69872862 -OEChem-05062419403D 78 82 0 1 0 0 0 0 0999 V2000 -5.1807 0.6288 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -1.0130 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 0.9265 2.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 -2.7519 -2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5963 -2.4514 0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 2.1549 0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 0.7386 0.8514 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 4.2627 -0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 0.3144 -0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 4.4767 -0.6526 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -3.0527 -0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6115 -1.3621 0.5185 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1167 -1.0839 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 -2.3460 2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -3.4909 2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 -3.6869 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2481 -0.1098 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 1.0332 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 2.3598 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 1.6737 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 1.1267 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 0.4467 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 2.9294 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 2.2999 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 1.1613 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 0.6676 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 3.1412 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.3387 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 0.9049 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 2.5478 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 4.9647 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 -0.3888 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 -1.7940 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 -0.6021 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 -0.8669 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -3.0765 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 -1.2934 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3797 -1.5583 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0100 -1.7714 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 -3.9200 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2507 -2.4785 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 -1.6683 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 -0.6979 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 -0.3290 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 -2.1522 3.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 -2.6311 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 -3.2789 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 -4.4159 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2162 -4.0441 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 -4.4618 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1085 0.2154 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6219 -0.3463 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9114 -2.6217 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 1.3629 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 1.8904 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 2.5555 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 3.2371 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 2.4771 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 1.4069 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.2767 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 1.3290 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 0.1101 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.3851 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.2523 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 3.1824 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 0.5793 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 6.0412 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -1.2371 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -2.0233 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -0.2347 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 -0.7557 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -3.6400 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 -3.6888 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -1.4516 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8173 -1.9305 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 -3.6127 -3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 -4.5424 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 -4.4931 -3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 2 33 1 0 0 0 0 3 26 2 0 0 0 0 4 36 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 53 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 23 2 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 27 1 0 0 0 0 10 31 2 0 0 0 0 11 41 3 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 37 1 0 0 0 0 34 70 1 0 0 0 0 35 38 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 69872862 > 1.2 > 1 19 39 60 51 64 57 12 49 70 7 27 50 66 68 43 11 28 18 61 40 30 47 32 48 37 53 38 22 5 16 10 52 45 8 58 42 6 67 56 46 59 15 34 26 62 14 41 55 25 21 71 63 29 35 65 13 69 9 44 31 20 54 36 4 24 23 3 17 33 2 > 45 1 -0.36 10 -0.62 11 -0.56 12 0.27 16 0.27 18 0.28 19 0.37 2 -0.36 20 0.37 21 0.3 22 0.3 23 0.41 25 0.08 26 0.69 27 0.31 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.47 32 0.12 33 0.28 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.07 4 -0.56 40 0.28 41 0.48 5 -0.9 53 0.36 6 -0.84 64 0.15 65 0.15 66 0.37 67 0.15 7 -0.66 70 0.15 71 0.15 74 0.15 75 0.15 8 -0.62 9 -0.55 > 14.4 > 15 1 1 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 9 donor 3 6 8 23 cation 3 8 10 31 cation 6 24 25 27 28 29 30 rings 6 32 34 35 37 38 39 rings 6 5 12 13 14 15 16 rings 6 6 7 19 20 21 22 rings 6 8 10 23 24 27 31 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042A2CDE00000001 > 128.2617 > 76.308 > 10952577 141 15358800212646310087 11211813 15 9511467714722633703 117089 54 18187933932089970979 11756154 67 18409730668855937005 12106331 60 18261945293338114354 12422481 6 18128265682893326479 12539747 164 18335707083661961577 12758862 56 18411130346767771136 13673619 4 18201996612805772952 13690498 29 18336259064131258484 13911987 19 15213307370476258456 15274700 232 18410857621187854207 19303781 99 18334852857277914910 19611394 137 18261961842290341203 20737093 207 17823969049943520978 23569917 315 18198896093801522511 2747138 104 18410570691402795632 44880168 125 18130497626123460933 54039377 194 18334300868228550054 54728670 133 15840711751531181528 563151 74 15339132242478517229 57527293 21 17844809380774245909 636775 72 10303807683708658635 636775 8 18335143060113213670 9896288 288 18340207367600394585 > 785.42 30.21 5.76 2.03 71.88 2.63 0.46 -40.1 2.67 -7.73 -0.95 -2.45 -2.02 3 > 1669.947 > 429.9 > 2 5 10 $$$$