70739929 -OEChem-05032417453D 61 64 0 1 0 0 0 0 0999 V2000 -2.5401 -2.2033 -2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -3.6716 0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 3.0230 -0.0350 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9247 1.9105 -0.0450 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4016 -1.0323 -0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 2.5504 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9687 1.6963 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 2.7905 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 1.9854 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 1.5808 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5422 3.0185 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 2.7689 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 0.9157 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -0.4056 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 1.6395 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 1.0288 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -1.2476 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -0.3274 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 1.7342 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -0.9335 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -1.3229 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.9854 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 -0.2325 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 1.1031 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -2.1360 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -2.7983 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -2.8737 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 -0.9187 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -1.2643 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -4.3924 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 3.5131 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 1.9543 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 0.6230 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 3.6683 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 1.9156 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 1.0642 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 2.3334 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 2.4871 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 0.9141 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4722 3.8218 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4496 3.2022 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 2.0691 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 2.2566 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 3.6973 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 3.0394 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 2.6848 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 2.7799 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -1.9807 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -0.7537 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -1.9368 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 1.6625 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -3.3420 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9464 -0.2040 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 -1.6396 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 -1.4477 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 -1.5531 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -0.2641 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 -1.2608 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -4.9734 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 -3.7175 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 -5.1098 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 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 13 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 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 70739929 > 0.8 > 1 139 119 133 87 101 127 141 152 113 61 82 114 89 40 135 99 102 118 149 100 143 4 41 83 97 108 110 105 126 103 131 146 48 16 120 151 138 104 27 147 28 142 136 117 95 154 81 140 125 130 39 124 32 111 70 21 132 60 13 107 3 84 155 72 11 78 129 153 38 123 30 56 93 137 45 76 69 58 96 31 59 47 17 23 12 37 109 2 20 116 92 88 14 115 77 79 80 148 122 35 106 85 24 98 145 57 49 15 42 64 33 68 71 52 74 10 9 7 86 150 91 67 73 144 66 46 29 128 8 51 134 6 121 90 44 26 94 50 65 18 5 34 19 75 43 55 62 112 63 54 25 53 36 22 > 34 1 -0.36 10 0.41 11 0.27 12 0.27 13 -0.14 14 0.31 15 -0.15 18 0.31 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.14 29 0.28 3 -0.81 30 0.28 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 0.27 8 0.27 9 0.27 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 5 3 6 7 8 9 rings 6 16 18 19 20 23 24 rings 6 17 21 22 25 26 27 rings 6 5 13 14 15 16 18 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043767D900000001 > 110.7626 > 45.708 > 10119406 146 18055084168480554358 10688039 33 18120380018977765299 1100329 8 18048873001208965218 11007060 377 18272082773567482257 11115154 58 17699826700580216415 11488393 25 17695074292753608523 11991303 11 18259991439769259415 12156800 1 18122661407047629693 12293681 25 17558857025780877670 12293681 4 18265891539972213239 12422481 6 17985577613017045355 12788726 201 18338501058265179123 13540713 4 18272649100061166864 140371 6 17685496842280423816 14713325 29 18411704309086261315 14790565 3 18123473782637360520 14866123 147 18409449171908777778 14931854 50 18196342950111873317 15064986 266 18411425037970449676 15082195 135 18265891548863127468 15131766 46 15866360227466301636 15276724 80 18195536006480695600 15629462 23 18270392923634037639 15927050 60 18336829671621225482 17138139 8 17699248237109969709 17357779 13 18197770210145288766 17492 54 18266440037492312381 1813 80 17911542070485410782 18365409 1 18409165511737809997 19301676 85 17550968987830895470 20587220 17 16908382524095918137 21033648 29 18265602204994906648 21041028 32 18049726522921442987 21236236 1 18343020008300629524 21344244 181 17702667627275959263 21641784 216 18045516462792181548 23175994 123 18118966042640001762 23227448 37 18409736157829565436 23576562 1 18188507851680361124 3610482 184 18115325431439874044 4058900 60 18051133588684006321 469060 322 16805323318732325983 5104073 3 18342453769124914360 513202 73 18337685220590299450 5171179 24 17701245061161989392 53917941 68 18336255786685680392 59755656 520 18114463370709496038 6669772 16 18125727789958416334 70251023 43 17698708530654390471 > 590.7 12.61 4.91 1.45 17.96 2.42 0.39 -3.69 2.87 -9.31 -0.64 -1.59 0.63 0.85 > 1279.065 > 328.4 > 2 5 10 $$$$