PC-Compounds ::= { { id { id cid 61469752 }, 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 }, element { cl, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 15, 5, 6, 8, 11, 20, 9, 10, 12, 26, 27, 9, 13, 10, 12, 15, 16, 14, 14, 21, 22, 17, 18, 23, 19, 24, 19, 25 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -5986, 10, -3 }, { -25756, 10, -4 }, { 36403, 10, -4 }, { -4207, 10, -4 }, { 22775, 10, -4 }, { 42634, 10, -4 }, { 45705, 10, -4 }, { 8135, 10, -4 }, { 20324, 10, -4 }, { 32948, 10, -4 }, { -17499, 10, -4 }, { 33794, 10, -4 }, { 9206, 10, -4 }, { 21499, 10, -4 }, { -28073, 10, -4 }, { -20027, 10, -4 }, { -41173, 10, -4 }, { -33128, 10, -4 }, { -43701, 10, -4 }, { -337, 10, -3 }, { 346, 10, -4 }, { 21274, 10, -4 }, { -12003, 10, -4 }, { -4931, 10, -3 }, { -34954, 10, -4 }, { 46315, 10, -4 }, { 54302, 10, -4 } }, y { { 10874, 10, -4 }, { -20755, 10, -4 }, { -19931, 10, -4 }, { -7768, 10, -4 }, { -19381, 10, -4 }, { -7921, 10, -4 }, { 21057, 10, -4 }, { -1125, 10, -4 }, { -6992, 10, -4 }, { 293, 10, -4 }, { -3334, 10, -4 }, { 13683, 10, -4 }, { 12257, 10, -4 }, { 19351, 10, -4 }, { -1006, 10, -3 }, { 7785, 10, -4 }, { -5665, 10, -4 }, { 1218, 10, -3 }, { 5454, 10, -4 }, { -17856, 10, -4 }, { 17616, 10, -4 }, { 29688, 10, -4 }, { 13085, 10, -4 }, { -11004, 10, -4 }, { 20832, 10, -4 }, { 28876, 10, -4 }, { 16524, 10, -4 } }, z { { 5932, 10, -4 }, { -14098, 10, -4 }, { 8357, 10, -4 }, { -2147, 10, -4 }, { 5992, 10, -4 }, { 543, 10, -3 }, { -3523, 10, -4 }, { -2322, 10, -4 }, { 1549, 10, -4 }, { 1191, 10, -4 }, { -228, 10, -4 }, { -3048, 10, -4 }, { -6521, 10, -4 }, { -687, 10, -3 }, { -6355, 10, -4 }, { 7809, 10, -4 }, { -4448, 10, -4 }, { 9714, 10, -4 }, { 3585, 10, -4 }, { -1174, 10, -4 }, { -9912, 10, -4 }, { -10322, 10, -4 }, { 12866, 10, -4 }, { -9287, 10, -4 }, { 16035, 10, -4 }, { -9925, 10, -4 }, { -69, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A9F43800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 654534, 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 { 45845, 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 { "10062212 137 18271801346067007015", "11471102 20 18259983790770199556", "11578080 2 18054753339438734425", "12107183 9 17834678193036236681", "12236239 1 18342457053725147807", "12251169 10 18412262800694265711", "12403814 3 18408323277172445949", "12553582 1 18044082463538430202", "12670546 56 18271800241880603765", "12788726 201 17560532715867115209", "13167372 99 18266745684656117881", "13167823 11 18412262848118448895", "13533116 47 18041564637618200019", "13583140 156 18262251026823116545", "13675066 3 17748829601045433805", "13760787 19 18343022228429424055", "14386348 63 16298389049991545265", "14739800 52 17774144821457280408", "14790565 3 17899145090005275612", "15196674 1 18410013264301887201", "15342168 16 17823147876551987325", "15442244 35 18337671897727782080", "15527383 91 18186803543752041948", "15669948 3 17917426579413007991", "17492 89 18413390951423376463", "1813 80 18043822978867803374", "18186145 218 17458058274516739842", "19050596 39 18411979173917866851", "200 152 18340762728277466807", "20157964 124 18335138662135508261", "20511986 3 18270101492046999441", "20645477 70 18187361017369278106", "20715895 44 17981045211682320417", "21033648 29 16950554481040257565", "21065198 48 18411699915460830951", "21267235 1 18337681818923024242", "212847 35 18272652333417160057", "2255824 54 18261115192604014358", "23048698 100 18409732850245506369", "23402539 116 17703780398058523589", "23402655 69 18412826923194994460", "23503953 91 18342448231857222650", "23557571 272 16200161949852830585", "23559900 14 17704067404504575896", "23598288 3 18129941312322462359", "300161 21 18272647969609048165", "34934 24 18341333378653913373", "3545911 37 18335708268734382849", "4409770 3 15674377349118783255", "474 4 18115590494745438604", "5104073 3 18335699485330974131", "573450 72 18130781270280383847", "633830 44 18264778838346540340", "67856867 119 18341604971185195792", "8272917 22 18335706026819431238", "9981440 41 17617370027617668104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35981, 10, -2 }, { 1091, 10, -2 }, { 204, 10, -2 }, { 94, 10, -2 }, { 608, 10, -2 }, { 13, 10, -2 }, { -5, 10, -2 }, { -249, 10, -2 }, { 158, 10, -2 }, { -161, 10, -2 }, { -17, 10, -2 }, { 34, 10, -2 }, { 13, 10, -2 }, { -185, 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 { 781305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1974, 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 { 1, 6, 23, 22, 8, 2, 11, 21, 12, 24, 3, 7, 5, 4, 27, 28, 9, 10, 18, 13, 16, 26, 25, 17, 14, 19, 15, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.29", "11 0.1", "12 0.1", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.19", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.9", "8 0.1", "9 0.29" } }, { 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 { 2, 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 { "9", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 5 6 9 10 rings", "6 11 15 16 17 18 19 rings", "6 8 9 10 12 13 14 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 8 } } }