@MOLECULE 90479416 195 205 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.9092 8.6868 -3.4860 Cl 1 noname -0.0688 2 O1 11.5685 9.1088 4.6591 O.3 1 noname -0.3467 3 O2 10.4666 9.0748 2.5724 O.3 1 noname -0.3424 4 O3 14.5624 7.3657 3.6592 O.3 1 noname -0.3884 5 O4 1.9453 11.4339 -2.6585 O.3 1 noname -0.3411 6 O5 4.5394 13.8151 -3.8131 O.3 1 noname -0.3409 7 O6 2.9313 9.7992 -4.1367 O.3 1 noname -0.3467 8 O7 5.1696 12.4266 -2.0420 O.3 1 noname -0.2303 9 O8 0.6248 13.9809 -2.5173 O.3 1 noname -0.3873 10 O9 2.0743 16.0709 -4.2116 O.3 1 noname -0.3874 11 O10 1.3889 11.9753 -7.3168 O.3 1 noname -0.3900 12 O11 3.7987 10.1460 -7.3760 O.3 1 noname -0.3876 13 O12 6.2894 15.5406 -2.0949 O.3 1 noname -0.3934 14 O13 6.4726 10.0481 -2.3860 O.3 1 noname -0.1873 15 O14 6.4812 8.8504 1.0130 O.2 1 noname -0.2887 16 O15 4.7005 12.7955 0.6085 O.3 1 noname -0.1940 17 O16 7.2042 5.8253 4.8444 O.2 1 noname -0.2883 18 O17 4.4855 6.0285 0.5603 O.2 1 noname -0.2882 19 O18 9.2018 4.1362 -1.3213 O.3 1 noname -0.2125 20 O19 9.4792 6.2959 -1.6559 O.2 1 noname -0.2478 21 O20 3.2294 1.9974 0.2871 O.3 1 noname -0.2823 22 O21 4.3929 1.9601 -1.9233 O.3 1 noname -0.2804 23 O22 0.6964 6.1695 1.0770 O.2 1 noname -0.2896 24 O23 5.0643 5.8497 -4.4586 O.3 1 noname -0.2840 25 O24 -0.2182 12.8788 4.3393 O.3 1 noname -0.3861 26 O25 0.3163 9.0133 2.7864 O.2 1 noname -0.2890 27 O26 -0.9743 13.3944 -0.3409 O.2 1 noname -0.2900 28 O27 -1.3330 7.3490 -2.9528 O.2 1 noname -0.2978 29 N1 11.7572 6.2808 5.8248 N.3 1 noname -0.3229 30 N2 8.1623 6.8613 3.0951 N.3 1 noname -0.0630 31 N3 7.1826 7.0600 -0.1298 N.3 1 noname -0.0620 32 N4 4.8095 6.7427 2.6830 N.3 1 noname -0.0621 33 N5 2.3872 7.3046 0.1781 N.3 1 noname -0.0634 34 N6 0.5144 9.5933 0.5928 N.3 1 noname -0.0651 35 N7 -0.1954 12.2283 1.2902 N.3 1 noname -0.0646 36 N8 -3.6119 12.7522 -0.1837 N.3 1 noname -0.3093 37 N9 0.1905 5.9267 -2.1558 N.3 1 noname -0.0903 38 C1 12.4385 6.4570 4.5201 C.3 1 noname 0.0464 39 C2 13.5429 7.5675 4.6376 C.3 1 noname 0.0979 40 C3 11.4060 6.9067 3.4591 C.3 1 noname 0.0189 41 C4 12.9908 9.0325 4.4616 C.3 1 noname 0.0856 42 C5 10.7706 8.3079 3.7660 C.3 1 noname 0.1606 43 C6 12.9534 5.0434 4.1015 C.3 1 noname -0.0442 44 C7 2.6719 12.6932 -2.6037 C.3 1 noname 0.1404 45 C8 1.8801 13.8961 -3.1924 C.3 1 noname 0.1138 46 C9 13.6278 10.0435 5.4440 C.3 1 noname -0.0359 47 C10 2.6028 15.2702 -3.1337 C.3 1 noname 0.1112 48 C11 4.1664 12.6331 -3.0783 