@MOLECULE 76972430 204 216 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.1273 16.4257 7.4786 Cl 1 noname -0.0688 2 Cl2 5.8095 23.0860 5.2740 Cl 1 noname -0.0697 3 O1 15.4274 19.2789 10.4652 O.3 1 noname -0.3338 4 O2 13.4238 18.3692 9.6480 O.3 1 noname -0.2310 5 O3 13.1043 22.4363 11.6234 O.3 1 noname -0.3883 6 O4 6.0844 13.1024 -2.9154 O.3 1 noname -0.3409 7 O5 15.3154 21.2569 13.2372 O.3 1 noname -0.3869 8 O6 7.0980 11.9097 -1.1068 O.3 1 noname -0.2465 9 O7 3.5396 14.3620 -1.8355 O.3 1 noname -0.3873 10 O8 2.9273 11.1345 -3.3269 O.3 1 noname -0.3874 11 O9 4.6513 13.1660 0.4884 O.3 1 noname -0.3849 12 O10 15.0351 16.8031 11.7904 O.3 1 noname -0.2098 13 O11 5.2464 13.6657 -5.5044 O.3 1 noname -0.3934 14 O12 13.3977 17.8895 12.8430 O.2 1 noname -0.2442 15 O13 14.2064 22.5232 6.5612 O.2 1 noname -0.2962 16 O14 13.5461 18.9195 6.8438 O.3 1 noname -0.1873 17 O15 11.1166 17.4137 10.7589 O.3 1 noname -0.1940 18 O16 10.2245 11.7989 -4.6458 O.3 1 noname -0.2839 19 O17 15.4837 14.7065 2.5585 O.3 1 noname -0.3861 20 O18 8.2168 18.0787 4.1397 O.2 1 noname -0.2882 21 O19 8.2017 10.8926 1.1234 O.3 1 noname -0.2823 22 O20 11.7602 14.5955 3.9798 O.2 1 noname -0.2883 23 O21 13.5308 13.2265 1.7726 O.2 1 noname -0.2887 24 O22 10.6799 16.2032 -2.2538 O.3 1 noname -0.2125 25 O23 11.0901 16.7260 -0.1616 O.2 1 noname -0.2478 26 O24 8.1025 19.6313 8.6852 O.2 1 noname -0.2882 27 O25 6.0115 20.6685 10.2519 O.2 1 noname -0.2896 28 O26 11.3281 24.4333 6.9832 O.3 1 noname -0.1948 29 O27 8.1539 24.5964 13.0127 O.2 1 noname -0.2886 30 O28 7.7610 24.7808 3.8639 O.3 1 noname -0.2759 31 O29 13.8714 24.7485 8.1552 O.3 1 noname -0.2751 32 N1 14.0508 21.7391 8.6231 N.3 1 noname -0.0727 33 N2 9.4124 16.2397 4.7018 N.3 1 noname -0.0621 34 N3 11.9408 13.8493 0.4575 N.3 1 noname -0.0620 35 N4 8.0561 19.2562 6.4595 N.3 1 noname -0.0621 36 N5 12.0988 16.1277 2.3473 N.3 1 noname -0.0630 37 N6 7.1650 22.1143 8.9415 N.3 1 noname -0.0634 38 N7 8.2421 23.4123 11.0694 N.3 1 noname -0.0648 39 N8 8.1930 26.4121 10.4759 N.3 1 noname -0.3057 40 C1 13.6632 20.9187 9.7517 C.3 1 noname 0.0940 41 C2 14.1011 21.5467 11.1394 C.3 1 noname 0.1037 42 C3 14.4609 20.5729 12.3216 C.3 1 noname 0.1176 43 C4 14.3163 19.5050 9.5781 C.3 1 noname 0.1829 44 C5 15.1544 19.2427 11.8755 C.3 1 noname 0.1743 45 C6 3.5635 12.9460 -1.7778 C.3 1 noname 0.1134 46 C7 3.6143 12.3901 -3.2596 C.3 1 noname 0.1112 47 C8 4.7496 12.5477 -0.8049 C.3 1 noname 0.1338 48 C9 5.1537 12.2068 -3.5934 C.3 1 noname 0.1124 49 C10 6.1258 12.9177 -1.4746 C.3 1 noname 0.1923 50 C11 14.4814 17.9618 12.2216 C.2 1 noname 