273214200843682987", "1813 80 16008749112723020477", "18222031 100 12757143589324358488", "19784866 170 18409450275873290461", "19784866 9 18272650129966769504", "20157964 124 18269549460754980757", "204376 136 18271527588698153847", "20645477 70 17987796294068599935", "20739085 24 18334298665005747260", "20871999 31 10087653597555644679", "21033648 29 18270666671220712904", "21065198 57 18336267826011631165", "21065199 12 18335144163867119665", "21197605 99 18265904733911670051", "21637258 2 15430303708405114200", "21756936 100 18055912341127532132", "21859007 373 17242724287612476845", "22122407 14 17489039214565526593", "22224240 67 18342455997395529107", "23557571 272 17458345187423116717", "23559900 14 18194964033117502983", "2838139 119 15123214598823453522", "3178227 256 18410015408271536970", "335352 9 18413384333589942630", "3421961 26 18195248806376246758", "4214541 1 18260829272357589069", "465052 167 18040998415100171938", "474 4 18343018886955430128", "5104073 3 18334856087061802945", "5924683 9 18339079423547503691", "602551 16 16732987543482681137", "633830 44 18202562895299699764", "7808743 9 17907016527997179928", "8272917 22 18271808969174930718", "9709674 26 18264774268712313959", "9995097 60 18336546023838793021" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42109, 10, -2 }, { 1248, 10, -2 }, { 294, 10, -2 }, { 96, 10, -2 }, { 726, 10, -2 }, { 162, 10, -2 }, { 6, 10, -2 }, { -409, 10, -2 }, { 445, 10, -2 }, { -156, 10, -2 }, { -47, 10, -2 }, { 64, 10, -2 }, { 6, 10, -2 }, { 143, 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 { 897468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 77, 76, 22, 40, 36, 38, 80, 78, 71, 62, 69, 44, 79, 81, 84, 25, 30, 26, 17, 16, 82, 74, 2, 72, 85, 1, 60, 64, 49, 56, 15, 47, 27, 42, 66, 58, 28, 51, 35, 19, 54, 61, 37, 6, 29, 63, 24, 4, 68, 20, 11, 41, 39, 52, 86, 10, 12, 8, 5, 31, 75, 55, 21, 14, 65, 43, 13, 70, 46, 33, 18, 7, 50, 32, 23, 83, 45, 53, 34, 48, 9, 67, 73, 59, 57 } } } } }, 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", "11 0.27", "12 0.28", "13 0.27", "14 0.08", "15 0.08", "16 -0.15", "17 0.31", "19 -0.15", "2 -0.36", "20 0.41", "21 0.47", "22 0.28", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "43 0.4", "44 0.4", "5 -0.62", "6 -0.9", "7 0.27" } }, { 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 { 52, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 6 donor", "3 4 5 21 cation", "3 5 6 20 cation", "6 14 15 16 17 18 19 rings", "6 3 7 8 9 10 11 rings", "6 4 5 17 18 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }