69926246 -OEChem-04232420453D 53 56 0 1 0 0 0 0 0999 V2000 2.6595 2.7795 1.0817 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 -0.8120 -1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -2.4595 -0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 -0.9870 1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -0.1775 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.6997 0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 0.0183 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -0.8612 -0.1637 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7646 -0.8765 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 1.1254 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 -1.3352 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3663 -1.5120 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8635 0.4872 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.2118 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 0.5220 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 0.7011 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 1.0319 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 1.3897 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 1.7206 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 1.8994 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 1.7690 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 0.4292 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 2.3202 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 -0.3594 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 1.5316 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 0.1919 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 -2.6382 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 -3.9868 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 0.4500 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 -1.7450 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 -1.6608 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5252 -0.2826 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8298 1.7610 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 1.7721 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -2.4235 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -0.9196 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2515 -2.6026 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4481 -1.3313 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9238 0.7696 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 0.8895 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 0.4230 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 0.2944 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.9074 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 1.5134 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 2.1153 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.0077 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 3.3623 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 1.9620 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 -0.3543 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -2.0274 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -4.3518 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -3.9042 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 -4.7009 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 27 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 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 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 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 26 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 69926246 > 1 > 8 18 5 24 37 21 14 40 27 15 32 25 36 1 3 28 34 38 33 39 42 12 16 10 22 41 23 20 2 29 31 9 11 26 43 7 4 30 19 35 17 6 13 > 35 1 -0.2 11 0.27 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 6 -0.55 8 0.3 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 042AFD6600000008 > 80.7048 > 40.596 > 10258705 36 18114476629543630723 10673678 19 8214136374519485336 11409948 35 18335978676155735431 11505856 67 11019827360246967152 117089 54 17981612564088379910 11719270 70 16200160914924000573 11796584 16 17703232952515119444 12821665 9 8502074259182805545 13533116 47 18412544332038528720 13782708 43 18410568492231340173 14347424 109 17632572769242476416 15183329 4 17846500361428749181 15352257 5 18114181973010697947 15475509 8 17458064828732175621 1979834 28 16774081744106832558 19841028 212 18337671915646721186 20511986 3 13039190277954432757 20567600 234 9439404635689423056 20567600 75 18260261971549374229 21130935 74 18339924917707987459 21304303 94 18187645826068623858 21344244 181 17894634751230780946 21641784 216 14707196687130264965 21682296 61 18408885118644243391 2303208 19 17894342294080403973 23522609 53 18128001734893037817 23559900 14 18261391221704833025 23569943 247 18263922155385119019 23929065 36 14979406058416957971 3004659 81 17489031560353672120 3014965 18 18411978074459116373 328310 630 11097850762300291151 345986 75 17846779586021809048 3472631 163 11025807479209139328 34797466 226 16733267936655270868 3680242 22 18202281407654637582 4072396 5 16486979521971246101 4073 2 18053659463034287032 4325135 7 11674865711086784225 439807 62 18334296423254104670 4435113 14 18041574631733564538 46194498 28 17603863438541731684 465052 167 18272934934033952820 5104073 3 16844444024153045619 513202 73 18337107869896208405 531348 171 18272644654854041029 54039377 194 18341897334695513534 57634706 306 11023821743470557945 70251023 43 18262235522371044400 9831232 110 18187359883909524510 > 553.39 23.33 3.14 1.37 14.23 2.26 -0.06 14.31 -0.66 -8.19 0.71 0.79 -0.15 -0.79 > 1175.537 > 310.3 > 2 5 10 $$$$