0.1515 51 C12 13.4841 21.9030 7.3754 C.2 1 noname 0.0402 52 C13 5.4430 12.3227 -5.0870 C.3 1 noname 0.0722 53 C14 12.1511 21.4451 6.9111 C.3 1 noname 0.0212 54 C15 12.3517 18.1886 8.7995 C.2 1 noname 0.0667 55 C16 11.8895 21.5094 5.3651 C.3 1 noname -0.0450 56 C17 10.5131 20.9863 4.9006 C.3 1 noname -0.0528 57 C18 8.3713 12.2112 -1.5085 C.2 1 noname 0.0281 58 C19 12.4013 18.3831 7.3946 C.2 1 noname 0.0457 59 C20 11.1678 17.7118 9.4059 C.2 1 noname 0.0457 60 C21 9.2739 12.9725 -0.6993 C.2 1 noname -0.0075 61 C22 10.3013 21.3776 3.4441 C.3 1 noname -0.0533 62 C23 9.9911 17.8466 7.2209 C.2 1 noname -0.0316 63 C24 10.4679 13.4596 -1.3548 C.2 1 noname -0.0089 64 C25 8.6718 17.9142 6.4707 C.3 1 noname 0.1134 65 C26 11.2281 18.1620 6.6249 C.2 1 noname -0.0101 66 C27 10.0116 17.5292 8.6048 C.2 1 noname -0.0101 67 C28 8.8256 21.3597 3.1203 C.3 1 noname -0.0533 68 C29 8.9406 13.1862 0.7052 C.2 1 noname -0.0083 69 C30 11.4973 14.4035 -0.7829 C.3 1 noname 0.1263 70 C31 8.7231 11.7568 -2.7933 C.2 1 noname 0.0053 71 C32 9.8156 15.8592 3.3447 C.3 1 noname 0.1132 72 C33 8.6199 21.7537 1.6563 C.3 1 noname -0.0533 73 C34 13.2934 15.6127 1.6744 C.3 1 noname 0.1180 74 C35 9.1074 14.6563 2.7365 C.2 1 noname -0.0511 75 C36 10.7492 13.0467 -2.6837 C.2 1 noname -0.0248 76 C37 9.1400 14.4493 1.3355 C.2 1 noname -0.0253 77 C38 8.7786 17.4232 5.0520 C.2 1 noname 0.0527 78 C39 9.9085 12.1836 -3.3883 C.2 1 noname 0.0130 79 C40 14.7197 15.8837 2.3081 C.3 1 noname 0.1033 80 C41 11.2950 15.5282 3.2866 C.2 1 noname 0.0523 81 C42 8.4280 12.1591 1.5495 C.2 1 noname 0.0136 82 C43 7.1256 21.7356 1.3284 C.3 1 noname -0.0535 83 C44 12.9692 14.2119 1.2652 C.2 1 noname 0.0521 84 C45 8.5032 13.6351 3.4994 C.2 1 noname -0.0388 85 C46 14.6646 16.7438 3.5134 C.2 1 noname -0.0386 86 C47 14.0713 18.2617 5.7902 C.2 1 noname 0.0347 87 C48 8.1188 12.4199 2.8969 C.2 1 noname -0.0246 88 C49 11.0849 15.8184 -1.0184 C.2 1 noname 0.1464 89 C50 7.8473 20.1049 7.5586 C.2 1 noname 0.0527 90 C51 10.3554 18.3455 11.4210 C.2 1 noname 0.0043 91 C52 6.9199 22.1295 -0.1357 C.3 1 noname -0.0561 92 C53 7.2448 21.4973 7.6159 C.3 1 noname 0.1148 93 C54 14.9500 16.2442 4.8078 C.2 1 noname -0.0057 94 C55 14.2717 18.0936 3.3785 C.2 1 noname -0.0358 95 C56 14.6916 17.0114 5.9500 C.2 1 noname 0.0252 96 C57 13.9897 18.8520 4.5174 C.2 1 noname -0.0106 97 C58 7.2433 22.4144 11.3955 C.3 1 noname 0.0918 98 C59 7.6873 21.5143 12.5863 C.3 1 noname -0.0035 99 C60 8.6513 20.4241 12.3257 C.2 1 noname -0.0596 100 C61 9.0545 18.0510 11.8715 C.2 1 noname -0.0217 101 C62 10.8437 19.6478 11.6254 C.2 1 noname -0.0217 