40990883 -OEChem-04192420423D 55 58 0 0 0 0 0 0 0999 V2000 0.9701 3.1280 0.8330 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 0.9670 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 0.2030 0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 3.7404 1.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -4.8608 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -5.3808 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 1.0248 0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 2.2995 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 0.7195 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 2.0081 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 2.1054 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 -0.2912 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 2.0837 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 -0.3528 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.6603 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.6969 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8409 -1.1607 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 -0.4180 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 1.5897 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 3.2189 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 0.8941 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 3.1091 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 2.9542 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -1.2135 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -0.8650 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 -2.1568 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 -1.4143 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.0499 -2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 0.4981 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0481 -2.2836 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -2.5864 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -2.2380 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -3.0988 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -4.5302 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 2.9900 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 1.9472 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 0.9727 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4964 0.9886 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 4.1901 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 1.1437 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 3.6786 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 -0.8318 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.2153 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1713 -2.8421 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7474 -1.5274 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 -0.1191 -2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 -1.0779 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 -1.8776 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 0.1297 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9219 1.5240 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6729 0.5596 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7359 -3.0594 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 -3.2401 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 -2.5944 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -5.8279 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 34 1 0 0 0 0 5 55 1 0 0 0 0 6 34 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 3 0 0 0 13 16 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 37 1 0 0 0 0 17 26 1 0 0 0 0 17 28 1 0 0 0 0 18 27 2 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 23 41 1 0 0 0 0 24 31 1 0 0 0 0 24 42 1 0 0 0 0 25 32 2 0 0 0 0 25 43 1 0 0 0 0 26 30 2 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 M END > 40990883 > 1 > 2 38 16 63 87 23 82 33 86 29 43 45 36 85 59 89 28 11 8 47 83 42 73 51 10 32 52 64 76 31 26 18 19 65 58 46 6 24 61 44 53 39 40 84 5 3 50 55 30 49 35 81 1 25 69 78 13 67 22 37 34 80 62 54 77 75 20 12 4 74 57 41 72 21 48 71 14 9 56 7 68 66 60 88 70 79 15 27 17 > 47 1 -0.24 10 -0.2 11 0.36 12 0.12 13 0.12 14 -0.02 15 -0.11 16 0.62 17 -0.14 18 -0.14 19 -0.3 2 -0.57 20 -0.15 21 0.57 22 0.77 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.09 34 0.63 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.57 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 34 anion 5 1 8 13 16 22 rings 5 7 10 19 20 23 rings 6 12 17 18 26 27 30 rings 6 14 24 25 31 32 33 rings > 34 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 027178A300000002 > 116.8787 > 55.88 > 10319926 262 14620516774639950613 117089 54 17910399390168483358 11763715 3 18192174632258570668 12596602 18 17846505854364841169 12623949 98 18339932532516068678 13533116 47 18341897411123794096 13553639 21 18261115145223478803 1361 2 18409448124131851834 13692114 37 18267296712059289584 13782708 43 18113613499739935261 14394314 77 18342745130827021217 14556957 393 13190325869454021791 15347590 135 18059848519967783144 15448158 91 18190175686080840050 15510800 12 18040159530229309946 17492 89 18339359639734526888 17909252 39 18337116661915400466 18365409 1 17831587840299106108 19315092 285 18131354077257531840 19319366 153 18269549615147313916 21197605 99 18335420227116699714 21623969 137 18187078507173476437 23569914 152 17761737739186489253 23572383 38 17967537912649338163 25222932 49 18200308943443843469 25269216 80 15719686415724114633 314194 84 18340483456497906445 437795 96 18043823184662730891 4435113 14 17823432637674753379 50009960 94 17897423027104525610 86090 222 17967540081539296538 9555976 147 17416697851858646491 > 659.26 18.67 6.04 1.55 22.66 6.45 -0.24 10.73 1.52 -10.19 0.8 2.76 -0.1 -0.13 > 1432.071 > 361.8 > 2 5 10 $$$$