C.3 1 noname 0.1929 49 C12 4.1535 15.0904 -3.2420 C.3 1 noname 0.1124 50 C13 1.7566 10.5944 -3.8349 C.3 1 noname 0.1611 51 C14 9.6270 8.4530 1.5618 C.3 1 noname 0.1100 52 C15 1.0267 11.2110 -5.0661 C.3 1 noname 0.0272 53 C16 2.0441 11.3483 -6.2202 C.3 1 noname 0.0873 54 C17 2.6081 9.9500 -6.6081 C.3 1 noname 0.1061 55 C18 2.8933 9.0265 -5.3667 C.3 1 noname 0.0864 56 C19 8.2226 7.9359 2.1145 C.3 1 noname 0.1184 57 C20 4.8829 15.4325 -1.9166 C.3 1 noname 0.0722 58 C21 9.4534 9.4322 0.4079 C.2 1 noname -0.0385 59 C22 1.9597 7.7766 -5.2690 C.3 1 noname -0.0359 60 C23 7.2639 7.8851 0.9786 C.2 1 noname 0.0521 61 C24 4.9098 11.3562 -1.2302 C.2 1 noname 0.0668 62 C25 9.7050 9.0316 -0.9248 C.2 1 noname -0.0056 63 C26 8.7111 10.6256 0.5554 C.2 1 noname -0.0357 64 C27 7.0779 6.2062 3.6599 C.2 1 noname 0.0523 65 C28 5.3244 10.0716 -1.6045 C.2 1 noname 0.0458 66 C29 5.8748 5.7839 2.9166 C.3 1 noname 0.1132 67 C30 8.7579 9.3436 -1.9320 C.2 1 noname 0.0252 68 C31 7.8344 11.0076 -0.4839 C.2 1 noname -0.0106 69 C32 4.4045 11.5415 0.0653 C.2 1 noname 0.0458 70 C33 7.6512 10.1630 -1.6197 C.2 1 noname 0.0347 71 C34 7.5477 5.6700 -0.3608 C.3 1 noname 0.1263 72 C35 3.9120 9.1038 0.1822 C.2 1 noname -0.0316 73 C36 4.6794 8.9490 -1.0125 C.2 1 noname -0.0101 74 C37 3.3271 7.9690 0.9938 C.3 1 noname 0.1134 75 C38 3.7991 10.4162 0.6958 C.2 1 noname -0.0101 76 C39 5.5522 4.3255 2.7176 C.2 1 noname -0.0512 77 C40 6.4225 4.9532 -1.1249 C.2 1 noname -0.0101 78 C41 4.2347 6.8931 1.4286 C.2 1 noname 0.0527 79 C42 5.6160 3.7794 -0.7903 C.2 1 noname -0.0128 80 C43 6.1785 3.6234 1.6502 C.2 1 noname -0.0257 81 C44 5.3329 3.2720 0.5757 C.2 1 noname -0.0084 82 C45 8.7882 5.4079 -1.1244 C.2 1 noname 0.1464 83 C46 4.3832 3.7455 3.2307 C.2 1 noname -0.0392 84 C47 6.1745 5.6149 -2.3696 C.2 1 noname -0.0281 85 C48 4.1194 2.6681 1.0579 C.2 1 noname 0.0132 86 C49 4.8930 3.2124 -1.8945 C.2 1 noname 0.0244 87 C50 3.7121 2.8136 2.4163 C.2 1 noname -0.0247 88 C51 1.1114 7.2016 0.4931 C.2 1 noname 0.0507 89 C52 4.0434 13.1181 1.7487 C.2 1 noname 0.0049 90 C53 0.2509 8.2714 0.0157 C.3 1 noname 0.0960 91 C54 5.2761 5.1369 -3.3224 C.2 1 noname 0.0117 92 C55 4.6652 3.9099 -3.0917 C.2 1 noname 0.0001 93 C56 -0.0366 11.3222 2.4042 C.3 1 noname 0.1180 94 C57 0.6574 11.9599 3.6796 C.3 1 noname 0.1033 95 C58 2.9591 14.0049 1.6543 C.2 1 noname -0.0193 96 C59 4.2721 12.4150 2.9520 C.2 1 noname -0.0193 97 C60 1.9062 12.6869 3.3854 C.2 1 