@MOLECULE 58621889 231 243 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.5364 15.8770 7.2615 Cl 1 noname -0.0688 2 Cl2 5.7947 23.0498 5.0770 Cl 1 noname -0.0697 3 O1 15.2604 18.6216 10.1500 O.3 1 noname -0.3338 4 O2 13.1280 17.9137 9.3722 O.3 1 noname -0.2310 5 O3 13.2411 21.9867 11.3561 O.3 1 noname -0.3883 6 O4 4.9697 13.2149 -2.9187 O.3 1 noname -0.3409 7 O5 15.3677 20.6168 12.9594 O.3 1 noname -0.3869 8 O6 5.9992 11.9911 -1.1166 O.3 1 noname -0.2465 9 O7 2.6234 14.7392 -1.7379 O.3 1 noname -0.3873 10 O8 1.7665 11.5224 -3.1329 O.3 1 noname -0.3874 11 O9 3.6385 13.2340 0.6683 O.3 1 noname -0.3849 12 O10 14.7056 16.2051 11.4986 O.3 1 noname -0.2098 13 O11 13.1992 17.4303 12.5930 O.2 1 noname -0.2442 14 O12 3.3439 11.5693 -5.7350 O.3 1 noname -0.3934 15 O13 14.6295 22.0478 6.3977 O.2 1 noname -0.2962 16 O14 13.2144 18.5284 6.5576 O.3 1 noname -0.1873 17 O15 10.7860 17.1479 10.4907 O.3 1 noname -0.1940 18 O16 8.9750 11.5328 -4.7680 O.3 1 noname -0.2839 19 O17 14.6187 13.9507 2.4071 O.3 1 noname -0.3861 20 O18 7.0814 10.9418 1.0745 O.3 1 noname -0.2823 21 O19 8.0448 18.2544 3.8998 O.2 1 noname -0.2882 22 O20 12.5036 12.7214 1.5909 O.2 1 noname -0.2888 23 O21 11.0135 14.4146 3.8474 O.2 1 noname -0.2883 24 O22 9.0602 15.8365 -1.7641 O.2 1 noname -0.2892 25 O23 7.9670 19.6219 8.6075 O.2 1 noname -0.2882 26 O24 6.0330 20.7669 10.2117 O.2 1 noname -0.2896 27 O25 11.3236 24.2728 6.7677 O.3 1 noname -0.1948 28 O26 8.4744 24.4905 12.9635 O.2 1 noname -0.2885 29 O27 7.7792 24.6921 3.6822 O.3 1 noname -0.2759 30 O28 13.9829 24.3418 7.8247 O.3 1 noname -0.2751 31 N1 14.1910 21.2254 8.3938 N.3 1 noname -0.0727 32 N2 11.0038 13.5347 0.2319 N.3 1 noname -0.0626 33 N3 8.8167 16.2068 4.5116 N.3 1 noname -0.0621 34 N4 7.7299 19.3410 6.3533 N.3 1 noname -0.0621 35 N5 11.4188 15.7763 2.0637 N.3 1 noname -0.0630 36 N6 11.0669 16.6003 -1.1067 N.3 1 noname -0.0732 37 N7 7.1779 22.1992 8.8666 N.3 1 noname -0.0634 38 N8 8.4136 23.3509 10.9963 N.3 1 noname -0.0647 39 N9 13.0968 20.9878 -0.9551 N.3 1 noname -0.3092 40 N10 8.5808 26.3880 10.4948 N.3 1 noname -0.2948 41 C1 13.6542 20.4349 9.4720 C.3 1 noname 0.0940 42 C2 14.1590 21.0114 10.8609 C.3 1 noname 0.1037 43 C3 14.4512 20.0107 12.0367 C.3 1 noname 0.1176 44 C4 14.1456 18.9546 9.2872 C.3 1 noname 0.1829 45 C5 15.0247 18.6303 11.5704 C.3 1 noname 0.1743 46 C6 2.5324 13.3196 -1.6683 C.3 1 noname 0.1134 47 C7 2.5737 12.6997 -3.1021 C.3 1 noname 0.1112 48 C8 3.6978 12.8015 -0.7417 C.3 1 noname 0.1338 49 C9 4.0268 12.3352 -3.5492 C.3 1 noname 