71165461 -OEChem-04262402143D 50 50 0 1 0 0 0 0 0999 V2000 -1.0661 -1.1722 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 0.1038 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 2.0751 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 -0.5936 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -2.2217 -1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 -2.9292 0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.6803 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 2.1195 1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 2.9723 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 1.6730 -0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -1.0882 -2.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 1.1610 0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5230 0.9044 1.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3511 -0.1377 0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2366 -0.2910 0.6665 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3002 -1.5078 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9218 -0.7299 0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9152 -2.6638 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -2.0500 -0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2223 0.0918 0.5283 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3550 -1.9048 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 2.5357 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 1.4430 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 2.8904 -2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 1.9289 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 0.7058 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -0.4430 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -0.0078 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -1.8740 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.9717 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 1.3296 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 -3.0104 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -3.4997 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -2.5577 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 0.2707 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 2.8045 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -0.8704 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 -1.5018 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -2.9023 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 1.3126 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 2.0755 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -2.9735 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -3.0691 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -1.4624 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 3.1721 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 3.7353 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 2.0310 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -1.0138 -3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -0.1385 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 2.9707 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 23 1 0 0 0 0 8 50 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 31 1 0 0 0 0 11 21 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 71165461 > 1 > 2 113 9 112 94 109 33 54 34 35 46 82 119 39 12 60 117 59 61 90 26 63 58 19 44 56 111 127 48 87 57 11 69 118 13 67 17 115 110 120 1 126 101 84 124 18 55 108 8 40 6 15 122 116 83 22 68 78 77 27 38 42 76 93 37 100 51 88 25 71 49 99 23 107 89 72 20 98 80 36 105 5 123 43 32 73 24 86 65 102 28 114 14 103 30 125 70 16 31 3 75 81 45 64 62 7 95 79 66 10 85 104 96 29 121 50 41 92 21 97 91 53 47 106 74 52 4 > 33 1 -0.56 10 -0.73 11 -0.99 12 0.3 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.27 22 0.57 23 0.28 24 0.06 3 -0.68 31 0.37 36 0.4 37 0.4 4 -0.68 42 0.4 43 0.4 44 0.4 48 0.36 49 0.36 5 -0.68 50 0.4 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > 10.2 > 19 1 1 acceptor 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings > 24 > 5 > 3 > 0 > 0 > 0 > 1 > 2 > 043DE61500000002 > 56.019 > 96.51 > 11578080 2 17968648303524058172 12553582 1 18115033012042402127 12633257 1 18340197476168808322 13140716 1 18339084770095894555 133893 2 17243875750499980965 13583140 156 18194098760790682250 14178342 30 18338806739698824899 14181834 199 18046067330959926653 14223421 5 18273498974487041642 14840074 17 17391061909313510212 14863182 85 17557155208945407207 16945 1 18343308097537532265 17980427 23 18124877012903346525 1813 80 18186810213889130075 20600515 1 18115593784505439986 20691752 17 18187376410410676498 21304303 282 16086100782419219509 21421861 104 17831607609738267475 21486144 27 18058170522761075880 21524375 3 16814317044437399509 21756936 100 16844153740504736848 22907989 373 17681287563517861085 23388829 49 18197214965199750643 23419403 2 17838857716133341449 23557571 272 17967534523666849044 23559900 14 17702957911315177534 2748010 2 18263649459262947113 3380486 145 18334286578778040781 59554788 62 18335412487115971337 6049 1 18191587437319367936 6287921 2 18270976746595059188 81228 2 18041567927320652697 90316 7 17968091997526736929 9709674 26 18060143098203696123 > 431.12 6.88 3.62 1.95 1.37 0.91 -1.3 -1.8 3.4 -0.14 -1.76 0.06 0.8 0.62 > 857.85 > 251.9 > 2 5 10 $$$$