102 C63 7.9938 22.5797 6.8492 C.2 1 noname 0.0083 103 C64 5.4256 22.1114 -0.4636 C.3 1 noname -0.0654 104 C65 6.7842 21.6529 10.1733 C.2 1 noname 0.0506 105 C66 8.2157 19.0764 12.3501 C.2 1 noname -0.0450 106 C67 10.0047 20.6947 12.0316 C.2 1 noname -0.0450 107 C68 9.2954 22.9797 7.2793 C.2 1 noname -0.0144 108 C69 7.4389 23.2794 5.7338 C.2 1 noname 0.0169 109 C70 8.5497 24.5160 11.8267 C.2 1 noname 0.0515 110 C71 9.2249 25.7159 11.2664 C.3 1 noname 0.1068 111 C72 10.0696 23.9587 6.5968 C.2 1 noname 0.0176 112 C73 8.2397 24.1675 4.9800 C.2 1 noname 0.0427 113 C74 9.5405 24.4755 5.4042 C.2 1 noname 0.0143 114 C75 10.4601 25.4267 10.4790 C.2 1 noname -0.0453 115 C76 11.4664 24.8465 8.2973 C.2 1 noname 0.0306 116 C77 10.3674 25.2495 9.0859 C.2 1 noname -0.0045 117 C78 11.7381 25.3021 11.0724 C.2 1 noname -0.0477 118 C79 12.7454 24.8779 8.8915 C.2 1 noname 0.0317 119 C80 12.8788 25.0779 10.2773 C.2 1 noname -0.0191 120 C81 8.7668 27.6171 9.8791 C.3 1 noname -0.0153 121 H1 12.5821 20.8606 9.6924 H 1 noname 0.0550 122 H2 14.9922 22.1471 10.9545 H 1 noname 0.0647 123 H3 13.5693 20.3565 12.9084 H 1 noname 0.0661 124 H4 14.8588 19.4662 8.6445 H 1 noname 0.0945 125 H5 16.1366 19.1750 12.3659 H 1 noname 0.0743 126 H6 2.6338 12.6620 -1.3005 H 1 noname 0.0658 127 H7 3.1040 13.1070 -3.9164 H 1 noname 0.0657 128 H8 14.8925 22.2018 8.7581 H 1 noname 0.1316 129 H9 4.6967 11.4547 -0.6548 H 1 noname 0.0682 130 H10 5.4155 11.1794 -3.3519 H 1 noname 0.0657 131 H11 6.4705 13.8755 -1.0476 H 1 noname 0.0956 132 H12 13.3920 22.8141 12.4807 H 1 noname 0.2106 133 H13 14.8534 22.0473 13.5870 H 1 noname 0.2107 134 H14 4.7689 11.6682 -5.6395 H 1 noname 0.0591 135 H15 6.4746 12.0292 -5.2811 H 1 noname 0.0591 136 H16 11.3733 22.0010 7.4346 H 1 noname 0.0361 137 H17 11.9776 20.4346 7.2810 H 1 noname 0.0361 138 H18 12.0260 22.5329 5.0158 H 1 noname 0.0271 139 H19 12.6601 20.9344 4.8516 H 1 noname 0.0271 140 H20 2.7474 14.6553 -2.3322 H 1 noname 0.2106 141 H21 2.9603 10.7928 -4.2449 H 1 noname 0.2106 142 H22 3.8127 12.8950 0.9171 H 1 noname 0.2108 143 H23 9.7295 21.4310 5.5140 H 1 noname 0.0267 144 H24 10.4287 19.9085 5.0399 H 1 noname 0.0267 145 H25 10.6982 22.3787 3.2755 H 1 noname 0.0266 146 H26 10.8591 20.7222 2.7752 H 1 noname 0.0266 147 H27 14.5895 15.9465 11.9608 H 1 noname 0.2214 148 H28 7.9876 17.2335 6.9836 H 1 noname 0.0618 149 H29 11.2776 18.2814 5.6139 H 1 noname 0.0654 150 H30 9.1519 17.1946 9.0579 H 1 noname 0.0654 151 H31 8.3038 22.0680 3.7639 H 1 noname 0.0266 152 H32 8.4294 20.3579 3.2861 H 1 noname 0.0266 153 H33 5.4322 13.7401 -6.4637 H 1 