0.1124 50 C10 5.0789 13.0432 -1.4797 C.3 1 noname 0.1923 51 C11 14.2643 17.4091 11.9368 C.2 1 noname 0.1515 52 C12 13.7486 21.5271 7.1186 C.2 1 noname 0.0402 53 C13 4.2573 12.4258 -5.0653 C.3 1 noname 0.0722 54 C14 12.3779 21.3294 6.5716 C.3 1 noname 0.0212 55 C15 12.0277 17.8666 8.5447 C.2 1 noname 0.0667 56 C16 12.0406 21.7161 5.1026 C.3 1 noname -0.0450 57 C17 11.2253 20.6842 4.2479 C.3 1 noname -0.0528 58 C18 9.7845 21.0970 3.9415 C.3 1 noname -0.0533 59 C19 7.2724 12.1892 -1.5807 C.2 1 noname 0.0280 60 C20 12.0470 18.1283 7.1570 C.2 1 noname 0.0457 61 C21 10.8145 17.4656 9.1472 C.2 1 noname 0.0457 62 C22 9.7862 22.4117 3.1589 C.3 1 noname -0.0533 63 C23 8.2698 12.8738 -0.8192 C.2 1 noname -0.0078 64 C24 9.5908 17.8102 7.0173 C.2 1 noname -0.0316 65 C25 10.5526 22.2240 1.8481 C.3 1 noname -0.0533 66 C26 9.4904 13.2211 -1.5198 C.2 1 noname -0.0093 67 C27 8.2855 17.9788 6.2514 C.3 1 noname 0.1134 68 C28 10.8435 18.0602 6.4179 C.2 1 noname -0.0101 69 C29 9.6243 17.4169 8.3794 C.2 1 noname -0.0101 70 C30 10.5842 14.1337 -1.0128 C.3 1 noname 0.1139 71 C31 10.5543 23.5386 1.0655 C.3 1 noname -0.0530 72 C32 8.0009 13.1537 0.5938 C.2 1 noname -0.0083 73 C33 7.5339 11.6862 -2.8705 C.2 1 noname 0.0053 74 C34 9.1698 15.7576 3.1758 C.3 1 noname 0.1132 75 C35 11.3207 23.3509 -0.2453 C.3 1 noname -0.0509 76 C36 12.5674 15.1045 1.4637 C.3 1 noname 0.1180 77 C37 8.3614 14.6142 2.6106 C.2 1 noname -0.0512 78 C38 9.6936 12.7449 -2.8429 C.2 1 noname -0.0251 79 C39 8.3449 14.3893 1.2071 C.2 1 noname -0.0253 80 C40 8.7421 11.9677 -3.5064 C.2 1 noname 0.0129 81 C41 11.3224 24.6656 -1.0280 C.3 1 noname -0.0471 82 C42 8.3712 17.4808 4.8348 C.2 1 noname 0.0527 83 C43 14.0037 15.2078 2.1273 C.3 1 noname 0.1033 84 C44 12.0642 13.7672 1.0546 C.2 1 noname 0.0519 85 C45 7.4251 12.1910 1.4758 C.2 1 noname 0.0136 86 C46 10.6027 15.3184 3.0808 C.2 1 noname 0.0523 87 C47 10.1912 15.5711 -1.2698 C.2 1 noname 0.0483 88 C48 7.7054 13.6596 3.4141 C.2 1 noname -0.0388 89 C49 14.0396 16.1043 3.3026 C.2 1 noname -0.0386 90 C50 13.6561 17.7665 5.5283 C.2 1 noname 0.0347 91 C51 7.2140 12.4718 2.8436 C.2 1 noname -0.0246 92 C52 10.1407 18.1252 11.2107 C.2 1 noname 0.0043 93 C53 7.6408 20.1174 7.4970 C.2 1 noname 0.0527 94 C54 12.0888 24.4778 -2.3388 C.3 1 noname -0.0628 95 C55 11.9986 25.7551 -0.1934 C.3 1 noname -0.0628 96 C56 7.1356 21.5517 7.5502 C.3 1 noname 0.1148 97 C57 14.3215 15.6292 4.6053 C.2 1 noname -0.0057 98 C58 13.7665 17.4774 3.1206 C.2 1 noname -0.0358 99 C59 14.1476 16.4616 5.7202 C.2 1 