56542750 -OEChem-03282417583D 54 57 0 1 0 0 0 0 0999 V2000 2.1679 1.7168 0.7742 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 2.0809 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 1.5322 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -0.1280 -0.7678 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0786 0.5008 -1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 0.1576 -0.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0860 1.1988 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 0.4658 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 2.8099 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 0.6241 -2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.4437 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.9081 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 0.8415 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 3.1303 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -2.5550 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 0.9761 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -3.7951 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 -2.3443 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 1.3868 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 0.7287 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -4.8246 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -3.3735 1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 -4.6138 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 1.6883 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 0.3607 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 1.3130 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 0.6578 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -0.7535 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 2.1180 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 0.8498 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 0.3117 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -0.4835 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 3.6223 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 2.7575 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 1.6524 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -0.0306 -3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 0.6198 -2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -1.5621 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.6027 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 1.9166 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.7484 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 0.0766 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 0.9155 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 3.2827 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 4.0506 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -3.9725 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -1.3983 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -5.7904 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -3.2112 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -5.4155 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 2.1996 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 -0.1516 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9467 1.5370 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 0.3736 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 16 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 56542750 > 1 > 1 67 20 93 39 14 64 37 52 122 87 11 116 50 62 40 90 42 58 56 89 60 108 83 117 105 17 71 59 44 88 109 94 31 12 23 103 68 48 32 38 85 65 21 55 9 82 125 112 25 69 15 81 24 22 18 77 13 91 107 61 63 76 119 54 45 84 111 47 115 106 96 100 78 46 19 118 41 57 121 16 95 4 104 92 29 97 110 34 86 5 30 36 79 73 10 114 35 28 80 74 70 101 120 99 27 98 26 53 6 51 49 102 113 123 33 8 66 43 75 7 124 72 2 3 > 35 1 -0.08 11 0.41 12 0.45 13 0.28 14 0.28 15 -0.14 16 0.2 17 -0.15 18 -0.15 19 0.04 2 -0.56 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > 8.2 > 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 5 1 5 16 19 20 rings 6 15 17 18 21 22 23 rings 6 19 20 24 25 26 27 rings 6 2 3 8 9 13 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 035EC61E00000001 > 64.3348 > 40.669 > 10074138 170 18263640834778875571 10692045 39 18269829818834583002 12516196 113 9007050258189314841 12549972 3 17844515807528218744 12597179 24 18410582764297187123 12788726 201 17757003559058920463 12977781 61 17631754749244078718 13004483 165 17762342817625380903 131258 38 15875917418220925539 13135754 10 17970076736627443506 13692114 37 18340208587381773047 13726171 33 17972061364285840964 14020679 6 18271237313576384968 14866123 147 18262796388479811274 14955137 171 17765432050167845118 15338160 23 18050568744475823520 15347590 135 18272104777528660529 15420108 30 18335978684566231051 15927050 60 18412544297421035726 16994733 274 16415207732822022385 17913733 40 18336261224520543645 1813 80 8790593810728569005 20197701 30 18412546483510954855 20554085 129 18410295770577547473 20567600 254 18412540981811323381 20567600 347 18335710395070079931 21033648 29 18341599409118794560 21049683 118 18270095973066538499 21424621 283 18343582919468035280 21756936 100 18272078422601483124 22224240 67 18410293606093371773 22956985 138 17461720589067823923 23559900 14 17972616389823809309 23845131 108 18409448047233883843 238918 7 18266200433909437027 244849 19 17844555307878710190 24893989 43 14430329863127846649 249999 5 18122346779123661675 2838139 119 16988555784344709696 3380486 145 17048779614058161918 3411729 13 18267024942948999393 4058900 60 18267315230782312153 4073 2 18340762767560114920 4340502 62 18339371786028549557 4938544 92 18268711791692282832 5385378 56 18194973941802311913 563151 248 18040986346294662466 5912855 24 17825112764477121580 59755656 520 18410849962717761788 6371380 46 18342463587193422574 6691757 9 18263339500548192272 7288768 16 18412541007195511653 79837 15 18409453617632276635 9658208 31 18340499914823076198 9981440 41 17774712160703493902 > 538.68 13.15 5.3 1.68 8.1 8.83 0.25 -15.27 -4.74 -6.74 -1.96 0.38 0.29 0.36 > 1135.231 > 305.2 > 2 5 10 $$$$