noname 0.2101 154 H34 12.4231 14.3430 -1.3595 H 1 noname 0.0630 155 H35 8.0992 11.1392 -3.3256 H 1 noname 0.0677 156 H36 9.6333 16.7268 2.7052 H 1 noname 0.0618 157 H37 9.0162 22.7555 1.4905 H 1 noname 0.0266 158 H38 9.1417 21.0455 1.0127 H 1 noname 0.0266 159 H39 13.3282 16.1848 0.7517 H 1 noname 0.0597 160 H40 11.5890 13.3699 -3.1666 H 1 noname 0.0653 161 H41 9.3637 15.2540 0.7662 H 1 noname 0.0633 162 H42 15.3400 16.4067 1.5763 H 1 noname 0.0673 163 H43 9.6776 15.6168 5.4322 H 1 noname 0.1322 164 H44 11.5348 13.0033 0.6959 H 1 noname 0.1322 165 H45 7.7724 19.5781 5.5792 H 1 noname 0.1322 166 H46 6.6038 22.4438 1.9719 H 1 noname 0.0266 167 H47 6.7293 20.7338 1.4942 H 1 noname 0.0266 168 H48 11.7130 16.9355 1.9842 H 1 noname 0.1320 169 H49 8.3700 13.7366 4.5052 H 1 noname 0.0627 170 H50 7.6396 11.7100 3.4554 H 1 noname 0.0650 171 H51 7.3162 23.1313 -0.3015 H 1 noname 0.0264 172 H52 7.4417 21.4213 -0.7793 H 1 noname 0.0264 173 H53 6.2141 21.3734 7.2708 H 1 noname 0.0619 174 H54 15.3295 15.3097 4.9342 H 1 noname 0.0643 175 H55 14.1539 18.5219 2.4585 H 1 noname 0.0627 176 H56 13.7099 19.8202 4.4034 H 1 noname 0.0650 177 H57 6.3829 22.9707 11.7814 H 1 noname 0.0569 178 H58 6.8061 21.1089 13.0836 H 1 noname 0.0337 179 H59 8.1672 22.2219 13.2622 H 1 noname 0.0337 180 H60 9.5153 11.2220 -4.9989 H 1 noname 0.2181 181 H61 7.4559 23.0371 8.9713 H 1 noname 0.1322 182 H62 8.7145 17.0887 11.8317 H 1 noname 0.0650 183 H63 11.8190 19.8258 11.4506 H 1 noname 0.0650 184 H64 16.3480 14.9547 2.9481 H 1 noname 0.2110 185 H65 5.2791 22.3921 -1.5066 H 1 noname 0.0230 186 H66 4.9038 22.8197 0.1800 H 1 noname 0.0230 187 H67 5.0293 21.1096 -0.2978 H 1 noname 0.0230 188 H68 7.8509 10.3563 1.8649 H 1 noname 0.2182 189 H69 7.2785 18.8258 12.6766 H 1 noname 0.0626 190 H70 10.3856 21.6429 12.0874 H 1 noname 0.0626 191 H71 10.3926 17.1293 -2.4180 H 1 noname 0.2213 192 H72 8.6924 23.3316 10.2156 H 1 noname 0.1319 193 H73 9.7009 22.5535 8.1193 H 1 noname 0.0654 194 H74 9.4788 26.4255 12.0638 H 1 noname 0.0614 195 H75 10.1060 25.0942 4.8417 H 1 noname 0.0678 196 H76 7.4143 26.6712 11.0850 H 1 noname 0.1229 197 H77 9.4690 25.3891 8.6298 H 1 noname 0.0654 198 H78 11.8506 25.3855 12.0863 H 1 noname 0.0627 199 H79 13.8060 25.0505 10.7097 H 1 noname 0.0651 200 H80 8.4580 25.3539 3.4816 H 1 noname 0.2182 201 H81 8.0040 28.1317 9.2948 H 1 noname 0.0391 202 H82 9.1268 28.2773 10.6682 H 1 noname 0.0391 203 H83 9.5973 27.3408 9.2295 H 1 noname 0.0391 204 H84 14.6537 24.7958 8.7435 H 1 noname 0.2183 @BOND 1 1 95 1 2 2 108 1 3 3 43 1 4 3 44 1 5 43 4 1 6 4 54 1 7 41 5 1 8 5 