44246542 -OEChem-04262414013D 77 80 0 1 0 0 0 0 0999 V2000 8.3203 1.9596 1.2844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 3.0444 3.7825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.3583 2.2974 -0.4882 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.1236 0.2673 -0.6326 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.9296 1.2145 1.3087 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -0.1677 -0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -2.9100 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -3.8538 1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 0.8087 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 -3.0970 -0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 2.1032 -2.0248 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6797 -1.1208 0.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 -0.9078 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 -1.7176 -2.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0815 -0.3352 -1.9137 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8454 -2.8752 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 0.8273 -2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -3.9726 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1481 -1.9511 -3.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -2.5967 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -0.4187 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -1.6048 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -3.2414 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -5.2355 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 3.1701 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.4348 -3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -1.8380 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 0.5402 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 3.1316 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -0.8885 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 0.2982 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 2.6287 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 3.5992 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 2.5935 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 3.5639 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 3.0611 2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -0.2892 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 -0.4163 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5352 0.8289 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3655 -1.1771 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 1.3132 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6693 -0.6927 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9062 0.5524 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3003 1.0696 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.7442 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 -0.2989 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -2.6956 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -3.8200 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 0.7166 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 0.7651 -3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -4.2723 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -1.8603 -4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 -2.9528 -3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 -1.2425 -3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -2.1967 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -3.2547 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -5.0714 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -5.9695 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -5.6978 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 3.1451 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 4.1547 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 2.5758 -4.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.6673 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 3.3602 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -2.7564 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 1.4828 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 1.0847 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 -3.3571 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7810 2.2682 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 3.9923 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -2.0050 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 3.9321 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 -1.8219 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 1.4766 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 -2.1490 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0034 2.2852 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4943 -1.2926 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 36 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 20 2 0 0 0 0 8 23 1 0 0 0 0 8 68 1 0 0 0 0 9 37 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 30 1 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 73 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 2 0 0 0 0 27 65 1 0 0 0 0 28 31 2 0 0 0 0 28 66 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 43 2 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 43 44 1 0 0 0 0 M END > 44246542 > 1.2 > 1 61 154 42 128 139 80 127 71 122 131 72 149 113 74 138 120 69 63 68 133 26 168 55 106 49 103 115 98 121 107 53 16 54 114 109 38 92 28 156 161 36 82 18 93 144 104 118 111 167 77 142 11 108 134 66 164 102 97 165 31 70 43 155 119 79 47 162 86 99 64 124 62 19 153 147 126 29 148 140 40 83 84 25 10 56 60 73 129 41 14 96 91 166 163 51 95 105 150 85 52 145 125 117 44 151 59 67 27 13 152 15 157 7 160 116 100 21 57 50 39 135 137 32 146 65 75 88 58 89 6 159 81 9 87 24 45 158 8 20 101 35 123 4 130 17 33 76 90 48 46 34 94 141 2 110 30 136 3 23 169 22 78 143 12 112 132 37 5 > 54 1 -0.18 10 -0.66 11 -0.81 12 -0.55 13 -0.55 15 0.28 16 0.3 17 0.27 18 0.3 2 -0.18 20 0.54 21 0.08 22 0.09 23 0.28 25 0.41 26 0.27 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 0.18 37 0.69 38 0.12 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 -0.14 44 1.16 5 -0.34 6 -0.36 65 0.15 66 0.15 67 0.15 68 0.4 69 0.15 7 -0.57 70 0.15 71 0.37 72 0.15 73 0.37 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.68 9 -0.57 > 12 > 11 1 11 cation 1 12 donor 1 13 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 21 22 27 28 30 31 rings 6 29 32 33 34 35 36 rings 6 38 39 40 41 42 43 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A3260E00000001 > 140.4006 > 55.871 > 11135609 127 17560801060885863900 11607047 191 17987508386138650160 11607047 74 17989486316951151598 11966995 178 18342741814868746346 12522641 24 18413387618728292498 12539747 164 9548027021553850671 13008946 282 18271796921786833065 13383668 362 17967816093697817626 14395042 70 18410009940899287330 14675020 138 17894911858025004874 15554971 5 18201720627524460931 15840311 113 18341610404587941330 19302320 297 17532098357262050877 20554085 129 18341051934216643256 20771845 65 18196087747239848994 21133410 230 18114457865668906756 21792934 111 18113614578240878901 4093350 32 18131637789463693668 4112364 45 18342168969226733814 4874694 18 18334010632246848147 5109719 28 18192164895704347225 5372103 7 16772950471249481712 > 844.02 30.74 5.75 2.66 113.68 3.8 -0.9 -24.77 10.43 -15.85 2.42 -7.2 -1.05 2.6 > 1783.972 > 474.6 > 2 5 10 $$$$