643606 -OEChem-05052404583D 52 56 0 1 0 0 0 0 0999 V2000 -4.8752 0.4616 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 2.0903 -1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 2.5959 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -2.0768 -0.5559 N 0 0 1 0 0 0 0 0 0 0 0 0 1.9831 1.1595 -0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -0.3925 -0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3521 -1.9215 -0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9053 0.1488 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -0.6289 -0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4839 0.3051 -0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1297 -2.6195 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.2831 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -0.0633 1.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6973 -1.5790 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -0.1415 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -2.8486 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -0.9499 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -2.4324 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 1.7941 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -0.1094 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 1.2084 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -0.3346 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 2.3116 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 0.7604 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 2.0622 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 3.4831 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 -0.2163 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -2.2933 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 0.1044 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 1.2086 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -0.4914 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 0.0029 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -3.6933 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -2.5120 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -2.0241 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -3.3673 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 0.3534 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 -1.9722 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -1.8175 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -2.7090 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -3.9209 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -2.8472 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -2.8485 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 1.9691 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 1.4314 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -1.3439 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 3.3261 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 0.5915 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 2.8981 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 3.5829 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 3.9085 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 4.0138 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 643606 > 0.8 > 1 2 > 26 1 -0.68 10 0.06 11 0.27 13 0.28 15 -0.33 16 0.27 17 -0.18 18 0.18 19 0.66 2 -0.43 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.57 4 -0.81 44 0.27 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 9 0.45 > 3.6 > 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 15 17 20 21 rings 6 20 21 22 23 24 25 rings 6 4 6 7 8 9 11 rings 6 4 9 15 16 17 18 rings 6 6 7 10 12 13 14 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0009D21600000001 > 53.2142 > 56.079 > 10670039 82 18264783227998510188 10675989 125 17255946888929487333 1100329 8 15816795651465920631 11370993 144 18260821549837254646 11552529 35 17242739942298869722 12107183 9 18267292137528943954 12390115 104 18057618740165716182 12403259 118 18187076295798250956 12403259 415 18266467511923058717 12596602 18 17023180604099393056 12633257 1 17386296522205744858 12892183 10 17967531272534959242 12978246 48 18339644546227005656 13140716 1 17834680774227379695 13583140 156 17603851317515793414 14178342 30 17894636954269434427 14466204 15 18271235115043408560 14790565 3 18265334092209294036 14950920 106 17313657261179319520 15209294 21 18130793420674448426 17974551 9 16736082475874021707 19246450 95 18048282637111679738 21033648 29 17533781503484645989 21065199 12 18334298664631057778 21279426 13 18271810086889879230 21315764 268 18340480179411622392 21756936 100 17132121259613502530 22182313 1 18339371755431178550 23559900 14 18126283035072999558 27216 239 18411140251320979891 3117164 225 18189601753853774066 3459 39 17916283087720794720 350125 39 18199183082196675271 376196 1 17975963272990282741 4371632 12 17056925728315692241 469060 322 18193841676759185235 5081480 168 17129051324765314476 5104073 3 18335986363403111690 57724786 102 17844822394498434499 633830 44 17346049865364545926 7226269 152 17632577193396154696 79837 15 18193275415439311146 9862522 239 18412821408414801495 9981440 41 18411972542847311467 > 507.5 11.43 3.57 1.42 9.99 0.75 0.19 6.62 4.76 -1.92 -1.3 -1.86 0.22 1.92 > 1114.827 > 270.7 > 2 5 10 $$$$