noname 0.0252 100 C60 13.6141 18.3088 4.2327 C.2 1 noname -0.0106 101 C61 7.3630 22.4184 11.3412 C.3 1 noname 0.0918 102 C62 10.8127 17.9811 -1.3655 C.3 1 noname 0.0039 103 C63 7.7683 21.4663 12.5052 C.3 1 noname -0.0035 104 C64 8.8406 17.9175 11.7082 C.2 1 noname -0.0217 105 C65 10.7365 19.3825 11.4065 C.2 1 noname -0.0217 106 C66 8.6335 20.3111 12.1852 C.2 1 noname -0.0596 107 C67 7.9606 22.4839 6.6869 C.2 1 noname 0.0083 108 C68 6.8188 21.7406 10.1135 C.2 1 noname 0.0506 109 C69 12.0481 18.7897 -0.9569 C.3 1 noname -0.0273 110 C70 8.0930 19.0027 12.2056 C.2 1 noname -0.0450 111 C71 9.9928 20.4844 11.8516 C.2 1 noname -0.0450 112 C72 11.9499 20.2315 -1.4569 C.3 1 noname -0.0012 113 C73 9.3050 22.8173 7.0607 C.2 1 noname -0.0144 114 C74 7.4218 23.2020 5.5615 C.2 1 noname 0.0169 115 C75 9.5795 25.5640 11.1997 C.3 1 noname 0.1091 116 C76 8.8284 24.4109 11.7624 C.2 1 noname 0.0516 117 C77 10.0772 23.8021 6.3780 C.2 1 noname 0.0176 118 C78 8.2470 24.0864 4.8058 C.2 1 noname 0.0427 119 C79 10.7411 25.2100 10.3349 C.2 1 noname -0.0453 120 C80 9.5589 24.3581 5.2049 C.2 1 noname 0.0143 121 C81 10.5722 25.0817 8.9404 C.2 1 noname -0.0044 122 C82 11.5906 24.6148 8.0833 C.2 1 noname 0.0306 123 C83 14.3332 20.3794 -1.4435 C.3 1 noname -0.0136 124 C84 13.0898 20.9710 0.5068 C.3 1 noname -0.0136 125 C85 12.0295 24.9697 10.8651 C.2 1 noname -0.0476 126 C86 7.5591 26.8316 11.4418 C.3 1 noname -0.0126 127 C87 9.2385 27.5534 9.9061 C.3 1 noname -0.0126 128 C88 12.9001 24.5386 8.6192 C.2 1 noname 0.0317 129 C89 13.1100 24.6732 10.0085 C.2 1 noname -0.0191 130 H1 12.5618 20.4872 9.4205 H 1 noname 0.0550 131 H2 15.1017 21.5456 10.6988 H 1 noname 0.0647 132 H3 13.5425 19.8661 12.6212 H 1 noname 0.0661 133 H4 14.6534 18.8580 8.3335 H 1 noname 0.0945 134 H5 16.0115 18.4898 12.0242 H 1 noname 0.0743 135 H6 15.0614 21.5601 8.6164 H 1 noname 0.1316 136 H7 1.5692 13.0964 -1.1983 H 1 noname 0.0658 137 H8 2.1062 13.4180 -3.7848 H 1 noname 0.0657 138 H9 3.5515 11.7207 -0.6933 H 1 noname 0.0682 139 H10 4.2519 11.3008 -3.2776 H 1 noname 0.0657 140 H11 5.4604 13.9859 -1.0925 H 1 noname 0.0956 141 H12 13.5647 22.3342 12.2134 H 1 noname 0.2106 142 H13 14.9735 21.4389 13.3189 H 1 noname 0.2107 143 H14 4.1015 13.4528 -5.3958 H 1 noname 0.0591 144 H15 5.2778 12.1206 -5.2965 H 1 noname 0.0591 145 H16 11.6496 21.7838 7.2433 H 1 noname 0.0361 146 H17 12.1278 20.2779 6.7135 H 1 noname 0.0361 147 H18 11.5336 22.6809 5.0881 H 1 noname 0.0271 148 H19 13.0075 21.7883 4.6045 H 1 noname 0.0271 149 H20 11.2271 19.7159 