56588817 -OEChem-05102419273D 52 54 0 1 0 0 0 0 0999 V2000 4.0889 -3.7890 1.8214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8634 0.3525 -0.3746 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 1.9741 -0.6855 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 0.4485 -2.2069 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.5591 -1.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 1.8896 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 1.2001 1.4912 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.0387 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 0.1166 0.6079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 0.3679 -0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8154 1.4112 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 1.7937 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 0.4379 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -0.9049 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 2.8711 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -0.6311 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 1.3986 2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 1.9720 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -1.6740 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -1.3031 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 -0.8020 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -2.8412 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -2.4702 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -0.0338 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -1.7289 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.2395 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 -0.1923 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 -1.8873 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -1.1193 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 0.6294 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 3.1556 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 0.8065 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.5181 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 3.5746 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 3.4734 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 2.4283 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -1.6238 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -0.1307 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 0.4839 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 1.6355 3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 2.2097 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 -1.3699 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -0.7144 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -2.7800 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 0.6916 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -2.3329 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -4.1464 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1705 -2.6088 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9299 -1.2581 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 3.5958 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 2.3947 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 3.9477 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 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 16 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 56588817 > 1.2 > 2 102 113 137 103 75 9 82 157 20 53 156 176 93 149 169 21 85 111 136 25 27 7 152 1 130 57 165 170 106 41 135 44 126 78 167 145 10 68 100 73 146 168 3 63 61 13 139 105 114 140 173 153 116 74 161 96 71 80 59 175 34 117 118 166 155 95 64 39 35 160 142 88 138 127 65 33 128 122 121 147 87 99 43 42 159 89 67 164 112 125 119 108 79 15 162 94 154 131 98 171 151 46 72 158 124 120 123 101 141 92 47 6 58 83 16 104 90 45 56 60 48 50 54 115 97 5 86 31 76 36 148 26 62 28 107 172 38 40 174 66 51 55 12 30 132 52 37 109 49 22 17 69 143 8 18 24 77 19 11 84 110 4 32 177 150 134 70 14 91 163 129 23 144 81 29 133 > 40 1 -0.18 10 0.53 11 -0.12 12 -0.04 13 0.55 14 -0.14 15 0.14 16 0.51 17 0.37 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 0.18 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 1.16 31 0.28 33 0.4 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 7.4 > 6 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 14 19 20 22 23 26 rings 6 21 24 25 27 28 29 rings 6 7 8 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035F7A1100000002 > 83.2174 > 30.447 > 10673678 19 17972329670407771924 10721379 63 17967813817448844970 11796584 16 18335140882048635739 12147406 95 17631748075450215724 12539765 74 17095526249336553036 12788726 201 17560820813229085314 13533116 47 18272087201820571883 13540713 5 17843432634014545920 13636023 51 18334015007763442982 13782708 43 18342455959521987047 15183329 4 18189059707506058479 17349148 13 15769782368624580819 17909252 39 17895197654107996118 18222031 100 17203613648766565998 18365409 1 17339294307131961888 21033648 29 18339917238438376545 21315759 148 17895486928935363411 21716022 299 16084452498657461842 23559900 14 18334013895873093991 25147074 1 17844272682235645248 25269216 80 16661227952178890147 3004659 81 18272091556680195766 345986 75 16988293009628381955 34797466 226 17968661626808008885 376196 1 15980583125835606544 4073 2 18114750446508352683 4144715 1 17968387835643906873 513532 50 17022903463060805130 5951187 136 15792028821833293790 6698420 124 18262808359745207265 70251023 43 18057065544384185270 > 591.33 17.49 3.91 2.09 34.58 0.97 0.47 0.83 -6.98 -8.8 0.8 -1.26 -0.48 0.94 > 1258.473 > 331.6 > 2 5 10 $$$$