24792594 -OEChem-03292403303D 85 89 0 1 0 0 0 0 0999 V2000 -0.7328 1.5367 1.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 0.2875 0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 -2.3713 3.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -0.6532 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 -1.7213 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 -3.1708 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -1.7177 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 -0.5736 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 -2.0190 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -0.5698 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4414 -3.0658 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9914 -1.6199 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -3.0622 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 0.4902 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 0.4504 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 1.5246 0.6707 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3934 0.4162 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 2.9107 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -1.0186 1.3502 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2959 -1.3026 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -1.3403 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 4.0346 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -2.3038 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 -1.5806 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -1.0480 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -2.3230 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -1.6009 -3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -2.5907 -3.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 4.3821 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 4.7243 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 5.4193 -1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 5.7615 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 6.1088 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -2.3939 4.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0834 -1.6532 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 -4.1318 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -1.6474 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -0.6262 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 0.3893 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -2.1528 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -2.1045 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -0.6562 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 0.3951 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 -3.1576 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -3.8935 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5904 -2.4217 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4328 -0.6708 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -3.1527 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 -3.8895 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 0.4227 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 1.4552 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.5069 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 0.5876 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 1.4817 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 1.3135 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -0.5406 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.6385 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 3.1411 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 2.9035 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 1.0351 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -1.8003 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -0.2963 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 -0.6325 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -2.3343 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -2.0505 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.3116 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 -2.5452 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -0.8156 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -3.0909 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -1.3599 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.8630 -3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -0.5960 -3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -0.3082 3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -0.7800 3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 -2.5305 -4.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -3.6121 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 3.8505 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 4.4678 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 -2.6248 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 5.6894 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 6.2992 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 6.9164 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -2.1695 5.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -1.6836 5.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 -3.3943 5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 54 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 2 60 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 3 79 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 22 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 61 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 27 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 28 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 31 1 0 0 0 0 29 77 1 0 0 0 0 30 32 2 0 0 0 0 30 78 1 0 0 0 0 31 33 2 0 0 0 0 31 80 1 0 0 0 0 32 33 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 M END > 24792594 > 1.2 > 1 17 23 15 37 30 52 20 7 16 44 47 42 32 45 48 22 26 46 31 25 18 6 10 29 39 12 51 21 34 8 4 24 14 13 33 50 11 38 5 27 41 43 49 36 19 28 40 35 9 2 3 > 24 1 -0.9 15 0.27 16 0.27 17 0.27 18 0.14 19 0.27 2 -0.9 22 -0.14 25 0.27 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.27 54 0.36 60 0.36 77 0.15 78 0.15 79 0.36 80 0.15 81 0.15 82 0.15 > 15.4 > 12 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 20 23 24 26 27 28 rings 6 22 29 30 31 32 33 rings 6 4 5 6 8 9 11 rings 6 4 5 7 8 10 12 rings 6 4 6 7 9 10 13 rings 6 5 6 7 11 12 13 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 017A4E1200000001 > 61.8296 > 73.415 > 10554248 39 18127122195222014031 10842077 115 17341786964853547130 11763715 3 18041555815976933352 11991303 11 17762354517142597957 12128747 34 16486139353479812139 12160290 23 17977110050295808480 12788726 201 18115878394966610304 12977781 61 17553456126055755898 14114206 34 18042425563522324994 14117953 113 18267303128846944553 15324884 4 17414975991075034064 15484559 13 17974290134268755716 15815584 197 18047154657844943064 1813 80 18412544314415359401 21716022 299 18124622982688997757 22440779 20 17273990038503228352 23559900 14 18200037386184805099 4017518 198 16607137116477590850 5223283 242 17971443352888120597 550186 83 18340757222161834186 613672 6 18271509949499460935 6700243 42 18197792015815693846 > 684.76 13.64 8.17 3.72 6.78 20.05 -1.62 -21.09 3.27 0.86 3.11 -8.79 -4.44 0.25 > 1423.489 > 378.6 > 2 5 10 $$$$