PC-Compounds ::= { { id { id cid 65326474 }, 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 { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 13, 7, 8, 16, 19, 5, 9, 10, 15, 20, 21, 7, 12, 13, 22, 23, 9, 11, 24, 14, 25, 14, 27, 16, 26, 17, 28, 29, 30, 31, 18, 18, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 { { 10347, 10, -4 }, { -5448, 10, -4 }, { 47814, 10, -4 }, { -41533, 10, -4 }, { -51868, 10, -4 }, { 17683, 10, -4 }, { 3914, 10, -4 }, { -18492, 10, -4 }, { -28161, 10, -4 }, { -45237, 10, -4 }, { -22196, 10, -4 }, { 26403, 10, -4 }, { 21858, 10, -4 }, { -35569, 10, -4 }, { -57894, 10, -4 }, { 39301, 10, -4 }, { 34755, 10, -4 }, { 43475, 10, -4 }, { 60847, 10, -4 }, { -59866, 10, -4 }, { -4751, 10, -3 }, { 159, 10, -3 }, { 3789, 10, -4 }, { -25206, 10, -4 }, { -55624, 10, -4 }, { 2327, 10, -3 }, { -15256, 10, -4 }, { -38466, 10, -4 }, { -62733, 10, -4 }, { -65415, 10, -4 }, { -50213, 10, -4 }, { 38175, 10, -4 }, { 53342, 10, -4 }, { 66266, 10, -4 }, { 60423, 10, -4 }, { 6646, 10, -3 } }, y { { -28525, 10, -4 }, { -253, 10, -4 }, { 16008, 10, -4 }, { 3257, 10, -4 }, { 336, 10, -4 }, { -1023, 10, -4 }, { 2794, 10, -4 }, { 2833, 10, -4 }, { 107, 10, -4 }, { 9133, 10, -4 }, { 871, 10, -3 }, { 9172, 10, -4 }, { -14323, 10, -4 }, { 11856, 10, -4 }, { -13601, 10, -4 }, { 6066, 10, -4 }, { -17429, 10, -4 }, { -7235, 10, -4 }, { 12115, 10, -4 }, { 7832, 10, -4 }, { 1299, 10, -4 }, { -2528, 10, -4 }, { 13575, 10, -4 }, { -4494, 10, -4 }, { 11616, 10, -4 }, { 1958, 10, -3 }, { 11096, 10, -4 }, { 16422, 10, -4 }, { -14739, 10, -4 }, { -15366, 10, -4 }, { -21359, 10, -4 }, { -27739, 10, -4 }, { -10352, 10, -4 }, { 21273, 10, -4 }, { 5988, 10, -4 }, { 7243, 10, -4 } }, z { { 964, 10, -3 }, { -653, 10, -4 }, { -6775, 10, -4 }, { -5552, 10, -4 }, { -15897, 10, -4 }, { 5089, 10, -4 }, { 9675, 10, -4 }, { 1708, 10, -4 }, { -797, 10, -3 }, { 6546, 10, -4 }, { 13806, 10, -4 }, { 1271, 10, -4 }, { 4594, 10, -4 }, { 16224, 10, -4 }, { -14316, 10, -4 }, { -3043, 10, -4 }, { 28, 10, -3 }, { -3541, 10, -4 }, { -11087, 10, -4 }, { -1542, 10, -3 }, { -25921, 10, -4 }, { 18987, 10, -4 }, { 11773, 10, -4 }, { -17369, 10, -4 }, { 856, 10, -3 }, { 1583, 10, -4 }, { 21788, 10, -4 }, { 25645, 10, -4 }, { -4556, 10, -4 }, { -2207, 10, -3 }, { -15193, 10, -4 }, { -174, 10, -4 }, { -6791, 10, -4 }, { -1367, 10, -3 }, { -20156, 10, -4 }, { -3041, 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 "03E4CD8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 637881, 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 { 30447, 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 { "10366900 7 18409728478000727193", "10693767 8 18128544774105783214", "10912923 1 18272089361904161915", "11089746 13 14056997260719815431", "11128504 68 18202002140011346980", "11545043 162 14908178634186124395", "11796584 16 15338291030342314500", "12107183 9 17408532740660338867", "12236239 1 18131350782906695760", "12616971 3 18268996397140807715", "12730499 353 18040442070279002834", "13167823 11 18059851740796920079", "13631057 29 18266456697549497551", "13685833 64 12751243605872226292", "13760787 19 18202000985150207361", "13760787 5 18410296865329653120", "14251718 22 17561364002138476636", "14251732 14 17275106166910521061", "14251757 5 17986385809703324495", "14528608 73 18409164419876924604", "14576447 43 18131063848630913042", "15375358 24 16877661240874385579", "15537594 2 18059863844114811937", "16752209 62 17274525543694372671", "17138139 8 18055045887315940127", "17834072 33 18201999928029219497", "18222031 100 16414897730852073709", "200 152 18342172254992330937", "204376 136 18187090567800326946", "20612939 158 18335704906191669542", "20621476 21 15554451846318437829", "20645477 70 18114454553078548410", "20715895 44 11459241525668367663", "21054139 6 18342166769881964990", "21065201 7 15984822571566422907", "21267235 1 17274822506628874141", "21521239 73 18131358497285528350", "2297311 6 16415483766017373105", "23402655 69 18412830192144998502", "23557571 272 15575292981906887963", "23559900 14 16056586669320348489", "3060560 45 18259983760826962134", "33382 64 15123522397549232316", "335352 9 18334299769698273326", "351380 3 17704063024049618023", "474 4 18261680358713237000", "5104073 3 16845565418655331451", "543368 44 18271811249813575521", "633830 44 18267319646061115082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38521, 10, -2 }, { 1362, 10, -2 }, { 198, 10, -2 }, { 141, 10, -2 }, { 15, 10, -1 }, { 151, 10, -2 }, { 2, 10, -2 }, { -321, 10, -2 }, { -669, 10, -2 }, { -18, 10, -1 }, { 33, 10, -2 }, { 174, 10, -2 }, { -11, 10, -2 }, { -206, 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 { 798094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2264, 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 { 1, 57, 32, 26, 34, 30, 71, 68, 20, 55, 80, 72, 22, 50, 45, 64, 2, 51, 70, 67, 16, 63, 21, 49, 18, 62, 12, 28, 61, 65, 6, 15, 73, 60, 42, 46, 29, 48, 10, 54, 79, 14, 13, 37, 3, 9, 69, 5, 77, 11, 47, 23, 43, 36, 44, 56, 24, 74, 58, 7, 53, 39, 66, 59, 41, 33, 40, 31, 38, 4, 27, 52, 78, 19, 81, 25, 8, 76, 35, 17, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.11", "14 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "32 0.15", "33 0.15", "4 -0.14", "5 0.14", "6 -0.14", "7 0.42", "8 0.08", "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 { "6", "1 1 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 4 8 9 10 11 14 rings", "6 6 12 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }