159961 -OEChem-03282408223D 29 30 0 1 0 0 0 0 0999 V2000 -1.8234 1.4761 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -1.4369 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 1.0725 1.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -1.1446 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 0.5996 -0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 1.8531 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -1.6098 -0.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 -1.4703 0.5716 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 0.6146 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 0.2544 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 0.2109 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2225 -0.1394 -0.5646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5124 -0.2718 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 0.5282 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 1.8585 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.1541 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -0.1187 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -2.1223 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 1.0207 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.7065 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -0.5291 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 0.5650 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 2.7407 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 1.3772 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -2.0551 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -3.2030 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 0.1216 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 1.6233 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 1.0563 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 16 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 23 1 0 0 0 0 18 26 1 0 0 0 0 M END > 159961 > 0.6 > 1 32 36 40 31 43 14 26 28 23 33 22 41 27 12 6 24 35 20 42 19 37 34 7 11 39 5 10 29 25 16 9 13 4 30 21 18 15 8 2 38 17 3 > 25 1 -0.68 10 0.26 11 0.28 12 0.34 13 0.11 14 0.23 15 0.04 16 0.66 17 0.41 18 0.47 2 -0.68 23 0.15 24 0.4 25 0.4 26 0.15 27 0.4 28 0.4 29 0.5 3 -0.65 4 -0.57 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.9 > 4 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 cation 1 9 donor 3 3 4 16 anion 3 5 6 15 cation 3 5 7 13 cation 3 7 8 18 cation 5 5 6 13 14 15 rings 6 7 8 13 14 17 18 rings > 18 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 000270D900000001 > 29.9303 > 71.728 > 10498660 4 11383833732205323035 11543360 7 9367339311174592333 11796584 16 15937233513788501762 12251169 10 18342176665538706573 12596602 18 17846501456307585715 12892183 10 18272088266592757201 13296908 3 17240197742502544053 13675066 3 18408887317641131661 14252887 29 18333730187418463498 14386348 63 17167863067118246707 14911166 2 9871466556588385472 15375462 189 18272089439493147809 15475509 84 17771906022298493120 16752209 62 13767915845820871853 1813 80 17458352900772956100 19050596 39 18342739654262916821 19862831 5 11530484410810137797 200 152 18270664442495936149 20281475 54 17968101888793727991 20432913 95 18186805777055908379 20559304 39 18341337738177607196 20645477 70 18187631531810911511 20671657 53 15430038746770717148 20871998 22 18265616490028668174 21065198 48 18273215279170241075 21065199 12 18340488872314341353 21501925 9 18334855004687644292 21637258 2 15068884362199124744 2255824 54 18263088871557558204 231179 274 13039185892364983542 23402539 116 12973874897222002926 23557571 272 14996549686482446711 26918003 58 18260265265810103337 2748010 2 17977923723966404132 42 15 18334861601973591257 4990 188 10665229233053600936 5104073 3 18339640036225878809 > 322.05 9.39 1.85 1.01 5.32 0.2 -0.06 1.82 3.62 -1.02 -0.03 0.6 -0.03 -0.4 > 688.865 > 175.8 > 2 5 10 $$$$