PC-Compounds ::= { { id { id cid 648222 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 24, 25, 25, 26, 26, 27, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 24, 32, 27, 30, 28, 30, 23, 7, 11, 13, 12, 14, 18, 10, 10, 13, 22, 23, 49, 15, 16, 17, 13, 33, 34, 19, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 24, 46, 47, 21, 23, 21, 22, 25, 48, 26, 29, 27, 50, 28, 51, 28, 31, 52, 53, 54, 32, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 233, 10, -2 }, { -66219, 10, -4 }, { -71627, 10, -4 }, { -2464, 10, -4 }, { 41471, 10, -4 }, { 13744, 10, -4 }, { 44134, 10, -4 }, { 30431, 10, -4 }, { -24775, 10, -4 }, { 37351, 10, -4 }, { 47165, 10, -4 }, { 28213, 10, -4 }, { 33208, 10, -4 }, { 6503, 10, -4 }, { 35871, 10, -4 }, { 55849, 10, -4 }, { 56266, 10, -4 }, { 8919, 10, -4 }, { -8007, 10, -4 }, { -31878, 10, -4 }, { -17797, 10, -4 }, { -35125, 10, -4 }, { -11369, 10, -4 }, { 1614, 10, -3 }, { -42057, 10, -4 }, { -48426, 10, -4 }, { -55113, 10, -4 }, { -58206, 10, -4 }, { 16906, 10, -4 }, { -76641, 10, -4 }, { 25302, 10, -4 }, { 2893, 10, -3 }, { 30171, 10, -4 }, { 33783, 10, -4 }, { 9562, 10, -4 }, { 7854, 10, -4 }, { 39759, 10, -4 }, { 3129, 10, -3 }, { 27922, 10, -4 }, { 50411, 10, -4 }, { 60715, 10, -4 }, { 63783, 10, -4 }, { 60515, 10, -4 }, { 50687, 10, -4 }, { 64647, 10, -4 }, { -1737, 10, -4 }, { 1033, 10, -3 }, { -15486, 10, -4 }, { -27341, 10, -4 }, { -39855, 10, -4 }, { -5101, 10, -3 }, { 1212, 10, -3 }, { -83157, 10, -4 }, { -82566, 10, -4 }, { 28331, 10, -4 }, { 35125, 10, -4 } }, y { { 33895, 10, -4 }, { -1239, 10, -3 }, { -209, 10, -4 }, { 6832, 10, -4 }, { -17519, 10, -4 }, { 4998, 10, -4 }, { -25892, 10, -4 }, { -9681, 10, -4 }, { 4862, 10, -4 }, { -2105, 10, -3 }, { -19609, 10, -4 }, { 3152, 10, -4 }, { -7877, 10, -4 }, { -7142, 10, -4 }, { -21484, 10, -4 }, { -7445, 10, -4 }, { -32103, 10, -4 }, { 15859, 10, -4 }, { -4814, 10, -4 }, { -6787, 10, -4 }, { -9204, 10, -4 }, { 325, 10, -4 }, { 2767, 10, -4 }, { 28556, 10, -4 }, { -11393, 10, -4 }, { 2932, 10, -4 }, { -8702, 10, -4 }, { -1746, 10, -4 }, { 35881, 10, -4 }, { -6992, 10, -4 }, { 46823, 10, -4 }, { 45156, 10, -4 }, { 2053, 10, -4 }, { 12021, 10, -4 }, { -15272, 10, -4 }, { -10818, 10, -4 }, { -26348, 10, -4 }, { -123, 10, -2 }, { -27958, 10, -4 }, { 1963, 10, -4 }, { -9137, 10, -4 }, { -5825, 10, -4 }, { -33237, 10, -4 }, { -41263, 10, -4 }, { -31478, 10, -4 }, { 18016, 10, -4 }, { 13345, 10, -4 }, { -14709, 10, -4 }, { 9971, 10, -4 }, { -16899, 10, -4 }, { 8399, 10, -4 }, { 338, 10, -2 }, { -15195, 10, -4 }, { 98, 10, -4 }, { 5491, 10, -3 }, { 50796, 10, -4 } }, z { { 15048, 10, -4 }, { 15698, 10, -4 }, { -4377, 10, -4 }, { -21026, 10, -4 }, { -2707, 10, -4 }, { -398, 10, -4 }, { -12829, 10, -4 }, { -19646, 10, -4 }, { -16152, 10, -4 }, { -23161, 10, -4 }, { 1035, 10, -3 }, { 1721, 10, -4 }, { -7105, 10, -4 }, { 181, 10, -3 }, { 20722, 10, -4 }, { 14265, 10, -4 }, { 11315, 10, -4 }, { 8318, 10, -4 }, { -1074, 10, -4 }, { 3911, 10, -4 }, { 6985, 10, -4 }, { -7806, 10, -4 }, { -13571, 10, -4 }, { 4977, 10, -4 }, { 12355, 10, -4 }, { -11256, 10, -4 }, { 8742, 10, -4 }, { -2724, 10, -4 }, { -6406, 10, -4 }, { 732, 10, -3 }, { -3229, 10, -4 }, { 9932, 10, -4 }, { 12301, 10, -4 }, { -1539, 10, -4 }, { -4873, 10, -4 }, { 1207, 10, -3 }, { 29761, 10, -4 }, { 24365, 10, -4 }, { 16828, 10, -4 }, { 15188, 10, -4 }, { 23949, 10, -4 }, { 6863, 10, -4 }, { 21357, 10, -4 }, { 9034, 10, -4 }, { 4273, 10, -4 }, { 