9595043 -OEChem-04242421543D 64 67 0 0 0 0 0 0 0999 V2000 -7.0104 3.2821 -0.9202 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -2.0984 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8425 -0.3154 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -1.3929 -1.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8790 1.5068 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3410 -0.6580 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3969 1.3183 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 1.0247 -0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 0.4391 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 0.0059 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 1.2266 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 1.7498 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.2104 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8921 0.0050 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 2.0943 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.1492 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1706 1.7345 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 1.5861 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.6572 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -0.9457 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 0.5097 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 -0.0509 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8620 -2.5693 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 2.9952 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -0.6634 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1136 -1.0900 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1512 -0.1757 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6000 -2.3810 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6377 -1.4667 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6381 1.4082 1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 1.1262 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -0.3193 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3823 -3.9496 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 0.8081 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 -2.2825 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7243 0.8048 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1146 -3.1080 -2.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0438 0.4375 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 3.1708 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 -0.8451 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 2.2972 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 -1.7325 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1296 2.0221 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 3.7389 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -1.3723 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1420 -1.0055 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7646 0.6755 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9906 -3.2326 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6231 -1.6005 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 2.3248 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6233 1.8355 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 1.7583 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9356 -4.2872 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0489 -3.9870 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5657 -4.6537 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 -1.3189 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 -2.8053 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 1.3006 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3358 1.6473 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8940 1.0882 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -3.2786 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -2.6032 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 -4.0766 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7491 1.2947 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 35 1 0 0 0 0 3 22 1 0 0 0 0 3 36 1 0 0 0 0 4 32 2 0 0 0 0 5 38 1 0 0 0 0 5 64 1 0 0 0 0 6 38 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 58 1 0 0 0 0 10 34 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 24 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 21 30 1 0 0 0 0 21 34 1 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 23 33 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 52 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 38 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > 9595043 > 1.2 > 4 13 10 15 6 14 7 16 2 8 11 5 12 3 9 1 > 53 1 -0.08 10 -0.51 11 0.05 12 0.17 13 0.09 14 0.1 15 -0.15 16 -0.15 17 0.46 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.09 22 0.08 23 -0.14 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.54 33 0.14 34 0.3 35 0.28 36 0.34 38 0.66 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.06 58 0.37 6 -0.57 64 0.5 7 -0.58 8 -0.57 9 -0.37 > 12 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 5 6 38 anion 3 7 8 17 cation 5 1 8 12 17 24 rings 6 11 13 15 16 18 19 rings 6 14 23 26 27 28 29 rings 6 20 21 22 25 30 31 rings > 38 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 009268A300000004 > 118.042 > 71.121 > 10100884 174 18041842939411248923 10162869 55 15502374526578832752 10258705 36 18341620274412959423 10533779 47 17846223228226326351 10580692 12 18410573993863133994 11456790 92 17203325589673296737 12013929 94 18334012809256898555 13740195 50 18410288142810419649 14918687 75 17385722521353880448 15065858 18 18335414630937758624 15247644 1 16008746901010016672 15274700 256 18260545662291230057 15392192 104 18113894949621874474 15461852 350 17313104130001028877 15510794 2 18410856538977654754 19315958 150 18131628972908587262 19611394 137 18410576215268568089 20105231 36 18409168779928489610 20156587 128 11959741464825662012 21360443 89 18114459055127063979 232437 2 18260827099077484544 2835820 33 18333449859066061219 3092352 35 17676201365891089218 335507 130 18411415141943832748 3991529 128 13973969814383067891 44280117 145 18114178615259246645 57303763 39 18262238932205760154 5937810 71 10953725696549091591 9663363 56 12107786311764530444 > 736.6 50.56 3.34 1.34 33.05 1.29 0.3 20.99 -15.04 -8.46 0.85 1.75 0.54 7.31 > 1579.325 > 407.8 > 2 5 10 $$$$