@MOLECULE 119058041 210 216 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.2501 10.7247 5.7365 Cl 1 noname -0.0846 2 S1 10.3909 0.3856 5.1668 S.3 1 noname -0.0918 3 S2 12.0975 -0.7714 5.6423 S.3 1 noname -0.0918 4 O1 5.4470 4.3881 13.6726 O.3 1 noname -0.2139 5 O2 7.1790 5.7727 13.7364 O.2 1 noname -0.2495 6 O3 6.3861 10.1692 18.0435 O.3 1 noname -0.2148 7 O4 0.2722 10.6390 9.1816 O.3 1 noname -0.2148 8 O5 5.4569 4.9434 8.2665 O.2 1 noname -0.2961 9 O6 4.7913 8.6939 17.6206 O.2 1 noname -0.2507 10 O7 2.0094 9.2944 9.3740 O.2 1 noname -0.2507 11 O8 8.0959 2.1702 8.3718 O.2 1 noname -0.2899 12 O9 7.4836 -0.8570 4.1795 O.2 1 noname -0.2897 13 O10 12.5593 1.5391 3.3444 O.2 1 noname -0.2899 14 O11 9.8176 2.3155 0.2510 O.2 1 noname -0.2899 15 O12 4.9732 2.5949 2.2893 O.2 1 noname -0.2899 16 O13 10.4988 -1.8776 0.3848 O.3 1 noname -0.3911 17 O14 14.7154 -0.7219 1.2755 O.2 1 noname -0.2891 18 O15 16.1931 0.5751 6.2066 O.2 1 noname -0.2897 19 O16 18.7795 -0.8685 6.8015 O.2 1 noname -0.2923 20 O17 2.8549 -3.8404 -1.5879 O.2 1 noname -0.2695 21 O18 2.5068 -6.7553 -4.1353 O.2 1 noname -0.2877 22 O19 1.2510 0.5386 -4.4943 O.2 1 noname -0.2761 23 O20 19.0263 4.4494 -0.0966 O.3 1 noname -0.2861 24 O21 3.7699 -3.2817 -6.5033 O.2 1 noname -0.2862 25 N1 4.0077 6.8405 12.9429 N.3 1 noname -0.2889 26 N2 2.4780 9.8981 12.1382 N.3 1 noname -0.2914 27 N3 4.2356 9.7246 15.0107 N.3 1 noname -0.2914 28 N4 7.7303 4.7619 8.3618 N.3 1 noname -0.0719 29 N5 7.7266 1.8956 6.1452 N.3 1 noname -0.0657 30 N6 9.7886 2.7779 2.4326 N.3 1 noname -0.0663 31 N7 5.7086 0.4979 4.6325 N.3 1 noname -0.0659 32 N8 6.9939 1.5289 2.0886 N.3 1 noname -0.0660 33 N9 11.8180 0.6536 1.4650 N.3 1 noname -0.0647 34 N10 14.3025 -0.8064 3.4768 N.3 1 noname -0.0650 35 N11 15.3406 6.5630 5.6619 N.3 1 noname -0.3304 36 N12 17.0670 0.0860 4.1824 N.3 1 noname -0.0659 37 N13 1.5621 -1.9237 -1.4901 N.3 1 noname -0.1358 38 N14 2.8344 0.4783 -2.9202 N.3 1 noname -0.1380 39 N15 2.7727 -2.9978 -4.4757 N.3 1 noname -0.0591 40 N16 18.5544 -2.2922 5.0897 N.3 1 noname -0.0851 41 N17 2.7614 -5.0707 -5.5720 N.3 1 noname 0.0763 42 N18 2.7076 2.2202 -4.5740 N.3 1 noname -0.0688 43 C1 3.0644 7.5570 12.0155 C.3 1 noname 0.0119 44 C2 4.0778 7.3562 14.3423 C.3 1 noname 0.0119 45 C3 5.3538 6.4542 12.3611 C.3 1 noname 0.0968 46 C4 1.9716 8.5490 12.4743 C.3 1 noname 0.0117 47 C5 4.9950 8.5829 14.4984 C.3 1 noname 0.0117 48 C6 4.0706 10.7051 13.9239 C.3 1 noname 0.0116 49 C7 2.6359 10.7242 13.3495 C.3 1 noname 0.0116 50 C8 5.2877 5.7791 10.9727 C.3 1 noname -0.0196 51 C9 1.5076 10.6337 11.3007 C.3 1 noname 0.0849 52 C10 5.1302 10.3968 15.9635 C.3 1 noname 0.0849 53 C11 6.5962 5.8079 10.1607 C.3 1 noname 0.0232 54 C12 6.0601 5.5039 13.2575 C.2 1 noname 0.1439 55 C13 6.5430 5.1462 8.8612 C.2 1 