53316292 -OEChem-03182423373D 62 65 0 1 0 0 0 0 0999 V2000 2.0031 5.1976 1.6123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 1.3504 2.8872 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 0.8421 3.4935 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 1.7248 1.5448 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -1.1758 -0.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -1.0756 1.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -2.3201 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -0.4565 -1.7962 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -1.6966 -2.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -0.1751 -1.1199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9117 -2.2926 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -1.2769 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -1.4502 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -3.2579 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 1.1800 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -2.5115 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 -3.4425 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -1.1632 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.9016 -3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 2.3470 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 1.2552 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.2393 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -3.0915 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -0.5473 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 0.2760 -2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 3.5892 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 2.4974 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 -2.3993 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 -1.1272 1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 3.6644 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 0.8131 2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 0.1661 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 1.4785 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -1.0717 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 1.2587 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 2.5710 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 2.4610 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -0.0974 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -3.8682 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -3.9673 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -4.4029 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -3.4692 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -3.3741 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -2.5118 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -0.5744 -3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -1.5166 -3.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 2.3011 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 0.3738 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -0.7744 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -4.0821 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 4.4902 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 2.5414 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -2.8508 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 -0.6046 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -0.7663 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 1.5944 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -1.0949 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -1.9180 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -0.1243 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 1.1726 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 3.5083 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 3.3117 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 32 35 1 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > 53316292 > 1.2 > 2 37 144 91 20 71 162 7 18 69 26 122 73 124 8 79 38 57 125 143 48 154 84 159 92 88 44 110 146 68 5 105 111 106 60 36 85 34 153 81 96 11 70 42 117 47 136 119 101 93 94 12 152 59 97 107 139 160 142 140 148 17 151 56 163 131 98 32 157 10 127 28 22 115 61 120 156 138 130 113 64 161 104 128 134 126 129 87 112 65 27 83 52 31 149 23 158 95 118 135 86 103 132 116 3 137 30 82 29 45 33 51 99 150 67 123 108 9 55 40 78 15 72 133 74 109 145 54 114 90 76 49 46 39 1 24 62 50 100 102 16 75 13 43 21 155 4 89 147 80 19 63 53 141 6 41 121 66 35 58 14 77 25 > 51 1 -0.18 10 0.53 11 -0.04 12 -0.12 13 0.55 14 0.51 15 -0.14 16 -0.14 17 0.14 18 0.71 19 0.51 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.18 31 1.16 32 -0.15 33 -0.15 34 0.28 35 -0.15 36 -0.15 37 -0.15 4 -0.34 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.52 8 -0.7 9 -0.82 > 9.4 > 7 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 15 20 21 26 27 30 rings 6 16 22 23 24 28 29 rings 6 25 32 33 35 36 37 rings 6 7 8 10 11 12 13 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AC400000002 > 103.967 > 35.522 > 10032420 55 18040441001333072450 11578080 2 18114183089644153213 12156800 1 17242423175744081577 12633257 1 18267330684237731897 12788726 201 17908686355731327646 15295992 7 18335686265400563743 20764821 26 18187081767027326045 21860390 5 17340445582179673345 27425 322 11670968994713083867 3493558 16 16842435147615918976 35225 105 17267535084888330901 460360 51 18262225734045663372 5081480 168 17987812916261974300 563151 248 14374774323720451587 56638632 10 18412544336270030034 9981440 41 17544430556492192340 > 714.81 8.36 5.17 3.2 4.98 3.22 0.42 -1.27 -0.37 2.57 1.73 -3.59 1.45 2.62 > 1541.736 > 393.7 > 2 5 10 $$$$