52782995 -OEChem-04252413243D 55 58 0 0 0 0 0 0 0999 V2000 0.4744 0.0762 -1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 -0.5267 1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -0.1507 -0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -0.4927 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 -1.8452 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 0.3038 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -0.7172 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 0.6391 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -1.3866 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 -0.0127 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -0.6706 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -1.8604 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6019 -0.0498 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5298 0.1626 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9897 0.0886 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9174 0.3010 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6474 0.2640 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 -1.1688 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 -1.2282 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 -0.0760 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 1.2378 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -2.4795 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -0.1750 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0173 -2.5786 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 -1.4263 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 1.7823 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 1.9572 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 3.0462 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 3.2209 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 3.7655 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 1.2049 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 -0.4835 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -1.4760 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 0.0810 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 0.9662 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 1.4636 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 -1.7587 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -2.2481 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -2.7906 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -1.7660 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1227 -0.1997 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 0.2126 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -2.3296 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5587 0.0566 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 0.4412 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7278 0.3719 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -3.3868 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6776 0.7121 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4867 -3.5527 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7324 -1.5036 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 1.2342 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 1.5475 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.4697 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 3.7810 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 4.7494 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 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 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 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 52782995 > 1 > 1 71 58 47 41 35 24 44 68 53 18 77 52 34 6 86 87 65 10 5 43 54 17 27 22 69 39 16 84 51 3 79 80 85 37 9 88 2 15 56 46 75 48 63 82 64 70 26 59 25 62 60 73 66 11 40 57 55 67 81 31 8 23 4 38 74 78 21 45 19 7 49 28 33 32 76 42 89 72 29 13 61 36 83 50 12 30 14 20 > 43 1 -0.57 10 0.1 11 0.57 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 4 -0.66 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.37 7 0.37 8 0.3 9 0.3 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 6 10 13 14 15 16 17 rings 6 19 20 22 23 24 25 rings 6 21 26 27 28 29 30 rings 6 3 4 6 7 8 9 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0325679300000001 > 104.9181 > 40.597 > 10 15 16877943862807765863 10162869 55 18271233998046118823 10165383 225 17530687615656444966 10299344 5 17989204824646807255 10319926 262 16515686680642048025 10638233 991 18273495680927640201 10675989 125 18198338657520940456 11045977 3 18041003955033224210 11386260 185 18412261744327886516 11456790 92 18260547775562787656 12107698 1 18272089361788285985 12166972 35 18201718431693931768 12664476 115 18113615681440682709 13533116 47 18411699902386369380 13878862 14 18336532902207360380 14118638 360 8790892890871450775 14170010 4 18413668007320831102 14294032 229 16413814612724038777 14429380 56 18411125957986245837 14856354 85 17346312718518323183 15183329 4 13973974220433769275 15419008 47 17676203555190826125 15483637 11 18120370947801887212 15840311 113 18410292536783535573 16090146 7 17346049934264182575 18335252 114 18411697673224100030 19309040 13 18052261988224795356 20554085 129 16660358177934500299 21033648 29 17895474851233892010 21133410 127 17823692173679838148 21315759 40 17418092101121915879 21792934 111 17967814934699933277 22122407 14 18201172004838420785 221357 26 18335983086917791332 23559900 14 17894916251665661823 249057 25 17561093488160678443 249057 3 18412827984490175694 255183 451 17842849824048465414 3178227 256 18335140869432544778 394071 54 18409172108427423545 397830 11 17968949720455995283 4093350 32 18060423525118105485 4112364 45 15553864694946834370 44317340 157 18342175621962049163 4625314 4 18411416203602913271 4760202 170 18338503181003137421 54076057 255 17095536114765396604 57359948 33 13470415465238623392 58902169 19 18060413621319354999 59521099 67 17988637498127344072 68570916 9 18272651303390049383 > 590.7 23.42 3.05 1.29 43.89 2.49 -0.13 -1.73 1.26 -8.12 -0.33 0.72 0.34 0.81 > 1281.51 > 320 > 2 5 10 $$$$