4.7485 H 1 noname 0.0267 150 H21 11.7310 20.6305 3.2839 H 1 noname 0.0267 151 H22 1.8709 15.0897 -2.2587 H 1 noname 0.2106 152 H23 0.8424 11.7538 -2.9028 H 1 noname 0.2106 153 H24 3.6692 14.2125 0.7114 H 1 noname 0.2108 154 H25 9.2385 21.2308 4.8754 H 1 noname 0.0266 155 H26 9.3028 20.3209 3.3469 H 1 noname 0.0266 156 H27 8.7596 22.7059 2.9406 H 1 noname 0.0266 157 H28 10.2679 23.1879 3.7535 H 1 noname 0.0266 158 H29 10.0709 21.4478 1.2535 H 1 noname 0.0266 159 H30 11.5792 21.9298 2.0664 H 1 noname 0.0266 160 H31 14.1933 15.3923 11.6891 H 1 noname 0.2214 161 H32 7.5262 17.3682 6.7376 H 1 noname 0.0618 162 H33 10.8812 18.1896 5.4128 H 1 noname 0.0654 163 H34 8.7568 17.1251 8.8377 H 1 noname 0.0654 164 H35 11.4839 14.0155 -1.6242 H 1 noname 0.0618 165 H36 9.5277 23.8328 0.8472 H 1 noname 0.0266 166 H37 11.0360 24.3148 1.6601 H 1 noname 0.0266 167 H38 3.4909 11.6271 -6.7021 H 1 noname 0.2101 168 H39 6.8338 11.1307 -3.3668 H 1 noname 0.0677 169 H40 9.0464 16.5905 2.4817 H 1 noname 0.0618 170 H41 10.8390 22.5747 -0.8399 H 1 noname 0.0269 171 H42 12.3473 23.0567 -0.0270 H 1 noname 0.0269 172 H43 12.7305 15.6292 0.5406 H 1 noname 0.0597 173 H44 10.5427 12.9812 -3.3619 H 1 noname 0.0653 174 H45 8.6312 15.1615 0.6298 H 1 noname 0.0633 175 H46 10.2958 24.9597 -1.2463 H 1 noname 0.0297 176 H47 10.5202 12.7239 0.4628 H 1 noname 0.1322 177 H48 14.6991 15.6484 1.4033 H 1 noname 0.0673 178 H49 8.9420 15.5630 5.2326 H 1 noname 0.1322 179 H50 7.4197 19.7423 5.5185 H 1 noname 0.1322 180 H51 11.1157 16.5839 1.6141 H 1 noname 0.1320 181 H52 7.6085 13.8057 4.4218 H 1 noname 0.0627 182 H53 6.7420 11.7890 3.4449 H 1 noname 0.0650 183 H54 12.0900 25.4144 -2.8963 H 1 noname 0.0233 184 H55 11.6071 23.7016 -2.9334 H 1 noname 0.0233 185 H56 13.1154 24.1836 -2.1205 H 1 noname 0.0233 186 H57 11.9998 26.6917 -0.7509 H 1 noname 0.0233 187 H58 11.4526 25.8888 0.7405 H 1 noname 0.0233 188 H59 13.0252 25.4609 0.0249 H 1 noname 0.0233 189 H60 6.0839 21.5382 7.2290 H 1 noname 0.0619 190 H61 14.6402 14.6698 4.7564 H 1 noname 0.0643 191 H62 13.6516 17.8716 2.1825 H 1 noname 0.0627 192 H63 13.4556 19.2986 4.0877 H 1 noname 0.0650 193 H64 11.9568 16.3769 -0.8270 H 1 noname 0.1310 194 H65 6.5302 22.9998 11.7418 H 1 noname 0.0569 195 H66 9.9540 18.3086 -0.7794 H 1 noname 0.0433 196 H67 10.5103 18.1484 -2.3993 H 1 noname 0.0433 197 H68 8.1947 11.0358 -5.0915 H 1 noname 0.2181 198 H69 6.8721 21.1179 13.0185 H 1 noname 0.0337 199 H70 8.3216 22.1198 13.1797 H 1 noname 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