6968, 10, -4 }, { 18917, 10, -4 }, { 16052, 10, -4 }, { -24552, 10, -4 }, { 21443, 10, -4 }, { -2026, 10, -3 }, { -15866, 10, -4 }, { 4098, 10, -4 }, { 13218, 10, -4 }, { -9721, 10, -4 }, { 16752, 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 "0009E41E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842931, 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 { 66157, 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 { "10305334 12 15908786073298623464", "10369192 42 17755018940793046220", "10721379 63 18340499966458090092", "12107698 1 18342173354620386505", "12166972 35 17749391400259096526", "12422481 6 17202777986123599569", "12516196 113 18410288078264707706", "12616971 3 17846216687845098853", "12788726 201 18192718843764576854", "13533116 47 18336833082383738705", "13540713 5 17772453836491517151", "13673619 4 18040718035007578479", "13782708 43 18261114106341811867", "14840074 17 17917415559070212644", "14932702 115 17169580517218937450", "15021287 119 18201147789928583693", "15131766 46 17913200156144422689", "15183329 4 16588031164846107783", "17844677 252 18411140238773720497", "1813 80 18200878379251223980", "18785283 64 18339359781173068172", "21033648 29 17130410312204659723", "21049683 271 18260551134829060596", "2132832 1 18130795533666684985", "21344244 78 17846497023737864561", "21365058 113 18340785757438843684", "21927370 108 18268988692607613264", "23522609 53 17243329070262336277", "23559900 14 17676773158253770735", "244849 19 17897699094347807749", "3380486 145 17199918130784042972", "3411729 13 18267021846230522168", "394071 54 18202280329628045122", "5219985 13 17617099547847269148", "5385378 56 18268425918284562888", "57527452 28 16443612521052326098", "58260988 587 18116441538268023220", "6086070 43 18263630789562526261", "6823239 73 17386008407483868501", "7495541 125 18260548922245370783", "9841814 1 18411138039428458434", "9962374 69 18270953644193152359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60518, 10, -2 }, { 1601, 10, -2 }, { 441, 10, -2 }, { 18, 10, -1 }, { 2591, 10, -2 }, { 668, 10, -2 }, { 51, 10, -2 }, { -1124, 10, -2 }, { -422, 10, -2 }, { -1006, 10, -2 }, { -123, 10, -2 }, { -111, 10, -2 }, { -62, 10, -2 }, { 135, 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 { 1334394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3286, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 44, 45, 42, 28, 58, 19, 41, 13, 18, 17, 53, 63, 59, 62, 32, 23, 2, 40, 38, 50, 12, 43, 57, 27, 36, 39, 26, 22, 11, 64, 5, 49, 48, 56, 37, 35, 15, 34, 31, 21, 47, 25, 61, 51, 16, 20, 14, 65, 46, 54, 8, 10, 55, 33, 4, 66, 7, 6, 24, 29, 60, 9, 3, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.28", "11 0.26", "12 0.45", "13 0.01", "14 0.41", "18 0.45", "19 -0.12", "2 -0.36", "20 0.03", "21 -0.18", "22 0.12", "23 0.62", "24 -0.04", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 0.56", "31 -0.15", "32 -0.01", "4 -0.57", "48 0.15", "49 0.37", "5 0.31", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "6 -0.81", "7 -0.42", "8 -0.34", "9 -0.55" } }, { 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 { 76, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 9 donor", "3 5 8 13 cation", "4 11 15 16 17 hydrophobe", "5 1 24 29 31 32 rings", "5 2 3 27 28 30 rings", "5 5 7 8 10 13 rings", "6 20 22 25 26 27 28 rings", "6 9 19 20 21 22 23 rings" } } }, count { heavy-atom 32, 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 2 } } }