noname 0.0406 56 C14 5.4194 9.7077 17.2415 C.2 1 noname 0.1422 57 C15 1.2817 10.1542 9.9183 C.2 1 noname 0.1422 58 C16 7.9077 4.1686 7.0820 C.3 1 noname 0.0917 59 C17 9.2066 4.7327 6.4587 C.3 1 noname -0.0035 60 C18 7.9321 2.6913 7.2383 C.2 1 noname 0.0497 61 C19 9.2399 6.2167 6.2888 C.2 1 noname -0.0499 62 C20 7.6685 0.4590 6.1657 C.3 1 noname 0.0976 63 C21 11.1715 3.0698 2.3777 C.3 1 noname 0.0878 64 C22 11.4911 4.0386 3.5561 C.3 1 noname -0.0288 65 C23 5.1250 0.4369 3.3165 C.3 1 noname 0.0918 66 C24 7.6310 2.5384 1.2747 C.3 1 noname 0.0918 67 C25 12.9865 4.4378 3.5881 C.3 1 noname -0.0501 68 C26 6.9477 -0.0169 4.9469 C.2 1 noname 0.0498 69 C27 9.1105 -0.1143 6.3745 C.3 1 noname 0.0280 70 C28 12.3582 -0.6748 1.8005 C.3 1 noname 0.1135 71 C29 11.8714 1.7449 2.3408 C.2 1 noname 0.0499 72 C30 9.1174 2.5022 1.2905 C.2 1 noname 0.0495 73 C31 7.2466 2.4892 -0.2180 C.3 1 noname -0.0035 74 C32 3.5624 0.3957 3.3796 C.3 1 noname -0.0035 75 C33 9.1523 6.7862 4.9963 C.2 1 noname -0.0461 76 C34 9.3510 7.0897 7.4023 C.2 1 noname -0.0461 77 C35 5.6828 1.5808 2.5261 C.2 1 noname 0.0495 78 C36 13.4142 5.3722 4.7234 C.3 1 noname -0.0408 79 C37 11.9208 -1.7414 0.6623 C.3 1 noname 0.0755 80 C38 13.8397 -0.6805 2.1795 C.2 1 noname 0.0508 81 C39 6.0427 1.8814 -0.7330 C.2 1 noname -0.0531 82 C40 2.9176 -0.2070 2.1727 C.2 1 noname -0.0541 83 C41 14.6124 0.2419 4.4405 C.3 1 noname 0.0976 84 C42 9.1633 8.1855 4.8245 C.2 1 noname -0.0257 85 C43 9.3404 8.4866 7.2317 C.2 1 noname -0.0257 86 C44 14.9184 5.6711 4.5832 C.3 1 noname -0.0076 87 C45 13.5433 0.3446 5.5984 C.3 1 noname 0.0280 88 C46 9.2488 9.0409 5.9411 C.2 1 noname -0.0126 89 C47 12.3495 -3.2013 0.9321 C.3 1 noname -0.0369 90 C48 15.9903 0.2599 5.0010 C.2 1 noname 0.0498 91 C49 5.0977 2.8000 -1.2143 C.2 1 noname -0.0485 92 C50 5.8757 0.4886 -0.8474 C.2 1 noname -0.0485 93 C51 2.0766 0.5180 1.2919 C.2 1 noname -0.0490 94 C52 3.1635 -1.5626 1.8823 C.2 1 noname -0.0490 95 C53 18.4119 0.1339 4.6801 C.3 1 noname 0.0915 96 C54 1.5778 -0.0898 0.1115 C.2 1 noname -0.0346 97 C55 2.6632 -2.1527 0.7157 C.2 1 noname -0.0346 98 C56 1.9150 -1.4222 -0.2408 C.2 1 noname -0.0218 99 C57 3.9454 2.3211 -1.8290 C.2 1 noname -0.0333 100 C58 4.7612 0.0325 -1.5602 C.2 1 noname -0.0333 101 C59 3.8319 0.9451 -2.1155 C.2 1 noname -0.0209 102 C60 19.4812 0.1589 3.5627 C.3 1 noname -0.0035 103 C61 18.6266 -1.0303 5.5680 C.2 1 noname 0.0415 104 C62 19.3428 1.2994 2.6322 C.2 1 noname -0.0660 105 C63 1.7096 -3.3490 -3.5521 C.3 1 noname 0.0976 106 C64 2.0530 -3.0444 -2.1365 C.2 1 noname 0.1382 107 C65 1.1786 -4.8201 -3.6935 C.3 1 noname 0.0460 108 C66 19.0402 1.0387 1.2784 C.2 1 noname -0.0475 109 C67 19.5281 2.6351 3.0639 C.2 1 noname -0.0475 110 C68 2.1146 -5.6285 -4.5183 C.2 1 noname 0.0857 111 C69 2.2546 1.0926 -3.9907 C.2 1 noname 0.0340 112 C70 3.0911 -3.7616 -5.5645 C.2 1 noname 0.0011 113 C71 18.9397 2.1004 0.3625 C.2 1 noname -0.0312 114 C72 19.4203 3.6937 2.1437 C.2 1 noname -0.0312 115 C73 19.1249 3.4289 0.7921 C.2 1 noname -0.0019 116 H1 2.6354 6.8439 11.3115 H 1 noname 0.0444 117 H2 3.0747 7.6061 14.6880 H 1 noname 0.0444 118 H3 3.7461 8.1837 11.4405 H 1 noname 0.0444 119 H4 4.5565 6.5764 14.9347 H 1 noname 0.0444 120 H5 5.9619 7.3619 12.2471 H 1 noname 0.0576 121 H6 5.4273 8.8387 13.5310 H 1 noname 0.0444 122 H7 1.0520 8.3579 11.9211 H 1 noname 0.0444 123 H8 1.6973 8.4566 13.5251 H 1 noname 0.0444 124 H9 5.8184 8.3324 15.1671 H 1 noname 0.0444 125 H10 4.3291 11.6991 14.2889 H 1 noname 0.0444 126 H11 4.7541 10.4074 13.1287 H 1 noname 0.0444 127 H12 1.9344 10.3875 14.1129 H 1 noname 0.0444 128 H13 2.4028 11.7478 13.0564 H 1 noname 0.0444 129 H14 4.4867 6.2303 10.3871 H 1 noname 0.0293 130 H15 4.9668 4.7446 11.0946 H 1 noname 0.0293 131 H16 0.5532 10.6993 11.8230 H 1 noname 0.0538 132 H17 4.7554 11.3997 16.1682 H 1 noname 0.0538 133 H18 1.8133 11.6771 11.2229 H 1 noname 0.0538 134 H19 6.0914 10.5890 15.4869 H 1 noname 0.0538 135 H20 6.9198 6.8404 10.0296 H 1 noname 0.0361 136 H21 7.4087 5.3562 10.7297 H 1 noname 0.0361 137 H22 8.5267 4.8786 8.9136 H 1 noname 0.1318 138 H23 7.0915 4.4287 6.3942 H 1 noname 0.0569 139 H24 5.9491 3.7111 14.1622 H 1 noname 0.2213 140 H25 9.3862 4.2527 5.4967 H 1 noname 0.0337 141 H26 9.9825 4.4634 7.1753 H 1 noname 0.0337 142 H27 6.4963 9.7539 18.9275 H 1 noname 0.2213 143 H28 0.1986 10.3500 8.2423 H 1 noname 0.2213 144 H29 7.0594 0.1445 7.0259 H 1 noname 0.0575 145 H30 7.6096 2.3379 5.2819 H 1 noname 0.1319 146 H31 11.4044 3.6484 1.4848 H 1 noname 0.0566 147 H32 10.8775 4.9350 3.4660 H 1 noname 0.0287 148 H33 11.2579 3.5638 4.5091 H 1 noname 0.0287 149 H34 7.3228 3.5261 1.6475 H 1 noname 0.0569 150 H35 5.4440 -0.4882 2.8253 H 1 noname 0.0569 151 H36 13.2656 4.8779 2.6307 H 1 noname 0.0268 152 H37 13.5864 3.5320 3.6763 H 1 noname 0.0268 153 H38 9.0650 -1.2021 6.4265 H 1 noname 0.0410 154 H39 9.4780 0.2344 7.3396 H 1 noname 0.0410 155 H40 9.3319 2.7858 3.2969 H 1 noname 0.1318 156 H41 11.8227 -0.9768 2.7163 H 1 noname 0.0593 157 H42 5.2336 1.0076 5.3192 H 1 noname 0.1319 158 H43 7.3708 3.4787 -0.6580 H 1 noname 0.0337 159 H44 8.0147 1.8143 -0.5954 H 1 noname 0.0337 160 H45 3.1782 1.4044 3.5313 H 1 noname 0.0337 161 H46 3.3415 -0.2758 4.2094 H 1 noname 0.0337 162 H47 9.0775 6.1928 4.1623 H 1 noname 0.0626 163 H48 9.4401 6.7285 8.3590 H 1 noname 0.0626 164 H49 7.5180 0.7429 2.3493 H 1 noname 0.1319 165 H50 12.8512 6.3033 4.6592 H 1 noname 0.0279 166 H51 13.1874 4.9432 5.6994 H 1 noname 0.0279 167 H52 11.3007 0.7038 0.6377 H 1 noname 0.1319 168 H53 12.3837 -1.4612 -0.2934 H 1 noname 0.0619 