60130065 -OEChem-03282413263D 61 64 0 1 0 0 0 0 0999 V2000 -1.2689 0.6722 2.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -0.4528 -2.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 1.6634 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 2.3041 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 2.9869 -0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 0.5386 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 3.2331 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 -2.4397 -1.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -2.0509 0.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8958 1.3289 -1.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 -1.0676 0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6597 0.4480 0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8187 -1.6363 -0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2815 -1.4457 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -0.7024 0.2177 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4358 -0.6436 -1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7930 0.7279 -0.6734 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0796 0.9897 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 0.7877 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 1.2799 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -1.1899 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 -0.2947 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 1.6276 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 1.0886 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 0.8536 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -3.0816 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -2.5313 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -0.8320 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 1.8955 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.2820 -0.4655 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7931 -0.0118 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 1.3481 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -3.1113 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -1.5627 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -2.5218 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2406 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -2.5289 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.9127 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -1.0823 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 1.5270 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -1.2129 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -2.2181 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 1.6220 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 0.1167 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -3.8539 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -2.6698 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -3.5940 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 -1.7570 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 -3.3151 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -2.9685 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 3.2091 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -2.6929 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -0.4052 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 1.5678 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9023 1.4515 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 1.9711 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 -2.7937 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -4.1675 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -3.0285 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 3.6026 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -3.3901 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 23 1 0 0 0 0 5 51 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 60 1 0 0 0 0 8 30 1 0 0 0 0 8 61 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60130065 > 0.8 > 2 25 9 20 8 11 15 28 35 29 24 36 30 12 21 22 10 33 18 3 16 7 34 27 31 14 19 13 32 4 17 1 37 23 26 6 5 > 39 1 -0.68 10 -0.8 12 0.4 13 0.27 15 0.14 16 0.28 17 0.12 18 0.45 19 -0.12 2 -0.68 20 0.49 21 0.14 22 -0.14 23 0.05 24 0.03 25 0.57 26 0.27 27 0.27 28 -0.14 29 0.08 3 -0.57 30 0.42 31 -0.15 32 -0.15 4 -0.57 43 0.4 44 0.4 5 -0.53 51 0.45 53 0.15 54 0.37 55 0.37 56 0.15 6 -0.57 60 0.45 61 0.4 7 -0.53 8 -0.68 9 -0.81 > 4 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 17 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 cation 6 11 12 13 16 17 18 rings 6 11 12 14 15 19 20 rings 6 15 19 21 22 23 24 rings 6 22 24 28 29 31 32 rings > 33 > 4 > 3 > 0 > 0 > 0 > 1 > 175 > 0395831100000002 > 106.7858 > 91.46 > 10622 236 17916279762815591678 10835480 77 18410848901908916292 11135609 12 17969515972864681787 12107183 9 17983305828625449848 12236239 1 17989203720534055565 12788726 201 18129937863310554481 13140716 1 18340498797719895050 13224815 77 18131077077246248704 13533116 47 18202280295358295536 13782708 43 17676776439387726379 13811026 1 18409724080265360982 15183329 4 18340201899531507102 15196674 1 18411419548400890886 15361156 5 18114196241319193188 15420108 30 17121432640908406552 15788980 27 17918275367829315982 17349148 13 17988646272449311250 17492 89 18340492265402341282 17844677 252 18341620342857343094 19958102 18 18113891680777670111 200 152 17917989494568710789 20028762 73 17988637429465831046 20511986 3 18059275648333282732 21033648 144 18408598167093743868 21033648 29 18199456839259690856 21033650 10 16660638510592289284 21279426 13 18408038494163484847 22393880 68 18186794785934229234 23559900 14 18411696603967225392 3004659 81 18334014952725420102 335352 9 18338800018006006165 34797466 226 15626221347188700016 3633792 109 18341041905816446061 4015057 19 18272360993164457433 404807 14 15403048794468495719 4073 2 18261678168258577018 4144715 1 18261682566073239307 460360 51 18338535104570875108 5081480 168 15719398372866690238 5104073 3 18341897389838589578 5283173 99 18261105279556036941 59755656 215 18261954033886978542 9709674 26 18336269053903000298 9981440 41 17548686843719361728 > 622.21 14.46 3.32 1.27 4.62 0.84 0.05 2.95 1.65 1.97 -0.57 -1.4 0.16 1.24 > 1361.887 > 333.4 > 2 5 10 $$$$