56589064 -OEChem-04192422323D 73 79 0 1 0 0 0 0 0999 V2000 -2.8268 -4.1632 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 -1.3976 -2.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 1.2523 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 4.4194 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 4.2984 -2.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -3.0679 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -0.4470 -0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -0.9329 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 0.9330 0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -2.0269 -0.6186 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1362 -0.9062 -1.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6985 -0.7087 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -2.3663 -1.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3945 -1.9148 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 -3.3073 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -3.6926 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -2.8021 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -3.9973 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -2.5773 -2.1085 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1944 -2.3361 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -1.1601 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -3.7566 -3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -1.1762 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -0.4211 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 0.6444 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -2.7958 2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 -0.8961 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 -2.0651 2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 0.7879 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 2.0167 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 0.7173 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 2.1936 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 3.1444 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 1.8747 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 3.0754 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 2.3009 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 3.3269 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 5.1452 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7621 3.5417 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 4.5677 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4368 4.6751 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -2.3784 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -0.2688 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -0.1908 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -0.0303 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -2.6041 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -4.6079 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -2.9919 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -4.8311 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -4.2983 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -2.7412 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -0.1549 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -3.5992 -3.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -3.8714 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 -4.6929 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 -1.4789 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -0.5332 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -2.0154 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -3.7058 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 -1.2823 -3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5142 -0.3550 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -2.4155 3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 0.1687 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 2.0927 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -0.2403 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 1.8245 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 1.4257 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 3.3093 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 5.6773 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 5.8804 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4302 3.6255 3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 5.4518 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8509 5.6415 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 1 0 0 0 0 2 60 1 0 0 0 0 3 25 2 0 0 0 0 4 33 1 0 0 0 0 4 38 1 0 0 0 0 5 35 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 52 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 46 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 36 39 1 0 0 0 0 36 67 1 0 0 0 0 37 40 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 56589064 > 1 > 1 37 21 9 14 57 43 45 42 44 33 35 29 52 55 39 26 15 18 38 12 10 53 27 32 56 34 50 41 31 8 22 17 36 51 19 16 28 54 5 2 6 40 13 7 20 49 25 24 48 46 23 4 11 47 3 30 > 50 1 -0.57 10 0.48 11 0.3 13 0.06 14 -0.33 15 0.57 16 0.3 17 -0.18 18 0.18 19 0.28 2 -0.68 21 -0.15 23 0.3 25 0.69 26 -0.15 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.12 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.56 39 -0.15 4 -0.36 40 -0.15 41 -0.15 5 -0.36 52 0.27 59 0.15 6 -0.66 60 0.4 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 8 0.03 9 -0.55 > 7.6 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 5 4 5 33 35 38 rings 5 8 14 17 20 21 rings 6 20 21 24 26 27 28 rings 6 29 30 31 33 34 35 rings 6 32 36 37 39 40 41 rings 6 6 10 11 12 13 15 rings 6 6 10 14 16 17 18 rings > 41 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 035F7B0800000001 > 131.6338 > 81.563 > 100830 2 18410294726426026684 10771551 21 18120926471856820508 11479125 193 18336275629477573000 11505856 67 18342175622426467999 11963148 33 11562275183304691573 11973864 155 18336557091880493872 12104220 4 18196657298008786990 12655364 74 18052270767185154161 12975358 362 17626403225206705905 14790565 3 18409169913103036233 15064981 194 18341604945848025967 15160629 57 18267872675337227249 15289351 153 18122333856549023016 15357212 105 18263947529961407452 15448158 71 18337948970136076577 15513586 35 18262237849768525861 16708801 149 18191287455170460000 19302320 297 18264212400415632856 20691028 202 18412830170459789289 21223535 225 18269000937618052532 21458453 9 17604167990060868281 22122407 14 18335146388011469625 23516275 100 17120557928059736185 23559900 14 18043223899998141498 24771293 8 18265874957746874042 249057 25 18339059575955139246 3525247 154 17406561780348864840 4173938 77 18122628249467567735 44280116 191 18195824963670854808 4756261 7 18189637071812428051 57591035 28 10793192754384238002 5951187 136 18269852960097008836 6058803 2 18339342137300561070 636783 102 10555455654869628669 6609424 69 16900732022434964598 6636735 143 17386863699472953529 6700243 42 17130430309493379446 > 794.49 18.18 8.02 2.53 8.03 6.08 0.59 24.44 -4.39 2.1 0.55 0.95 -0.96 -11.13 > 1776.527 > 417.1 > 2 5 10 $$$$