1523396 -OEChem-04232420583D 58 61 0 0 0 0 0 0 0999 V2000 3.3849 -1.2400 1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 2.5074 -1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8352 2.5533 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -3.1440 0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -3.6431 -1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -0.0423 -0.8471 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 0.9638 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 -0.5154 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 1.3346 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -0.4138 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 1.4367 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -0.1370 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 0.2750 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 1.0599 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -0.6525 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.6187 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -0.1998 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 2.0629 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 1.1436 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -2.0470 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 2.5054 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -2.3510 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 3.4066 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 1.5605 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -2.9960 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -3.5989 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 3.8203 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 2.9016 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -4.0768 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -4.0927 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 0.0605 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -1.5641 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.6667 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 2.0312 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 -1.1043 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 -0.7340 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 2.4939 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 0.8676 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 0.4599 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -1.1621 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 0.4395 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2833 0.6809 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 2.9571 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8411 3.1304 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 4.1679 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 0.8558 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -4.1594 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -4.2340 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -3.3974 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 3.3810 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 4.8641 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 3.2330 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 2.0227 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -5.0751 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -3.7745 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -3.0928 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -4.3949 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -4.7839 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 53 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 1523396 > 1 > 1 25 11 6 18 15 24 14 19 26 16 17 21 3 12 8 4 20 7 10 22 9 13 5 2 23 > 32 1 -0.28 10 0.27 11 0.27 12 0.41 13 -0.14 14 0.27 16 0.08 17 0.14 2 -0.53 20 -0.09 21 0.28 22 -0.04 23 -0.15 24 -0.15 25 0.81 26 0.18 27 -0.15 28 -0.15 29 0.28 3 -0.68 4 -0.43 45 0.15 46 0.15 5 -0.57 50 0.45 51 0.15 52 0.15 53 0.4 6 -0.81 7 -0.81 8 0.27 9 0.27 > 8.2 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 cation 1 7 cation 5 1 15 17 20 22 rings 6 13 15 16 17 18 19 rings 6 18 19 23 24 27 28 rings 6 6 7 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00173EC400000001 > 75.2697 > 55.946 > 10006869 2 17331124304661190669 10674148 151 18201162140042989236 1100329 8 18336535080531297690 11513181 2 18129943511108549390 12390115 104 17975132355869849228 12422481 6 17971488535369516435 12788726 201 17326907668820765428 13140716 1 18190160464853367034 13383661 66 10420723891591354202 13583140 156 17975409115077788917 14178342 30 18117839021561637092 14400156 188 17974301923774869835 14705955 166 17191760085150233016 14790565 3 18190457345746913484 14955137 171 18195815059491652814 15324884 4 17242428561158597278 15420108 30 18271516572201719126 15475509 8 18059021558484848214 20511986 3 17916000423128443653 20739085 24 18261961734441716972 21197605 99 18337679715233652835 21421861 104 18270122288426508729 21756936 100 18057597879515328132 21796203 349 17903946386283452770 23559900 14 16844177736270507997 283562 15 17688013637239106750 3178227 256 18334579006490705000 3633792 109 18263901329647103493 392239 28 17835242620558445801 474 4 18338790212596136748 5104073 3 18338808832165504337 653340 110 18194406821277267267 9896288 288 18122912194219544898 > 578.08 10.47 5.92 1.45 12.32 4.42 -0.13 -11.77 6.04 -0.96 1.59 0.7 -0.08 -1.61 > 1251.042 > 320.4 > 2 5 10 $$$$