57801438 -OEChem-04262410343D 43 47 0 0 0 0 0 0 0999 V2000 0.4013 2.6339 0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -1.6339 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 2.6955 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -0.3596 0.4885 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 2.7633 -1.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 0.6410 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2895 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 0.4576 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -2.2150 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 -2.6045 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -0.7639 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 1.7358 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 0.1084 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 2.1060 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -0.6500 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -3.2137 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -3.9554 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 1.9579 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -0.4477 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 -4.5566 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -4.9273 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 0.8438 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 0.8594 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 1.3873 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 1.5800 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 2.6023 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 3.2449 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -1.9789 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.1196 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 3.6867 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 -1.6705 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -2.9721 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -4.2565 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 2.9528 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -1.0029 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 -1.2981 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -5.3138 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 -5.9716 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 0.9728 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 0.8617 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 1.2229 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9667 3.0328 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 4.1952 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 27 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 12 18 2 0 0 0 0 13 29 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 57801438 > 0.6 > 1 13 11 16 8 2 15 3 7 14 6 4 5 9 10 12 > 43 1 -0.57 10 0.1 11 0.07 12 0.12 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.6 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 0.16 26 -0.15 27 0.16 28 0.4 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.01 7 0.1 8 0.03 9 0.03 > 2.4 > 12 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 5 3 6 8 12 14 rings 6 2 7 9 10 11 13 rings 6 5 23 24 25 26 27 rings 6 8 12 15 18 19 22 rings 6 9 10 16 17 20 21 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 29 > 0371FADE00000001 > 121.6662 > 61.01 > 10050765 1 18194682790844785160 10165383 225 18412551994439786401 10411042 1 17617941773732845035 10675989 125 17979636736600973272 10940486 97 18262527021395534684 1100329 8 18265892467516604138 11014199 57 17759806235751767486 12107183 9 18335692807506440466 12293681 160 17917992724505781873 12403259 226 17838335546577482128 12643181 29 18411705366650237502 12769317 202 18268139856203151761 12788726 201 17974558401529786002 13004483 165 17763456618736003227 13140716 1 18336549304746025163 13642711 20 18051126995444581510 13690498 29 17979375358345667622 138480 1 17474106501765474667 13944108 23 17759234094532559557 14117953 113 18051407375864390470 14178342 30 18050830415658526048 14415360 78 18338781386824167309 14508225 48 17692803101294548551 14790565 3 18339648819608675872 14856354 85 16370738044876351104 14866123 147 18339361975769877451 15042514 8 18049165767744413107 15230672 131 18335425626439658766 15664445 248 17337321766344712847 15927050 60 18412545383815626959 16087824 20 18266177413676287263 16728300 4 17101412789541576234 17913733 40 18269014007065780577 19591789 44 18410575084921775699 20775438 99 16976697788320827823 21033648 29 18341041982345408752 21033650 10 17971778789728423692 21133410 171 17188351504805386218 21279426 13 18340492153964800244 21796203 349 15966853003957784537 23558518 356 18046065119025427690 23559900 14 17765993188029624258 25019877 29 18201450220177813239 255183 313 18126306327123673563 3298306 158 18339365145450064591 335352 9 18411421675095414004 340366 18 18260837016051917884 350125 39 18339366378490787267 38695281 34 18339079281090571691 508706 21 18340487880108480286 5104073 3 18198906006184257506 5265222 85 18263097616485409004 532947 4 18196940971919419951 5385378 56 18195535787885672425 57527306 92 16055779619733736291 6669772 16 18270966721862205758 6700243 42 17477529676705177052 7164475 11 17833268997213026476 9777508 108 18340199812156256696 > 529.85 10.85 5.94 0.79 6.89 7.41 0.09 -11.39 0.58 -5.69 0.63 -0.53 -0.33 0.71 > 1200.836 > 274.9 > 2 5 10 $$$$