69755664 -OEChem-04232404513D 58 61 0 0 0 0 0 0 0999 V2000 -2.7899 1.8355 -2.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 2.0547 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 1.2379 0.5915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 1.9390 -0.5908 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 -0.1978 0.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -3.1398 -1.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 1.0761 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 1.0155 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 2.0494 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 1.9974 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 0.3228 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 1.8612 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.8559 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 1.8124 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 0.6036 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 3.0170 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 0.5992 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6186 3.0126 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -0.1191 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 -0.6735 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1641 1.8038 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.2852 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 1.1246 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.5909 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8858 -1.2077 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7290 1.2022 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 -2.8895 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4827 0.0361 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -3.7681 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -4.9813 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -4.3291 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -5.2748 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 1.2728 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 0.0462 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -0.0120 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 1.1574 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 1.8700 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 3.0843 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 3.0267 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 1.7868 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 0.2884 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -0.7009 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 3.9658 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 -1.1436 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 -0.3313 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0962 3.9505 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.8527 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0669 1.8005 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -2.2607 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 2.0703 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 -1.3850 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 -2.1156 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 2.1700 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5342 0.0965 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -3.5351 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -5.6968 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -4.5096 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -6.2143 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 27 1 0 0 0 0 6 31 2 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 69755664 > 1 > 1 137 22 136 111 130 129 135 71 157 147 117 101 152 26 59 99 60 159 57 155 116 74 56 148 114 16 124 46 70 72 4 51 73 144 139 89 94 110 25 142 55 41 122 38 5 6 52 106 158 62 107 37 162 76 132 90 146 19 65 119 109 20 63 14 79 50 11 9 100 29 145 15 67 44 105 40 149 97 68 120 43 113 108 66 164 69 87 143 81 49 151 115 54 131 39 103 96 61 163 150 78 154 2 31 134 126 138 93 47 35 53 3 85 58 18 83 48 77 13 153 36 23 10 92 128 95 42 104 28 118 112 121 80 75 98 64 160 24 86 161 141 82 102 45 125 21 91 17 30 27 123 32 127 140 84 8 88 12 156 133 33 7 34 > 48 1 -0.57 10 0.3 11 0.33 12 0.54 13 0.57 14 0.09 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 -0.15 26 -0.15 27 0.34 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.16 32 -0.15 4 -0.66 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.27 8 0.27 9 0.3 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 1 6 acceptor 6 14 15 16 17 18 21 rings 6 19 22 23 25 26 28 rings 6 3 4 7 8 9 10 rings 6 6 27 29 30 31 32 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0428631000000001 > 94.9067 > 45.672 > 10290309 65 18192142690258878341 10462674 296 17694776724899112750 10940486 97 18334580191179278165 11014199 57 17831297572891454163 11135609 149 14563907186202959866 11315621 246 18187358874538975532 11524674 6 17989484104425465287 117089 54 17681845338242458555 14040221 310 18115030848428639098 14444916 359 18339371742635946843 14674994 50 18340774826720565035 14856354 85 18341617022578884309 14932701 244 11242239736697123543 15230672 131 18337951187104826578 15274700 242 17168410598371217450 15361156 5 18041850626864066072 15439362 3 17977101255099584193 16112460 7 18127979602656860722 21133665 82 18341897329751615086 21795232 338 18338524165273543224 23516275 137 18047209457179894194 23559900 14 18342169007950342888 23569943 247 14547913685649401244 249057 25 11887675109154515130 249057 3 18408604751316077068 335507 130 18115877468024158036 3383291 50 18411138082705945579 4017518 198 18412540990691408815 4073 2 18339921615131325016 4408954 64 16665185180532117635 4435113 14 18202293498346636198 445580 160 18411704305318476958 44802255 64 17530952563298112847 4573279 73 17826803826425274948 5080951 261 18042666433946985656 5265222 85 18338233769570851585 58902169 19 17894638063441375844 59755656 520 18411696556501188268 6371380 46 18201431454848505177 68570916 9 18261956375382977492 > 626.88 19.56 5.84 1.34 48.51 11.03 0.39 -7.37 -0.77 -9.92 0.5 -1.12 -0.09 -0.1 > 1347.868 > 342.3 > 2 5 10 $$$$