noname -0.0473 98 C61 0.2967 8.3153 -1.5421 C.3 1 noname 0.0452 99 C62 0.3493 9.9380 1.9373 C.2 1 noname 0.0509 100 C63 1.8834 13.8153 2.5337 C.2 1 noname -0.0369 101 C64 3.1559 12.1524 3.7662 C.2 1 noname -0.0369 102 C65 -2.5402 11.7748 0.1862 C.3 1 noname 0.0814 103 C66 -3.0596 10.8130 1.3000 C.3 1 noname -0.0269 104 C67 -1.2277 12.4524 0.4271 C.2 1 noname 0.0498 105 C68 -0.3272 7.1671 -2.2330 C.2 1 noname 0.0335 106 C69 -4.1376 9.7460 0.9189 C.3 1 noname -0.0451 107 C70 -3.4164 8.4372 0.4512 C.3 1 noname -0.0627 108 C71 -4.9727 9.4152 2.1908 C.3 1 noname -0.0627 109 C72 -4.0049 13.8203 0.7962 C.3 1 noname -0.0157 110 H1 14.0315 7.4640 5.6097 H 1 noname 0.0647 111 H2 10.6484 6.1308 3.3882 H 1 noname 0.0338 112 H3 11.8980 6.9469 2.4824 H 1 noname 0.0338 113 H4 13.1976 9.3841 3.4441 H 1 noname 0.0629 114 H5 9.8517 8.1920 4.3445 H 1 noname 0.0923 115 H6 13.4568 5.0835 3.1343 H 1 noname 0.0250 116 H7 12.1182 4.3454 3.9972 H 1 noname 0.0250 117 H8 13.6368 4.6381 4.8457 H 1 noname 0.0250 118 H9 2.7061 12.9158 -1.5349 H 1 noname 0.0687 119 H10 11.2797 7.1505 6.0714 H 1 noname 0.1190 120 H11 11.0182 5.5902 5.6822 H 1 noname 0.1190 121 H12 1.7318 13.7139 -4.2534 H 1 noname 0.0658 122 H13 14.7136 10.0487 5.3371 H 1 noname 0.0258 123 H14 13.2543 11.0469 5.2345 H 1 noname 0.0258 124 H15 13.3722 9.7892 6.4755 H 1 noname 0.0258 125 H16 2.3475 15.8068 -2.2097 H 1 noname 0.0657 126 H17 4.2829 11.8366 -3.8093 H 1 noname 0.0956 127 H18 4.5123 15.8321 -3.9429 H 1 noname 0.0657 128 H19 1.0451 9.8683 -3.4911 H 1 noname 0.0923 129 H20 10.1364 7.5738 1.1624 H 1 noname 0.0678 130 H21 15.2031 8.0898 3.8169 H 1 noname 0.2106 131 H22 0.2268 10.5472 -5.4152 H 1 noname 0.0346 132 H23 0.5407 12.1543 -4.8186 H 1 noname 0.0346 133 H24 2.8783 11.9917 -5.9214 H 1 noname 0.0630 134 H25 1.8892 9.4534 -7.2670 H 1 noname 0.0655 135 H26 3.9000 8.6165 -5.4787 H 1 noname 0.0629 136 H27 7.9232 8.7670 2.7689 H 1 noname 0.0597 137 H28 4.5119 16.3769 -1.5001 H 1 noname 0.0591 138 H29 4.6829 14.6490 -1.1921 H 1 noname 0.0591 139 H30 1.9726 7.2090 -6.2021 H 1 noname 0.0258 140 H31 0.9245 8.0520 -5.0621 H 1 noname 0.0258 141 H32 2.3024 7.1129 -4.4741 H 1 noname 0.0258 142 H33 0.1501 14.7391 -2.9117 H 1 noname 0.2106 143 H34 2.5572 16.9242 -4.1811 H 1 noname 0.2106 144 H35 8.9891 6.6414 3.5161 H 1 noname 0.1320 145 H36 2.0620 12.0265 -8.0270 H 1 noname 0.2105 146 H37 4.0965 9.2422 -7.6163 H 1 noname 0.2106 147 H38 10.5026 