71960 -OEChem-05012417453D 72 75 0 1 0 0 0 0 0999 V2000 -4.4172 -1.0096 -0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 0.8213 2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -0.1851 -1.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -2.3723 0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 0.1273 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7498 1.3740 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2034 1.2804 0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9206 0.0213 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5926 0.2243 -0.0935 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6872 -1.2129 -0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1353 1.6016 0.4186 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1955 -1.1946 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 2.6981 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 0.2720 0.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1708 2.4071 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 2.7921 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -0.8860 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 1.7832 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 1.7886 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -0.0879 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 0.0857 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -0.7068 0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4554 0.6905 0.8750 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4131 -0.5571 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -2.2487 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -3.6072 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -1.8668 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -0.8564 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 -1.1762 -2.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 0.2575 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 1.3748 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 1.2383 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 -1.3639 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 1.6220 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -1.1567 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -2.0855 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 3.5433 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.8093 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 0.0823 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 3.2872 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 2.7267 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 3.7288 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 2.8505 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -0.9284 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -1.8595 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 2.0296 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 2.2068 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 2.7611 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 1.8178 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.7362 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -1.0204 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -0.0933 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -0.9327 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 0.3039 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 0.7613 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 -1.4480 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 0.8834 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -3.0121 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 -1.3124 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 -2.4624 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -3.7983 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -3.6486 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 -4.4558 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 -1.6998 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -2.5601 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 -2.3088 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 1.7207 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3507 -1.5143 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 0.1740 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2955 -1.0631 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -0.5189 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 -2.2028 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 67 1 0 0 0 0 3 24 2 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 M END > 71960 > 0.8 > 1 2 3 > 14 1 -0.56 10 0.27 14 0.06 2 -0.68 22 0.28 23 0.28 24 0.45 25 0.27 26 0.27 27 0.06 28 0.28 3 -0.57 4 -0.81 67 0.4 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 7 8 14 15 18 rings 6 5 6 7 8 10 12 rings 6 5 6 9 11 13 16 rings 6 9 11 17 19 22 23 rings > 29 > 10 > 0 > 0 > 0 > 0 > 1 > 3 > 0001191800000001 > 119.471 > 45.758 > 10366900 7 18333729122108266745 10693767 8 18200577211818501895 10906281 52 18198084602173751956 11135609 187 18193265519549584053 11578080 2 16880470364091910255 11607047 403 16121862673048257555 12011746 2 18259982699400165447 12107698 1 18343582932526698724 12166972 35 17968095343300784916 12236239 1 17989486346720127181 12403260 363 18410292484953829320 12645989 146 18343023264208158918 12788726 201 18129119874147125072 13140716 1 18338528520244014641 13224815 77 18341891891979944937 13782708 43 16271927142364129991 13862211 1 18410853244378847690 13911987 19 18187087294639407503 14223421 5 18118688712348721945 14787075 74 18342740757763979249 14790565 3 18337965561764319184 15196674 1 18411420613732648120 15209289 33 18409733945731159592 17349148 13 18260552199595425080 19591789 44 18410013260207380208 20028762 73 18273208690807149046 20691752 17 18260835898932951177 20775438 99 16977832497021803015 21033648 29 17749657563387396316 21267235 1 18411990173724640249 21421861 104 17899420783322015729 21521239 73 18271516598056458055 21814621 53 15697442105450973434 21857420 4 15760432310267173782 22393880 68 18338226081658532565 23402539 116 18413388722302791740 23522609 53 18055106274598495040 23559900 14 18261954170956751185 23569943 247 17770793321122290270 2871803 45 18335976532233500477 335352 9 18409733919813961716 3383291 50 18261671477196383482 34934 24 18339081459129711641 350125 39 18334864874923670380 392239 28 18340775857628838448 484989 97 18117000099012801027 5104073 3 18272656761523083568 59755656 215 18334856095609720894 6086070 43 18268130012106740149 6138700 20 18264493880526184210 7495541 125 14836118922734691515 > 574.22 12.55 3.03 1.51 1.46 0.4 -0.2 2.47 -4.02 -0.85 0.66 1.73 0.54 -1.24 > 1199.667 > 324.4 > 2 5 10 $$$$