60192375 -OEChem-03282419063D 69 74 0 1 0 0 0 0 0999 V2000 2.3169 3.1199 -1.9071 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 3.7546 2.7877 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5216 1.7998 2.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 3.7353 -2.6727 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 3.1425 -2.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -3.6637 -1.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 0.7956 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -3.9773 1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.5184 -1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -1.0251 -1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -3.3632 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -0.8366 -0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.2406 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 0.3875 -2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 1.0886 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -1.4812 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.5124 -2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.3868 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 -2.3371 -0.8745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1963 -1.8965 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -3.0915 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -3.4966 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -0.2662 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -1.4063 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 3.8490 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -4.4869 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -3.8127 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -2.1185 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -3.3045 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 4.7663 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 3.5073 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -0.1630 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 4.0828 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 5.3417 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 5.0000 2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 -0.8933 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 1.2305 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -5.1860 2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 -0.2304 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 1.8935 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6308 1.1631 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -0.1894 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 0.7540 -3.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.7690 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 1.0112 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.3933 -2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -1.2716 -3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -2.3763 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -4.4454 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -3.3108 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -0.4792 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 -4.6264 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -4.3004 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -5.3740 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -4.7302 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -1.7315 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -1.8474 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 -4.3988 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 5.0483 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 2.7919 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 6.0553 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 5.4476 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -1.9794 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 1.8521 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -5.5880 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 -5.9417 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -5.0022 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2413 -0.7985 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 2.9786 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 33 1 0 0 0 0 3 41 1 0 0 0 0 6 22 1 0 0 0 0 6 58 1 0 0 0 0 7 23 2 0 0 0 0 8 29 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 23 1 0 0 0 0 12 32 1 0 0 0 0 12 57 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 39 1 0 0 0 0 36 63 1 0 0 0 0 37 40 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 41 2 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 M END > 60192375 > 1 > 1 80 44 32 35 118 64 116 73 122 108 110 103 33 72 84 85 115 101 39 88 86 71 63 34 106 60 53 125 69 107 58 117 87 61 98 79 93 74 120 82 6 27 123 94 45 17 12 24 56 3 37 50 20 124 65 55 14 89 38 111 48 51 70 4 49 22 96 76 104 59 99 23 47 67 13 57 114 36 30 90 19 5 113 105 11 8 52 109 91 2 29 121 81 66 68 54 62 31 41 126 92 21 102 75 46 43 100 78 97 9 112 83 95 77 7 119 25 16 40 10 26 42 28 15 18 > 53 1 1.45 10 -0.66 11 0.05 12 -0.55 13 0.16 14 0.31 15 0.31 16 -0.16 17 0.3 18 -0.33 19 0.48 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.01 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.19 30 -0.15 31 -0.15 32 0.12 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.65 40 -0.15 41 0.19 5 -0.65 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 -0.68 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.57 8 -0.36 9 -0.75 > 8.2 > 14 1 11 cation 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 16 18 20 21 rings 6 10 13 16 17 18 19 rings 6 20 21 24 27 28 29 rings 6 25 30 31 33 34 35 rings 6 32 36 37 39 40 41 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396767700000001 > 108.2611 > 71.251 > 10439779 11 18197789799755221097 11028528 32 18052250992675499797 11070050 100 18264499562039864549 11331351 85 18124317095160225062 11763715 3 16479888908922900311 12788726 201 18121213187453118878 13008946 282 18413108351877209305 14705955 166 16099604791137436467 14739800 52 18057603372662006789 14849402 71 18188508933267632141 14955137 171 18263653861357051863 15347590 135 17823126836362169426 15475509 84 18121500150685669132 16096371 109 18263359360371922345 16989378 47 11097843069407514753 21591340 35 18269564990602647592 21796203 349 18116729425462121299 3552219 110 18117850898111860350 376196 1 17628934600660784900 44802255 64 12965118464540171242 4616759 239 17105062038495534194 508180 173 18125471758741850780 6703917 75 17465973830692934684 79837 15 17470999754568066674 9981440 41 17396678244166000530 > 783.79 12.56 8.98 2.94 25.17 4.98 0.04 -0.68 -11.86 -14.51 -5.03 -0.55 1.21 -4.06 > 1709.964 > 433.9 > 2 5 10 $$$$