8.4305 -1.1285 H 1 noname 0.0643 148 H39 8.6956 11.1326 1.4429 H 1 noname 0.0627 149 H40 6.7112 7.4739 -0.8670 H 1 noname 0.1322 150 H41 6.6009 15.6869 -1.1783 H 1 noname 0.2101 151 H42 6.3489 5.9171 1.9923 H 1 noname 0.0618 152 H43 7.2717 11.8446 -0.3497 H 1 noname 0.0650 153 H44 7.8231 5.2633 0.5862 H 1 noname 0.0630 154 H45 4.8410 8.0175 -1.3951 H 1 noname 0.0654 155 H46 2.8499 8.3369 1.9089 H 1 noname 0.0618 156 H47 3.2870 10.5305 1.5663 H 1 noname 0.0654 157 H48 4.5452 7.3349 3.4066 H 1 noname 0.1322 158 H49 7.1885 3.5810 1.5768 H 1 noname 0.0633 159 H50 2.7081 6.8680 -0.6294 H 1 noname 0.1322 160 H51 3.9833 4.0458 4.1222 H 1 noname 0.0627 161 H52 6.6594 6.4804 -2.6230 H 1 noname 0.0653 162 H53 2.8906 2.3318 2.7833 H 1 noname 0.0650 163 H54 -0.7491 7.9911 0.2933 H 1 noname 0.0571 164 H55 4.0530 3.5138 -3.8089 H 1 noname 0.0677 165 H56 -1.0125 11.1860 2.8588 H 1 noname 0.0597 166 H57 0.8505 11.1541 4.3982 H 1 noname 0.0673 167 H58 2.8978 14.6977 0.9033 H 1 noname 0.0650 168 H59 5.1677 11.9602 3.1430 H 1 noname 0.0650 169 H60 0.7319 10.3085 -0.0623 H 1 noname 0.1319 170 H61 -0.2390 9.2221 -1.8194 H 1 noname 0.0382 171 H62 1.3260 8.3882 -1.9194 H 1 noname 0.0382 172 H63 9.9965 3.9643 -1.8671 H 1 noname 0.2213 173 H64 1.0433 14.3940 2.4375 H 1 noname 0.0627 174 H65 3.2336 11.4846 4.5397 H 1 noname 0.0627 175 H66 2.5275 1.6648 0.8865 H 1 noname 0.2182 176 H67 0.5669 12.7871 1.1040 H 1 noname 0.1320 177 H68 4.9537 1.4475 -1.3086 H 1 noname 0.2182 178 H69 -2.3923 11.1676 -0.6958 H 1 noname 0.0562 179 H70 -3.3786 11.4061 2.1458 H 1 noname 0.0290 180 H71 -2.2515 10.1775 1.6794 H 1 noname 0.0290 181 H72 4.4140 5.3375 -4.9828 H 1 noname 0.2181 182 H73 -4.7925 10.0777 0.1186 H 1 noname 0.0298 183 H74 -1.0116 12.3439 4.5483 H 1 noname 0.2110 184 H75 -3.2961 13.2596 -1.0121 H 1 noname 0.1226 185 H76 -5.6236 8.5440 2.0553 H 1 noname 0.0233 186 H77 -5.6072 10.2650 2.4536 H 1 noname 0.0233 187 H78 -4.3264 9.2063 3.0523 H 1 noname 0.0233 188 H79 -4.0941 7.6140 0.2511 H 1 noname 0.0233 189 H80 -2.8334 8.6257 -0.4524 H 1 noname 0.0233 190 H81 -2.7385 8.0845 1.2374 H 1 noname 0.0233 191 H82 0.9878 5.7634 -1.6296 H 1 noname 0.1271 192 H83 -0.2212 5.1927 -2.6387 H 1 noname 0.1271 193 H84 -4.7776 14.4900 0.3797 H 1 noname 0.0391 194 H85 -4.4040 13.3862 1.7114 H 1 noname 0.0391 195 H86 -3.1232 14.4118 1.0430 H 1 noname 0.0391 @BOND 1 1 67 1 2 2 41 1 3 2 42 1 4 42 3 1 5 51 3 1 6 39 4 1 7 4 130 