132 1 9 6 48 1 10 6 49 1 11 42 7 1 12 7 133 1 13 49 8 1 14 8 57 1 15 45 9 1 16 9 140 1 17 46 10 1 18 10 141 1 19 47 11 1 20 11 142 1 21 12 50 1 22 12 147 1 23 13 52 1 24 13 153 1 25 14 50 2 26 15 51 2 27 16 58 1 28 16 86 1 29 17 59 1 30 17 90 1 31 18 78 1 32 18 180 1 33 79 19 1 34 19 184 1 35 20 77 2 36 21 81 1 37 21 188 1 38 22 80 2 39 23 83 2 40 24 88 1 41 24 191 1 42 25 88 2 43 26 89 2 44 27 104 2 45 28 111 1 46 28 115 1 47 29 109 2 48 30 112 1 49 30 200 1 50 31 118 1 51 31 204 1 52 40 32 1 53 32 51 1 54 32 128 1 55 33 71 1 56 33 77 1 57 33 163 1 58 34 69 1 59 34 83 1 60 34 164 1 61 35 64 1 62 35 89 1 63 35 165 1 64 36 73 1 65 36 80 1 66 36 168 1 67 37 92 1 68 37 104 1 69 37 181 1 70 38 97 1 71 38 109 1 72 38 192 1 73 110 39 1 74 39 120 1 75 39 196 1 76 40 41 1 77 40 43 1 78 40 121 1 79 41 42 1 80 41 122 1 81 42 44 1 82 42 123 1 83 43 124 1 84 44 50 1 85 44 125 1 86 45 46 1 87 45 47 1 88 45 126 1 89 46 48 1 90 46 127 1 91 47 49 1 92 47 129 1 93 48 52 1 94 48 130 1 95 49 131 1 96 51 53 1 97 52 134 1 98 52 135 1 99 53 55 1 100 53 136 1 101 53 137 1 102 54 58 1 103 54 59 2 104 55 56 1 105 55 138 1 106 55 139 1 107 56 61 1 108 56 143 1 109 56 144 1 110 57 60 1 111 57 70 2 112 58 65 2 113 59 66 1 114 60 63 2 115 60 68 1 116 61 67 1 117 61 145 1 118 61 146 1 119 62 64 1 120 62 65 1 121 62 66 2 122 63 69 1 123 63 75 1 124 64 77 1 125 64 148 1 126 65 149 1 127 66 150 1 128 67 72 1 129 67 151 1 130 67 152 1 131 68 76 1 132 68 81 2 133 69 88 1 134 69 154 1 135 70 78 1 136 70 155 1 137 71 74 1 138 71 80 1 139 71 156 1 140 72 82 1 141 72 157 1 142 72 158 1 143 73 79 1 144 73 83 1 145 73 159 1 146 74 76 2 147 74 84 1 148 75 78 2 149 75 160 1 150 76 161 1 151 79 85 1 152 79 162 1 153 81 87 1 154 82 91 1 155 82 166 1 156 82 167 1 157 84 87 2 158 84 169 1 159 85 93 2 160 85 94 1 161 86 95 2 162 86 96 1 163 87 170 1 164 89 92 1 165 90 100 2 166 90 101 1 167 91 103 1 168 91 171 1 169 91 172 1 170 92 102 1 171 92 173 1 172 93 95 1 173 93 174 1 174 94 96 2 175 94 175 1 176 96 176 1 177 97 98 1 178 97 104 1 179 97 177 1 180 98 99 1 181 98 178 1 182 98 179 1 183 99 105 2 184 99 106 1 185 100 105 1 186 100 182 1 187 101 106 2 188 101 183 1 189 102 107 1 190 102 108 2 191 103 185 1 192 103 186 1 193 103 187 1 194 105 189 1 195 106 190 1 196 107 111 2 197 107 193 1 198 108 112 1 199 109 110 1 200 110 114 1 201 110 194 1 202 111 113 1 203 112 113 2 204 113 195 1 205 114 116 2 206 114 117 1 207 115 116 1 208 115 118 2 209 116 197 1 210 117 119 2 211 117 198 1 212 118 119 1 213 119 199 1 214 120 201 1 215 120 202 1 216 120 203 1 @SUBSTRUCTURE 1 noname 1