44601683 -OEChem-04242416533D 93 99 0 1 0 0 0 0 0999 V2000 4.8543 -4.7952 0.2649 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 2.3508 3.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 1.8233 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 3.1993 2.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1871 -0.8539 -1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 0.6625 2.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.4140 -0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 2.2129 -1.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 3.4303 -0.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 0.9845 -1.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 0.0674 0.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4276 1.1337 -0.1242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3877 2.2455 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -0.8776 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -0.8033 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 2.9359 1.2691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2804 -0.3148 3.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 1.9611 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -1.4094 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 -1.0543 2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 1.7528 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -1.1808 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 4.0500 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -2.2717 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -2.2550 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 2.8249 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 2.1830 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -2.0202 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -3.0697 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 3.5133 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 2.1391 -2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 1.4858 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -3.0005 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 2.1056 -3.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -3.8185 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -3.7829 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 -3.4097 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -1.4079 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 2.9528 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3128 -4.1869 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6638 -2.1848 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5596 -3.5744 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 1.4477 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 0.9306 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -0.3365 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 0.4337 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 -0.8045 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 0.6243 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 2.9845 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 1.7817 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 -0.3131 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -1.7302 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 3.4108 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -1.0150 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 0.1851 4.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -0.4014 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -1.9479 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -1.2187 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -1.7760 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 -0.3649 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 4.7850 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 4.6036 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 3.8840 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 2.7783 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 1.7302 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 3.2300 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.0975 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5831 2.6591 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 1.1115 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.5476 -4.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 0.4218 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -2.9737 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 3.1261 -3.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 1.5344 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 -4.3667 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -3.8989 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -0.3262 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 3.7310 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 3.2528 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 3.4791 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2316 -5.2688 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6343 -1.7078 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4492 -4.1794 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 0.9161 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 1.2403 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 1.9157 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 0.2532 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -1.0603 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -0.2930 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7705 1.1303 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9928 0.3355 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 -1.8143 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 -0.1511 -3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 30 2 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 7 58 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 30 1 0 0 0 0 9 39 1 0 0 0 0 9 78 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 2 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 53 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 28 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 30 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 32 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 35 2 0 0 0 0 29 67 1 0 0 0 0 31 34 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 36 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 36 75 1 0 0 0 0 37 40 1 0 0 0 0 37 76 1 0 0 0 0 38 41 2 0 0 0 0 38 77 1 0 0 0 0 39 43 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 46 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 47 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 M END > 44601683 > 1.4 > 1 19 24 14 2 25 8 16 35 23 12 20 29 31 18 4 22 6 7 30 11 32 27 15 5 10 21 33 3 26 28 13 34 17 9 > 51 1 -0.18 10 -0.81 11 0.48 12 0.06 14 -0.33 16 0.06 17 0.3 18 0.57 19 -0.18 2 -0.57 20 0.18 21 0.57 22 0.14 23 0.06 25 -0.15 26 0.3 27 0.3 28 -0.14 29 -0.15 3 -0.57 30 0.57 33 -0.15 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 0.3 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.27 44 0.27 45 0.27 46 0.28 47 0.28 5 -0.56 58 0.27 6 -0.66 67 0.15 7 0.03 72 0.15 75 0.15 76 0.15 77 0.15 78 0.37 8 -0.66 81 0.15 82 0.15 83 0.15 9 -0.73 > 14.4 > 15 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 9 donor 5 7 14 19 24 25 rings 6 24 25 29 33 35 36 rings 6 28 37 38 40 41 42 rings 6 5 10 44 45 46 47 rings 6 6 11 12 13 16 18 rings 6 6 11 14 17 19 20 rings 6 8 26 27 31 32 34 rings > 47 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A8915300000001 > 113.6105 > 76.373 > 10032420 55 18187641448600331891 10190108 129 18191316068733137963 11488393 25 18340758334452239171 11578080 2 17531798053084631133 13636023 20 17967808310789217614 14725015 67 18341334509005506088 14918310 93 18197500830002888199 15276724 80 18334017186092934279 15324884 4 17395025686868494481 15775530 1 18268124588100446353 16090146 7 17264699014576662961 20775438 99 17905563897316834687 3388396 114 18196939877689320276 6086070 43 18190472558795155358 > 920.73 14.91 6.36 3.08 3.59 2.64 0.09 7.24 10 -0.47 -0.28 -1.01 -2.31 3.89 > 1983.039 > 504.2 > 2 5 10 $$$$