1 8 44 5 1 9 50 5 1 10 6 48 1 11 6 49 1 12 7 50 1 13 7 55 1 14 48 8 1 15 8 61 1 16 45 9 1 17 9 142 1 18 47 10 1 19 10 143 1 20 53 11 1 21 11 145 1 22 54 12 1 23 12 146 1 24 13 57 1 25 13 150 1 26 14 65 1 27 14 70 1 28 15 60 2 29 16 69 1 30 16 89 1 31 17 64 2 32 18 78 2 33 19 82 1 34 19 172 1 35 20 82 2 36 21 85 1 37 21 175 1 38 22 86 1 39 22 177 1 40 23 88 2 41 24 91 1 42 24 181 1 43 94 25 1 44 25 183 1 45 26 99 2 46 27 104 2 47 28 105 2 48 38 29 1 49 29 119 1 50 29 120 1 51 30 56 1 52 30 64 1 53 30 144 1 54 31 60 1 55 31 71 1 56 31 149 1 57 32 66 1 58 32 78 1 59 32 157 1 60 33 74 1 61 33 88 1 62 33 159 1 63 34 90 1 64 34 99 1 65 34 169 1 66 93 35 1 67 35 104 1 68 35 176 1 69 102 36 1 70 36 109 1 71 36 184 1 72 37 105 1 73 37 191 1 74 37 192 1 75 38 39 1 76 38 40 1 77 38 43 1 78 39 41 1 79 39 110 1 80 40 42 1 81 40 111 1 82 40 112 1 83 41 46 1 84 41 113 1 85 42 114 1 86 43 115 1 87 43 116 1 88 43 117 1 89 44 45 1 90 44 48 1 91 44 118 1 92 45 47 1 93 45 121 1 94 46 122 1 95 46 123 1 96 46 124 1 97 47 49 1 98 47 125 1 99 48 126 1 100 49 57 1 101 49 127 1 102 50 52 1 103 50 128 1 104 51 56 1 105 51 58 1 106 51 129 1 107 52 53 1 108 52 131 1 109 52 132 1 110 53 54 1 111 53 133 1 112 54 55 1 113 54 134 1 114 55 59 1 115 55 135 1 116 56 60 1 117 56 136 1 118 57 137 1 119 57 138 1 120 58 62 2 121 58 63 1 122 59 139 1 123 59 140 1 124 59 141 1 125 61 65 1 126 61 69 2 127 62 67 1 128 62 147 1 129 63 68 2 130 63 148 1 131 64 66 1 132 65 73 2 133 66 76 1 134 66 151 1 135 67 70 2 136 68 70 1 137 68 152 1 138 69 75 1 139 71 77 1 140 71 82 1 141 71 153 1 142 72 73 1 143 72 74 1 144 72 75 2 145 73 154 1 146 74 78 1 147 74 155 1 148 75 156 1 149 76 80 2 150 76 83 1 151 77 79 2 152 77 84 1 153 79 81 1 154 79 86 1 155 80 81 1 156 80 158 1 157 81 85 2 158 83 87 2 159 83 160 1 160 84 91 2 161 84 161 1 162 85 87 1 163 86 92 2 164 87 162 1 165 88 90 1 166 89 95 2 167 89 96 1 168 90 98 1 169 90 163 1 170 91 92 1 171 92 164 1 172 93 94 1 173 93 99 1 174 93 165 1 175 94 97 1 176 94 166 1 177 95 100 1 178 95 167 1 179 96 101 2 180 96 168 1 181 97 100 2 182 97 101 1 183 98 105 1 184 98 170 1 185 98 171 1 186 100 173 1 187 101 174 1 188 102 103 1 189 102 104 1 190 102 178 1 191 103 106 1 192 103 179 1 193 103 180 1 194 106 107 1 195 106 108 1 196 106 182 1 197 107 188 1 198 107 189 1 199 107 190 1 200 108 185 1 201 108 186 1 202 108 187 1 203 109 193 1 204 109 194 1 205 109 195 1 @SUBSTRUCTURE 1 noname 1