@MOLECULE DB04431 202 212 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.2386 -1.1299 8.0056 Cl 1 noname -0.0688 2 C1 7.8780 -1.5244 7.9516 C.2 1 noname 0.0253 3 C2 8.3700 -2.4873 6.9914 C.2 1 noname 0.0347 4 C3 8.7912 -0.9188 8.8442 C.2 1 noname -0.0055 5 O1 7.4983 -3.4134 6.4244 O.3 1 noname -0.1872 6 C4 9.7702 -2.6842 6.7559 C.2 1 noname -0.0106 7 C5 10.1714 -1.2567 8.7256 C.2 1 noname -0.0384 8 C6 7.1815 -4.3505 7.4057 C.2 1 noname 0.0464 9 C7 10.6877 -2.0663 7.6335 C.2 1 noname -0.0357 10 C8 11.1291 -0.7023 9.7628 C.3 1 noname 0.1093 11 C9 5.9500 -4.2218 8.1004 C.2 1 noname 0.0673 12 C10 8.1094 -5.3148 7.8529 C.2 1 noname -0.0080 13 O2 10.6222 0.3811 10.6782 O.3 1 noname -0.3855 14 C11 12.0414 -1.8190 10.4494 C.3 1 noname 0.1461 15 O3 5.0205 -3.4169 7.5356 O.3 1 noname -0.2302 16 C12 5.6808 -4.8929 9.3234 C.2 1 noname 0.0464 17 C13 7.9181 -5.9350 9.1147 C.2 1 noname -0.0288 18 N1 13.2760 -1.1839 10.9318 N.2 1 noname -0.2148 19 C14 11.4115 -2.4394 11.6017 C.2 1 noname 0.0355 20 C15 4.1744 -4.1693 6.6663 C.3 1 noname 0.1929 21 O4 4.3849 -4.8084 9.8663 O.3 1 noname -0.1872 22 C16 6.7414 -5.6960 9.8517 C.2 1 noname -0.0080 23 C17 8.9911 -6.7278 9.7475 C.3 1 noname 0.1414 24 C18 14.4072 -1.5710 10.4890 C.2 1 noname 0.0307 25 O5 10.8848 -1.6055 12.4790 O.3 1 noname -0.2575 26 N2 11.2957 -3.6865 11.8856 N.2 1 noname -0.2126 27 O6 4.8650 -4.9060 5.6158 O.3 1 noname -0.3409 28 C19 3.1290 -3.0885 6.2116 C.3 1 noname 0.1404 29 C20 3.8576 -6.0709 10.0671 C.2 1 noname 0.0347 30 N3 10.1266 -5.9541 9.8878 N.2 1 noname -0.2104 31 C21 9.3206 -7.9573 9.0623 C.2 1 noname 0.0377 32 O7 14.4696 -2.5422 9.5972 O.3 1 noname -0.2602 33 C22 15.6083 -0.9531 10.9584 C.3 1 noname 0.0717 34 C23 11.7013 -4.8120 11.1793 C.3 1 noname 0.1278 35 C24 4.1530 -5.0808 4.3744 C.3 1 noname 0.1124 36 O8 1.8134 -3.6007 6.2295 O.3 1 noname -0.3409 37 C25 3.4781 -2.5834 4.7963 C.3 1 noname 0.1138 38 C26 3.9765 -6.5523 11.4109 C.2 1 noname 0.0253 39 C27 3.5907 -6.9027 8.9273 C.2 1 noname -0.0105 40 C28 10.5583 -5.6582 11.0486 C.2 1 noname 0.0356 41 O9 9.4604 -7.8724 7.7524 O.3 1 noname -0.2568 42 N4 9.4942 -9.1251 9.5758 N.2 1 noname -0.2089 43 N5 16.3200 -0.3525 9.8313 N.3 1 noname -0.3099 44 C29 16.4985 -2.0065 11.6208 C.3 1 noname -0.0276 45 C30 12.8128 -5.5505 11.9295 C.3 1 noname 0.0745 46 C31 3.6887 -3.7288 3.7420 C.3 1 noname 0.1112 47 C32 5.1273 -5.7704 3.4168 C.3 1 noname 0.0722 48 C33 1.3856 -4.1238 7.5269 C.3 1 noname 0.1653 49 O10 4.6477 -1.7703 4.9362 O.3 1 noname -0.3873 50 Cl2 3.8805 -5.5153 12.7381 Cl 1 noname -0.0688 51 C34 4.1795 -7.9499 11.5661 C.2 1 noname -0.0054 52 C35 3.8195 -8.2927 9.0985 C.2 1 noname -0.0356 53 O11 9.9539 -6.1299 12.1231 O.3 1 noname -0.2578 54 C36 9.4508 -9.6002 10.8990 C.3 1 noname 0.1412 55 C37 15.4694 0.6540 9.1984 C.3 1 noname -0.0157 56 C38 17.7837 -1.3453 12.1231 C.3 1 noname -0.0452 57 C39 13.2096 -6.7022 11.1805 C.2 1 noname 0.1039 58 O12 2.4400 -3.9090 3.0867 O.3 1 noname -0.3874 59 O13 5.5198 -7.0219 3.9611 O.3 1 noname -0.3934 60 O14 0.0538 -4.6667 7.3352 O.3 1 noname -0.3463 61 C40 1.5691 -3.1938 8.7962 C.3 1 noname 0.0548 62 C41 4.2274 -8.7666 10.3939 C.2 1 noname -0.0382 63 C42 8.1784 -9.2798 11.5365 C.2 1 noname 0.0371 64 C43 9.8730 -11.0280 10.8832 C.2 1 noname -0.0485 65 C44 18.6739 -2.3987 12.7855 C.3 1 noname -0.0627 66 C45 17.4338 -0.2593 13.1424 C.3 1 noname -0.0627 67 O15 13.6883 -6.5620 9.9584 O.3 1 noname -0.2324 68 N6 13.1010 -7.8645 11.6932 N.2 1 noname 0.1953 69 C46 -1.0913 -3.8121 7.6680 C.3 1 noname 0.0907 70 C47 0.3746 -3.2964 9.7644 C.3 1 noname 0.0393 71 C48 4.7221 -10.1722 10.5896 C.3 1 noname 0.1159 72 O16 8.3070 -8.5054 12.5978 O.3 1 noname -0.2569 73 N7 6.9435 -9.5973 11.2785 N.2 1 noname -0.2102 74 C49 8.9562 -12.0050 10.4444 C.2 1 noname -0.0237 75 C50 11.2334 -11.4341 11.1050 C.2 1 noname -0.0372 76 C51 -1.0404 -3.1997 9.1084 C.3 1 noname 0.1331 77 C52 -2.3875 -4.6069 7.4973 C.3 1 noname -0.0357 78 N8 0.4731 -4.5382 10.5298 N.4 1 noname -0.0033 79 C53 0.5038 -2.2063 10.8301 C.3 1 noname -0.0076 80 O17 3.9666 -11.1832 9.8910 O.3 1 noname -0.3415 81 C54 6.2530 -10.4001 10.3530 C.3 1 noname 0.1465 82 C55 9.3439 -13.3078 10.0464 C.2 1 noname -0.0078 83 C56 11.6810 -12.7620 10.8352 C.2 1 noname -0.0241 84 O18 -1.4474 -1.8401 9.0593 O.3 1 noname -0.3830 85 C57 2.5961 -11.1821 10.3159 C.3 1 noname 0.1655 86 C58 6.5284 -10.2132 8.9421 C.2 1 noname 0.0374 87 C59 8.3422 -14.1020 9.3738 C.2 1 noname -0.0108 88 C60 10.7241 -13.6701 10.2862 C.2 1 noname 0.0135 89 O19 2.4247 -11.5206 11.7202 O.3 1 noname -0.3462 90 C61 1.7309 -11.9938 9.3178 C.3 1 noname 0.0549 91 O20 6.1851 -9.0112 8.5180 O.3 1 noname -0.2572 92 N9 7.0289 -10.9414 8.0020 N.2 1 noname -0.2082 93 C62 8.2747 -15.4965 9.7059 C.2 1 noname 0.0248 94 C63 7.4044 -13.5488 8.3784 C.2 1 noname -0.0073 95 O21 11.1255 -14.9216 9.9775 O.3 1 noname -0.2823 96 C64 2.4097 -12.9254 12.0346 C.3 1 noname 0.0907 97 C65 0.6993 -12.9037 10.0365 C.3 1 noname 0.0393 98 C66 7.6338 -12.1903 7.7417 C.3 1 noname 0.1636 99 O22 9.1573 -16.0268 10.5790 O.3 1 noname -0.2804 100 C67 7.2807 -16.3157 9.1165 C.2 1 noname 0.0002 101 C68 6.3582 -14.3939 7.8570 C.2 1 noname -0.0262 102 C69 1.2137 -13.6425 11.3355 C.3 1 noname 0.1331 103 C70 2.3156 -13.0628 13.5579 C.3 1 noname -0.0357 104 N10 -0.4419 -12.0738 10.4367 N.4 1 noname -0.0033 105 C71 0.1480 -13.8301 8.9406 C.3 1 noname -0.0076 106 C72 7.9223 -12.1914 