70698653 -OEChem-03282413413D 47 51 0 0 0 0 0 0 0999 V2000 4.9857 -3.4079 -0.6142 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 -2.3280 1.2425 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -1.3510 -0.6687 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 -2.3300 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 1.4650 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -1.2538 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 3.3105 -0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.0411 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 0.5423 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -0.3697 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 2.2061 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -0.8185 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -0.8381 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 2.8312 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 2.3084 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 0.9425 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -1.7764 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -1.3860 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -0.0330 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -1.0299 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -1.0873 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 2.3516 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 2.3646 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -1.7200 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 -1.4709 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -1.5283 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 2.4510 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 2.4639 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -2.1918 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 2.5071 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6447 -1.8645 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 3.4323 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9504 1.9876 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 -2.8341 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6777 0.3312 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -0.8390 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -0.9405 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 2.3087 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 2.3321 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -1.6131 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -1.7188 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 2.4830 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 2.5062 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 2.5827 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2915 -2.7475 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8751 -1.3338 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8772 -1.2674 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 32 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 37 1 0 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 30 2 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 70698653 > 0.8 > 1 > 44 1 -0.34 10 0.45 11 0.17 12 0.18 13 0.09 14 0.04 15 0.05 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.33 6 -0.63 7 -0.57 8 -0.24 9 -0.02 > 4 > 8 1 4 acceptor 1 6 acceptor 3 5 7 14 cation 5 5 7 8 11 14 rings 6 13 20 21 24 25 26 rings 6 15 22 23 27 28 30 rings 6 5 6 8 9 10 12 rings 6 9 12 16 17 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C69D00000001 > 97.7007 > 40.725 > 10050765 1 18410011009771955413 10411042 1 18410575054704023783 1100329 8 18124600773465779505 11963148 33 18048591809652882763 12107183 9 18198071287907049273 12107698 1 18408884018605237915 12293681 25 17896336876876745451 12422481 6 18060693975061505685 13140716 1 18340769239474748537 13533116 47 18341331192963679947 13540713 4 18337934723941351293 13540713 5 18267324087231982821 13617811 41 18188498011678469612 14068700 675 18335983077842754882 14955137 171 17988360356740180196 15196674 1 18410574003096432205 15324884 4 17557692569899819070 15927050 60 17982731076555313102 16112460 7 18269290096333493123 17492 89 18410572855670251271 17909252 39 18341619217686350338 1979834 28 18199177558990240952 20028762 73 17189260928999955510 20554085 129 11963681075048986926 20600515 1 17981048505742453492 20691752 17 17458349615091773833 20721686 56 18335704978678606258 20771845 171 17823985730060824213 20775438 99 18194108844767939763 20905425 154 18413112762201694116 21267235 1 18409453579394477731 21279426 13 18334284358901921605 21792934 111 18412541003966258769 22311459 1 18121779422871541149 22393880 68 18041552556064853325 23557571 272 17984425135979032238 23559900 14 18409441462758615433 255183 451 18413112748994974134 3004659 81 18186800279777480559 335352 9 18337952278284580029 3411729 13 18339637970942987136 350125 39 18410577249432604404 4144715 1 18409456899209129379 5104073 3 18342186587672777115 513532 50 17916877944506463100 59755656 215 18337959012102262068 6823239 73 18341040822956803320 70251023 43 18409169883112560459 > 595.33 13.5 4.09 1.05 17.31 0.97 -0.05 -10.83 -0.18 -4.22 0.04 -1.24 0.05 0.2 > 1347.185 > 315.1 > 2 5 10 $$$$