69895287 -OEChem-05052402163D 54 58 0 1 0 0 0 0 0999 V2000 -6.4570 1.3229 -0.4699 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 -2.3183 0.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 1.6984 -1.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 0.1193 -0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -2.3681 1.8598 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 -2.8652 1.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 0.7556 -3.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 1.8668 -0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6418 -1.4587 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 2.7650 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.5050 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -0.7156 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.3873 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.8142 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.7753 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -2.6533 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 2.5622 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 3.7962 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -0.8673 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 0.6193 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 -1.4611 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -2.6339 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -3.0076 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -0.0986 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 3.3907 2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 4.6247 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 4.4218 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 1.3281 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 -0.7524 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 -2.9688 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -3.3424 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 0.6422 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 -3.3231 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 0.8870 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 2.2487 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 3.3693 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 2.4922 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 1.7037 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 1.7627 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 3.9939 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -1.5440 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 1.1742 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -2.5481 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -2.4740 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -3.0220 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -0.1509 -4.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 3.2328 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 5.4304 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 5.0674 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 2.4139 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2798 -1.2859 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 -2.9767 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 -3.6170 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 -3.5885 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 12 2 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 7 14 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 17 39 1 0 0 0 0 18 26 2 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 41 1 0 0 0 0 20 28 1 0 0 0 0 20 42 1 0 0 0 0 21 29 2 0 0 0 0 21 43 1 0 0 0 0 22 30 1 0 0 0 0 22 44 1 0 0 0 0 23 31 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 28 50 1 0 0 0 0 29 32 1 0 0 0 0 29 51 1 0 0 0 0 30 33 2 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 69895287 > 0.8 > 1 81 148 41 163 11 102 58 131 179 54 25 104 65 86 118 17 135 63 159 98 173 154 72 107 109 132 47 138 19 145 141 153 139 97 80 9 149 78 74 82 121 43 22 133 88 175 30 140 125 62 142 113 48 122 143 13 172 75 137 117 130 111 77 95 55 71 92 174 20 169 182 15 90 144 183 116 156 146 184 123 52 165 26 185 73 39 108 10 68 124 160 60 37 40 114 152 157 45 91 105 127 51 32 119 94 29 50 136 27 16 76 35 7 38 180 115 79 84 162 67 164 53 103 87 181 167 89 129 12 101 96 61 21 36 112 151 3 34 128 147 42 56 66 106 64 110 24 158 4 5 44 150 176 186 59 178 18 33 99 166 69 49 177 70 168 6 2 155 134 120 126 46 23 8 93 161 57 31 170 83 85 171 100 28 14 > 49 1 -0.19 10 -0.14 11 0.17 12 0.36 14 0.72 15 0.05 16 -0.02 17 -0.15 18 -0.15 19 -0.15 2 0.59 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 0.19 33 -0.15 35 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.42 7 -0.62 8 0.51 9 -0.2 > 6 > 8 1 3 donor 1 4 acceptor 4 3 4 7 14 cation 5 2 5 6 9 11 rings 6 10 17 18 25 26 27 rings 6 15 20 21 28 29 32 rings 6 16 22 23 30 31 33 rings 6 4 7 12 14 19 24 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 042A847700000001 > 107.2975 > 40.599 > 1100329 8 17904768782125979609 11331351 85 17980193093980418967 11552529 35 16462745483200888600 11582403 64 17985555695455931967 11725454 13 18056488467892469957 12522641 24 18410865382478978171 12788726 201 18050865324963017726 13583140 156 18126860510431333511 13615921 28 18196363720057095621 14068700 675 18120656825029300888 14955137 171 18199745847461832686 15131766 46 17128696277521959626 15968369 153 17914874484687630042 161222 10 16687966622687356504 17980427 23 17702379555656586953 17980427 26 18126549344139925684 20642791 239 16953984927370835614 20764821 26 18124043321339665561 21033648 29 17763747989169619145 21304303 172 17908989807370344330 21475661 188 18127129895143976381 21860390 5 18272082790562078835 23419403 2 18117250615331894694 23559900 14 18333730204709349275 238 59 17130164219374761449 3298306 158 18268149936164023344 35225 105 17179655561096272128 5265222 85 17756446103065224548 56638632 10 17982419858666781976 5895379 119 17343802386857783305 59444896 2 17396184198730787478 > 641.96 8.48 6.21 2.53 13.19 4.13 1.23 -1.1 -0.09 -7.71 -3.97 -1.12 0.46 0.03 > 1428.106 > 341.5 > 2 5 10 $$$$