1053577 -OEChem-05241319213D 61 65 0 0 0 0 0 0 0999 V2000 -8.4152 -0.9359 -0.6973 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2653 -2.5755 0.1353 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5240 -0.7428 1.2769 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.1695 3.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 -3.0092 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -0.5353 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -0.7659 1.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 0.5620 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 0.2215 -0.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 -0.5987 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 -0.0312 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -1.3390 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.7757 2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -0.3298 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -0.3020 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -0.3947 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 -0.8536 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 0.4106 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 -1.4330 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.8001 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 -0.6483 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -0.9981 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 0.6160 -2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 0.0865 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 2.4099 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 2.4108 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 -1.2147 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7670 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 3.6491 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 3.6483 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.7739 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 4.2677 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 -1.3351 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 4.3124 1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3980 -2.3787 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 -3.3742 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 0.4190 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -1.1274 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 -0.1460 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 1.0412 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -2.3931 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.3135 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -0.3280 3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -1.8251 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -1.4396 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 0.8499 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -2.3682 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 1.1907 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 0.2577 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 2.0631 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 4.1459 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 2.2914 -3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 1.8565 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 0.7384 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 5.2334 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -0.3902 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 3.5793 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 4.8134 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 5.0571 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 -2.4025 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3786 -4.3507 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 15 2 0 0 0 0 5 28 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 28 33 2 0 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 1053577 > 1 > 15 76 30 89 36 56 32 58 53 28 54 46 23 52 37 101 92 31 72 62 99 39 69 44 82 100 95 27 12 20 10 29 38 7 47 59 102 24 88 98 65 18 48 43 78 94 13 96 93 66 77 25 90 86 45 22 16 14 55 80 42 71 35 61 51 83 34 87 68 50 85 70 8 97 74 57 40 60 84 19 33 67 81 4 79 73 41 11 5 1 63 2 21 75 26 91 49 17 6 9 3 64 > 47 1 -0.34 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.71 16 -0.24 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.02 21 -0.14 22 0.29 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 1.16 28 0.14 29 -0.14 3 -0.34 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.01 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.84 60 0.15 61 0.15 7 -0.66 8 0.59 9 -0.71 > 7.2 > 9 1 4 acceptor 1 5 acceptor 1 6 cation 1 9 acceptor 5 5 28 33 35 36 rings 5 8 9 16 19 22 rings 6 14 17 18 21 23 24 rings 6 20 25 26 29 30 32 rings 6 6 7 10 11 12 13 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001013890000000F > 109.1738 > 45.674 > 10165383 225 15864068776240498234 11115154 58 18410860919048030416 11331351 85 17846490413767611505 11720765 8 18411419548813367764 12166972 35 18343864419992470776 12373685 5 10231753350231513513 14068700 675 18271247115171555208 14931854 50 17604144831275259662 15338160 23 8932417621642846322 15419008 47 18113897139712239461 15629462 23 18265342715743553993 20465049 17 18040149617413421066 20775438 99 17908117117355649543 21365058 113 18408323284902680893 21792961 116 17531537477799006706 221357 26 18114179730979441732 22224240 67 9439394723047335122 23536364 44 18115024074722128132 23559900 14 18341606075028805131 249057 3 18410009961646857095 340366 18 18342450482678951758 4066623 53 18259987063789046132 437815 12 18410009905969836548 4403749 210 8934128456553890806 46194498 28 18114177570584492412 4625314 4 18337946897039075103 484989 97 17967542310854176227 508180 173 18187641375855290121 57527452 28 17346604045744485078 5776283 40 16226626172926510228 59521099 67 18131063870602583865 > 687.38 19.17 4.34 2.23 21.54 5.35 -0.41 -22.44 8.88 -6.21 0 0.17 0.8 0.92 > 1513.408 > 372.8 > 2 5 10 $$$$