40988988 -OEChem-04242407193D 54 57 0 0 0 0 0 0 0999 V2000 -0.5196 -2.4768 1.1493 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 0.5399 0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -0.8199 -2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -2.7152 1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 2.7373 1.4673 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9034 4.5918 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 0.3787 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -1.6948 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -0.9331 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 -0.0512 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 1.2611 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8836 -0.0267 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 1.6076 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.3934 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 1.7018 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -0.0854 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -1.4444 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -1.3528 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -2.3164 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 -1.7415 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -1.8971 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 -1.5345 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 0.4363 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 -3.1063 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 -1.5089 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1496 -2.8607 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 1.1816 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 1.0559 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 2.5466 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 2.4209 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 3.1662 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 3.3333 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4579 -0.2235 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -0.8908 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6232 1.2066 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6124 2.0819 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.7588 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 0.9474 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 2.5796 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 0.8775 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -0.2724 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 -1.4557 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 2.2794 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 2.2450 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -2.2075 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -1.4279 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -1.0295 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -4.0649 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 -0.9227 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -3.5891 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 0.6963 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9857 0.4904 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 2.9029 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 4.2274 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 32 1 0 0 0 0 6 32 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 20 22 2 3 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 1 5 -1 M END > 40988988 > 1.2 > 2 83 25 73 38 8 93 50 11 62 37 105 102 100 109 82 56 12 78 63 57 85 58 65 108 32 52 34 98 30 53 77 87 66 29 72 19 54 21 60 69 47 80 67 96 20 39 59 16 61 13 95 7 89 101 99 92 84 9 55 76 103 64 5 106 70 107 6 23 71 18 35 45 49 91 86 46 28 43 14 104 1 74 97 68 22 51 24 10 27 94 41 88 90 42 79 75 33 36 4 40 81 3 17 31 44 15 48 26 > 36 1 -0.24 14 0.3 15 0.3 16 0.57 17 0.36 18 0.62 19 0.77 2 -0.57 20 0.12 21 -0.2 22 -0.11 23 -0.02 24 -0.15 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.18 3 -0.57 30 -0.15 31 -0.15 32 0.98 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.9 7 -0.66 8 -0.42 9 0.33 > 7.8 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 3 5 6 32 anion 5 1 8 18 19 20 rings 5 9 21 24 25 26 rings 6 23 27 28 29 30 31 rings 7 7 10 11 12 13 14 15 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0271713C00000002 > 85.2573 > 50.81 > 100830 39 18411419493152216316 10290309 65 18338803312900906991 10670039 82 18409728465384486334 10675989 125 17329703229112713477 11135609 149 16198208045356025524 11135609 187 18120085097297935301 11434127 23 18130225926566981580 11578080 2 17387388191755819671 12128747 34 18341057320243062094 12596602 18 17822567308911567576 13402501 40 18201157745019489713 13726171 33 18271251504280271729 13947920 24 18131351882091347953 14028597 1 18040703793423630778 14394314 77 18269559356381535185 14739800 52 18338222778986742802 14856354 85 18264497358743293071 15183329 4 16845577526294440070 15328684 2 17821997706449749440 15347590 135 17895484716969470211 15419008 145 18336816521543746840 15419008 47 18060423560005800304 15968369 153 18130786828195431500 18603816 31 11891879696678219648 19611394 137 17900835047998718011 20511986 3 17677042431122937191 21279426 13 18341618071252154086 21756936 100 18411691115020490486 21859007 373 18272928315916364116 22956985 138 17254002364767732915 23522609 53 17095823065735726246 23569914 2 17625210426308706072 2838139 119 18272080613393344716 392239 28 18336554922842004667 4144715 1 18336274448693861986 44802255 64 17917996126842716382 469060 322 17458345234367265100 5047190 69 18339917225369040432 5104073 3 17895188870409798210 6201320 215 18271801294954810760 77296 10 18339083688260079250 9980921 221 18196963027515430436 9981440 41 18259990366191518355 > 618.1 17.09 4.54 1.38 26.19 2.89 -0.12 4.3 -0.17 -6.89 1.32 0.68 -0.13 1.68 > 1322.547 > 342.8 > 2 5 10 $$$$