169 H54 14.6891 1.1958 3.9121 H 1 noname 0.0575 170 H55 15.1057 6.1494 3.6218 H 1 noname 0.0425 171 H56 15.4809 4.7392 4.6410 H 1 noname 0.0425 172 H57 9.1147 8.5743 3.8770 H 1 noname 0.0638 173 H58 9.4105 9.0952 8.0545 H 1 noname 0.0638 174 H59 14.4722 -1.7159 3.7414 H 1 noname 0.1319 175 H60 13.2081 1.3775 5.6929 H 1 noname 0.0410 176 H61 14.1277 0.2150 6.5094 H 1 noname 0.0410 177 H62 13.4157 -3.2313 1.1566 H 1 noname 0.0257 178 H63 11.7885 -3.5939 1.7802 H 1 noname 0.0257 179 H64 12.1467 -3.8085 0.0499 H 1 noname 0.0257 180 H65 5.2496 3.8164 -1.1436 H 1 noname 0.0626 181 H66 6.5773 -0.1764 -0.4922 H 1 noname 0.0626 182 H67 1.8411 1.5016 1.4797 H 1 noname 0.0626 183 H68 3.7472 -2.1357 2.5028 H 1 noname 0.0626 184 H69 10.1404 -1.0160 0.0855 H 1 noname 0.2105 185 H70 18.5416 1.0586 5.2594 H 1 noname 0.0569 186 H71 16.3389 6.7614 5.5688 H 1 noname 0.1184 187 H72 14.8132 7.4367 5.6076 H 1 noname 0.1184 188 H73 16.9299 -0.1023 3.2315 H 1 noname 0.1319 189 H74 0.9821 0.4630 -0.5094 H 1 noname 0.0639 190 H75 2.8779 -3.1369 0.5977 H 1 noname 0.0639 191 H76 3.2174 2.9765 -2.1109 H 1 noname 0.0639 192 H77 4.6520 -0.9675 -1.7018 H 1 noname 0.0639 193 H78 19.4421 -0.7747 3.0015 H 1 noname 0.0337 194 H79 20.4301 0.2389 4.0929 H 1 noname 0.0337 195 H80 0.9624 -1.3730 -2.0293 H 1 noname 0.1371 196 H81 0.8933 -2.6986 -3.8685 H 1 noname 0.0572 197 H82 2.4994 -0.4113 -2.7317 H 1 noname 0.1384 198 H83 0.1962 -4.8080 -4.1655 H 1 noname 0.0382 199 H84 0.9940 -5.2948 -2.7299 H 1 noname 0.0382 200 H85 18.8960 0.0797 0.9386 H 1 noname 0.0626 201 H86 19.7474 2.8576 4.0426 H 1 noname 0.0626 202 H87 3.2665 -2.1615 -4.3456 H 1 noname 0.1332 203 H88 18.3632 -2.4499 4.1499 H 1 noname 0.1271 204 H89 18.6818 -3.0418 5.6868 H 1 noname 0.1271 205 H90 18.7393 1.8989 -0.6227 H 1 noname 0.0650 206 H91 19.5675 4.6587 2.4588 H 1 noname 0.0650 207 H92 3.1264 -5.6312 -6.2761 H 1 noname 0.1414 208 H93 3.4951 2.6715 -4.2340 H 1 noname 0.1285 209 H94 2.2405 2.5840 -5.3424 H 1 noname 0.1285 210 H95 19.1817 5.3001 0.3644 H 1 noname 0.2181 @BOND 1 1 88 1 2 2 3 1 3 2 69 1 4 3 87 1 5 4 54 1 6 4 139 1 7 5 54 2 8 6 56 1 9 6 142 1 10 7 57 1 11 7 143 1 12 8 55 2 13 9 56 2 14 10 57 2 15 11 60 2 16 12 68 2 17 13 71 2 18 14 72 2 19 15 77 2 20 79 16 1 21 16 184 1 22 17 80 2 23 18 90 2 24 19 103 2 25 20 106 2 26 21 110 2 27 22 111 2 28 23 115 1 29 23 210 1 30 24 112 2 31 25 43 1 32 25 44 1 33 25 45 1 34 26 46 1 35 26 49 1 36 26 51 1 37 27 47 1 38 27 48 1 39 27 52 1 40 28 55 1 41 58 28 1 42 28 137 1 43 29 60 1 44 62 29 1 45 29 145 1 46 30 63 1 47 30 72 1 48 30 155 1 49 31 65 1 50 31 68 1 51 31 157 1 52 32 66 1 53 32 77 1 54 32 164 1 55 33 70 1 56 33 71 1 57 33 167 1 58 34 80 1 59 34 83 1 60 34 174 1 61 35 86 1 62 35 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