46903638 -OEChem-04262414433D 59 62 0 0 0 0 0 0 0999 V2000 -0.0358 -2.7259 1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 0.1020 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.6079 1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -0.6627 -0.4836 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 -2.9249 -0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -1.8390 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -0.9662 -0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -2.7096 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -1.4972 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 0.4931 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -3.6184 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.3693 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3288 1.0219 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 1.8945 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 2.5600 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 -0.1723 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0464 3.0887 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 3.4180 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7013 1.5471 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -2.6605 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -2.5054 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9805 -0.5015 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0035 0.3565 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -2.0217 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 -1.6215 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 -0.5027 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 0.6379 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4547 1.2617 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4428 2.6072 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6042 0.4959 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 3.1870 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7421 1.0756 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7303 2.4212 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -2.3595 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -3.3081 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -1.8544 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -0.8969 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.0782 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 0.1835 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 -4.0587 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -4.4561 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 -0.3450 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 2.8342 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -0.8794 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8299 3.7743 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 4.3445 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5170 2.2027 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 -3.0049 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2170 -1.4283 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0380 0.0995 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -1.8119 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -0.8027 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 -0.1631 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6635 1.3879 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 3.2136 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 -0.5538 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5713 4.2345 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6371 0.4792 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6161 2.8725 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 42 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 6 25 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 46903638 > 1.4 > 1 12 114 89 120 49 133 57 78 138 132 88 135 42 117 11 40 134 123 22 32 112 126 95 83 55 75 81 21 137 85 100 129 136 82 6 43 10 64 50 91 104 109 106 5 105 51 97 111 94 118 84 122 101 73 53 26 125 54 17 96 47 98 65 93 131 62 25 9 66 28 30 103 71 67 23 44 31 130 52 45 56 13 99 68 90 110 48 24 3 115 18 34 74 107 124 92 113 19 128 102 127 16 39 2 79 61 76 80 59 20 27 87 15 33 60 37 121 58 116 38 70 69 14 63 119 72 35 41 36 46 77 4 86 29 7 108 8 > 46 1 -0.57 10 0.41 11 0.3 12 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.04 21 0.84 22 -0.15 23 -0.15 24 -0.14 25 0.5 26 0.78 27 0.42 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.9 42 0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.47 50 0.15 51 0.15 52 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 7 -0.49 9 0.27 > 11 > 10 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 6 12 13 14 15 17 18 rings 6 13 14 16 19 22 23 rings 6 28 29 30 31 32 33 rings 6 5 6 20 21 24 25 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02CBB15600000001 > 80.5374 > 50.822 > 10190108 129 16950277391794653496 10280341 67 18201709700157482896 10533779 1 18272081717031927312 12013929 112 18129119913302030078 12098696 120 18272094893732394050 12522641 24 17750512867158927459 12522641 68 18060700611071939367 12838862 33 18060129934239243048 13248334 5 18124881153215942831 14117953 113 18342746208826492628 14747282 540 18409172117250480964 15131766 46 18341885316827957863 15350500 55 18409731742676687245 15840311 113 18339646641875491567 15890870 6 18413671313844548200 16087824 20 18410293619316215028 19302320 297 18333733528977373196 20691028 202 18266457792639180708 21585482 111 18409448047244732565 21647283 7 18114751537150555817 23516275 100 18335422340188947141 24771293 8 18333449846724582591 2851757 15 18408890637566780579 4169191 19 18341898459908223737 4258327 124 18201720648778076199 4760202 70 10015579558900687954 5372103 7 18412265021688268969 54039377 194 7853571318625023937 58260988 647 9871742495410566727 6698420 124 18041277772710896626 99344 41 18410576184808164301 > 641.59 35.44 4.51 1.3 34.04 0.55 -0.06 -41.26 4.64 -0.38 -1.68 -0.13 0.64 -1.1 > 1382.808 > 349.6 > 2 5 10 $$$$