53316280 -OEChem-04162415053D 65 68 0 1 0 0 0 0 0999 V2000 -1.7594 -4.7789 2.9853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 1.0264 2.8588 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9006 1.8537 1.2007 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 3.1335 2.8452 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 -2.0161 -0.0057 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -3.1248 0.9460 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 -3.8522 -0.9035 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 0.6819 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9888 -0.0279 -0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 2.0577 -0.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -0.1720 -1.8574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 1.3388 -2.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.5215 -1.1044 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1596 1.8865 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.6634 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 1.0286 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 3.2950 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -1.5963 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 2.9901 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 3.1081 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 0.3909 -3.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.3896 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -1.5548 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -2.6225 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 1.9057 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 3.7907 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -0.4162 -2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -2.5396 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -3.6074 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 1.6222 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 3.5073 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 2.4230 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -3.5659 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 0.1452 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -1.7259 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -1.9126 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -0.6029 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -2.4741 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 2.1178 2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 0.4664 1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -2.7113 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 -0.9653 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 3.8154 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 4.0092 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 3.9504 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 2.9586 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 3.3916 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 2.2820 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -0.2557 -3.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.9273 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -0.7841 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 -2.6694 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 1.3018 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 4.6382 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -2.4970 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 -4.4010 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 0.7798 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 4.1362 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 1.1655 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -2.1785 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -0.1458 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -3.4933 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1494 1.1017 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6649 -0.5887 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2809 0.7371 3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 33 2 0 0 0 0 28 55 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 39 1 0 0 0 0 34 37 1 0 0 0 0 34 59 1 0 0 0 0 35 38 2 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 41 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53316280 > 1.2 > 1 86 48 42 11 99 108 107 22 68 70 81 47 27 71 12 18 55 82 64 96 103 109 65 67 24 72 44 58 33 97 52 78 35 57 91 41 95 8 23 7 49 20 89 87 84 51 25 93 16 98 85 19 77 88 61 74 6 80 5 34 56 92 62 40 90 100 83 105 28 36 73 26 9 17 79 59 3 94 106 37 101 38 53 2 14 60 75 32 15 29 69 39 54 46 102 31 13 63 10 45 43 66 30 104 50 4 76 21 > 54 1 -0.18 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 -0.14 2 -0.34 20 0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 0.18 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 1.16 4 -0.34 40 0.28 41 1.16 48 0.4 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.43 9 -0.57 > 10.4 > 7 1 12 donor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 28 29 33 rings 6 19 25 26 30 31 32 rings 6 27 34 35 36 37 38 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AB800000001 > 105.8282 > 35.522 > 11578080 2 17839496545537543617 12107698 1 17988072293225784285 12156800 1 17970640803345694836 12422481 6 17702365274674497976 12633257 1 18189603020499945217 12788726 201 18121524374142586934 13383661 66 11750363780240362993 13726171 33 17757860065859417077 14020679 6 18127136268701104161 14725015 67 18264768753652247127 17974551 9 18411426093889125503 19301679 30 17832999608924017171 19611394 137 18270394976834029242 20764821 26 18336835311007489879 22223350 30 18188503461880886411 23559900 14 18264219160931611725 3493558 16 15335470658252007961 35225 105 17044914405415831228 4112364 45 15985104098663204681 45266715 3 18190438594077337647 4616759 239 18120652432518558330 46939830 39 13536344313097168182 56638632 33 18337390422999004716 > 775.31 10.7 5.92 2.93 3.45 3.14 0.19 1.83 4.06 -1.47 3.29 -2.13 0.24 4.17 > 1675.976 > 427.3 > 2 5 10 $$$$