72677150 -OEChem-05062400413D 61 65 0 1 0 0 0 0 0999 V2000 2.2965 2.0217 2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -1.1359 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 0.7662 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 0.9939 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -3.8142 0.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.1218 0.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 1.6127 0.4081 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -1.7616 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -2.5768 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 -3.0722 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -1.3728 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -0.5418 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 0.7212 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 1.0991 1.0173 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3893 -0.4323 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 0.9391 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -4.7917 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -0.1365 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 1.7037 2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 1.1559 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -1.3258 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 3.0553 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 1.4474 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 1.2642 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 1.2905 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -0.8298 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9221 0.5365 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 0.4448 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 0.4563 -2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 2.4045 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -2.4441 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -2.4389 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -3.3426 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 -3.1469 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -1.1922 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -2.1713 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 1.8344 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -5.2091 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -4.3817 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -5.6231 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 2.6201 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 1.0052 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 2.0030 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -2.3958 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 3.3859 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 3.3647 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 3.4987 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 2.5188 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.9745 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 2.3179 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 2.3450 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 1.0193 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -1.5276 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 0.6882 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -0.6346 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.6819 -3.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 -0.6178 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 2.4014 3.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3922 2.5900 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 2.9283 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 2.7958 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 58 1 0 0 0 0 2 18 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 72677150 > 0.8 > 1 14 19 32 11 34 18 2 31 28 35 3 5 23 36 30 16 22 17 12 29 20 33 10 15 6 8 25 26 4 24 9 21 13 27 7 > 31 1 -0.68 10 0.21 11 0.3 12 -0.16 13 -0.33 14 0.48 16 -0.15 17 0.27 18 0.57 19 0.28 2 -0.57 20 0.06 21 -0.15 22 0.26 23 -0.15 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.56 30 0.28 4 -0.36 44 0.15 48 0.15 5 -0.69 53 0.15 58 0.4 6 -0.66 7 0.05 8 0.16 9 0.21 > 6.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 21 23 26 27 rings 6 3 20 24 25 28 29 rings 6 6 8 11 12 13 14 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F71E00000001 > 94.1983 > 61.081 > 10906281 52 18261398785258194977 11578080 2 17981610673864270136 11763715 3 13541371400882266016 12236239 1 17749104504358347000 12293681 160 18272370858408794705 12633257 1 9151162151946042417 12788726 201 18272094863915932968 12895836 83 18187088407194504308 13140716 1 18197469944976848115 13149001 5 18058168500063718200 13540713 4 17770214170192441106 13540713 5 17840022936845613577 14114211 68 18337403630060369351 14790565 3 18411135819031080361 14840074 17 17385446522756105869 15297060 5 18411144627576046057 15475509 35 13110377110433254205 17492 54 18408327687423188640 1813 80 14261364565333631096 18681886 176 18260824946840439677 19315092 285 14332851418341740214 19591789 44 18341037610527357627 19958102 18 18340222799660092910 20715895 44 18407759227306197646 20775438 99 17627765819816153471 21033650 10 17986134953838324336 21344244 181 17988936577568280974 21637258 2 14548736175189469220 21781051 124 18261397792720161131 22182313 1 17768809019896465498 22393880 68 18130210649789451389 22907989 373 17979959108688643940 23366157 5 17901104114519010667 23559900 14 18272082863751187440 2838139 119 16805320011301670548 3004659 81 18336261233332063234 4015057 19 17274550944036022696 4058900 60 18187931612807461827 465052 167 9799402351915443341 474 4 16950569887040611400 58260988 647 16844747424563659047 633830 44 17988060288913718861 6669772 16 17916846028831118810 > 578.97 11.44 3.9 1.88 2.94 4.94 0.07 -8.2 -8.03 2.3 0.31 -2.35 -0.9 0.24 > 1256.853 > 317.8 > 2 5 10 $$$$