41046055 -OEChem-04242403043D 63 66 0 1 0 0 0 0 0999 V2000 5.3178 -2.0096 -0.3401 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3814 -1.6289 1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 0.5239 -1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1853 1.6390 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.6320 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 2.1284 2.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 2.5376 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0602 -0.1462 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 0.4186 0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4998 -0.3515 0.4571 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1709 -2.3302 0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3131 0.5374 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 -1.4766 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8113 0.2725 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1680 -2.8376 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 0.4933 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -0.2940 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 0.3268 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 1.3860 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -0.9447 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -0.0977 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 1.1737 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -1.1569 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -0.2015 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -0.3191 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -0.4540 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 0.2355 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9508 -1.5016 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9626 -0.1675 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 -2.2311 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2061 0.4562 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 1.7435 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 3.4984 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3533 -1.5902 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3901 -0.2641 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5474 -0.4961 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 -3.2115 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3760 1.4998 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2968 0.7361 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.3121 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 -1.9919 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8313 0.3901 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6538 -0.3771 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9693 1.2515 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1003 -2.0216 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 -3.3812 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3202 -3.5083 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 -1.2051 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -0.5211 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -1.8001 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 2.0050 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -2.1546 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -0.6112 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -0.0892 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -0.2131 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1151 -3.2668 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 1.4918 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2825 -2.1369 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3460 0.2178 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 4.4500 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 3.6851 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 3.0688 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 3.1023 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 32 1 0 0 0 0 6 63 1 0 0 0 0 7 32 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 26 2 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 57 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 41046055 > 1 > 1 127 19 135 134 51 48 123 82 136 52 80 93 86 115 122 32 128 101 121 78 140 146 109 126 139 73 88 79 141 144 120 49 95 83 91 125 70 149 130 92 69 114 17 34 132 110 116 65 117 103 46 94 111 36 21 107 137 43 108 131 42 28 63 18 148 59 89 99 150 15 96 45 113 13 145 30 104 133 35 84 53 22 74 124 39 60 97 143 33 119 54 129 77 106 61 26 62 81 64 47 75 147 138 16 85 142 7 112 29 40 72 100 90 44 38 25 105 102 50 14 67 71 41 55 56 98 2 57 66 24 37 23 6 76 118 10 12 20 68 9 11 31 87 58 27 5 4 3 8 > 42 1 -0.08 10 0.28 11 0.28 12 0.3 13 0.3 16 0.57 17 0.34 18 0.08 19 0.08 2 -0.56 20 -0.15 21 0.03 22 -0.15 23 -0.15 24 -0.09 25 -0.18 26 0.33 27 0.2 28 0.04 29 0.23 3 -0.36 30 -0.15 31 -0.15 32 0.66 33 0.28 34 -0.15 35 -0.15 4 -0.57 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 63 0.5 7 -0.57 8 -0.66 9 -0.57 > 10.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 32 anion 5 1 9 26 28 29 rings 6 18 19 20 21 22 23 rings 6 2 8 10 11 12 13 rings 6 28 29 30 31 34 35 rings > 35 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 0272502700000001 > 106.2208 > 61.053 > 10 15 17775568633011570775 10076449 9 18334297565519953670 10162869 55 16558742422029974685 10190206 1 10809332340078024255 10533779 1 14619973500359676587 106641 1 18408323293476284182 11456790 92 17704069582380166266 11672396 167 18188776180305750307 12013929 2 18411980227065692389 12539745 222 18342179908144621896 12664476 115 17703788103230015361 13673619 4 18411135836110371916 14150022 121 18130230354862892825 14344974 52 10663807573841991851 15064986 96 17417819465124181798 15183329 4 12396569751018290295 15247644 1 15864074264607362539 15419008 145 17489311837028921729 15510794 2 18335983082006074591 18335252 98 18259985942833937254 18608769 82 18408039611245586110 19611394 137 18408044013302221360 20105231 36 18409732829689217422 20721686 124 9655581807846268160 21267235 1 18040718056566791820 21792961 116 18058159537252734086 22149856 69 18060698412696762802 23569943 247 16882713325960783194 3178227 256 18131633387560279086 3383291 50 17894916247360827627 3633792 109 9871476426444324716 45266715 3 8358269171988583936 6058803 2 15981695766904183548 9953998 17 18343867723856575527 > 678.96 32.25 2.7 1.52 7.71 0.86 -0.4 -18.94 -10.36 1.32 0.13 0.43 0.8 2.04 > 1439.431 > 382.2 > 2 5 10 $$$$