6.2240 C.2 1 noname 0.1501 107 C73 6.3211 -15.7599 8.2202 C.2 1 noname 0.0121 108 O23 1.6070 -15.0017 11.1438 O.3 1 noname -0.3830 109 O24 9.0958 -12.3124 5.8110 O.2 1 noname -0.2451 110 O25 6.9069 -12.0616 5.3439 O.3 1 noname -0.2105 111 O26 5.3573 -16.5543 7.7078 O.3 1 noname -0.2840 112 H1 8.4426 -0.2142 9.5993 H 1 noname 0.0643 113 H2 10.1302 -3.2920 5.9257 H 1 noname 0.0650 114 H3 11.7564 -2.2093 7.4737 H 1 noname 0.0627 115 H4 11.7404 -0.0518 9.1373 H 1 noname 0.0679 116 H5 8.9647 -5.5778 7.2304 H 1 noname 0.0655 117 H6 10.7477 0.1130 11.5914 H 1 noname 0.2110 118 H7 12.2639 -2.6368 9.7639 H 1 noname 0.0673 119 H8 3.7804 -5.0484 7.1762 H 1 noname 0.0956 120 H9 6.6504 -6.1384 10.8438 H 1 noname 0.0655 121 H10 8.6591 -7.0134 10.7456 H 1 noname 0.0693 122 H11 11.0784 -1.9120 13.3680 H 1 noname 0.2196 123 H12 3.0694 -2.2660 6.9244 H 1 noname 0.0687 124 H13 14.5239 -3.3879 10.0484 H 1 noname 0.2196 125 H14 15.3124 -0.1625 11.6480 H 1 noname 0.0554 126 H15 12.0255 -4.4716 10.1959 H 1 noname 0.0648 127 H16 3.2776 -5.6805 4.6239 H 1 noname 0.0657 128 H17 2.6863 -1.9405 4.4117 H 1 noname 0.0658 129 H18 3.2326 -6.4992 7.9801 H 1 noname 0.0650 130 H19 9.5004 -8.7551 7.3770 H 1 noname 0.2196 131 H20 17.2547 -0.5955 9.5357 H 1 noname 0.1226 132 H21 15.9631 -2.3625 12.5010 H 1 noname 0.0290 133 H22 16.7903 -2.7083 10.8395 H 1 noname 0.0290 134 H23 13.6885 -4.9020 11.9553 H 1 noname 0.0425 135 H24 12.3924 -5.9357 12.8584 H 1 noname 0.0425 136 H25 4.4195 -3.4447 2.9848 H 1 noname 0.0657 137 H26 4.5881 -6.0084 2.4999 H 1 noname 0.0591 138 H27 6.0383 -5.1734 3.3741 H 1 noname 0.0591 139 H28 2.0504 -4.9634 7.7298 H 1 noname 0.0925 140 H29 4.8366 -1.6390 5.8682 H 1 noname 0.2106 141 H30 4.2956 -8.3844 12.5590 H 1 noname 0.0643 142 H31 3.6859 -8.9761 8.2599 H 1 noname 0.0627 143 H32 9.9660 -7.0896 12.1016 H 1 noname 0.2196 144 H33 10.1588 -9.0454 11.5147 H 1 noname 0.0693 145 H34 14.9708 1.2440 9.9674 H 1 noname 0.0391 146 H35 16.0813 1.3087 8.5779 H 1 noname 0.0391 147 H36 14.7218 0.1598 8.5779 H 1 noname 0.0391 148 H37 18.3143 -0.8976 11.2828 H 1 noname 0.0298 149 H38 1.7460 -4.0091 3.7424 H 1 noname 0.2106 150 H39 5.5045 -6.9729 4.9197 H 1 noname 0.2101 151 H40 2.4286 -3.5781 9.3455 H 1 noname 0.0393 152 H41 1.5688 -2.1655 8.4347 H 1 noname 0.0393 153 H42 18.5981 -2.3091 13.8691 H 1 noname 0.0233 154 H43 18.3491 -3.3933 12.4796 H 1 noname 0.0233 155 H44 19.7086 -2.2443 12.4796 H 1 noname 0.0233 156 H45 17.5606 -0.6531 14.1508 H 1 noname 0.0233 157 H46 18.0928 0.5973 13.0012 H 1 noname 0.0233 158 H47 16.3986 0.0515 13.0012 H 1 noname 0.0233 159 H48 13.8394 -7.4280 9.5726 H 1 noname 0.2236 160 H49 12.1871 -8.2435 11.8963 H 1 noname 0.2875 161 H50 13.9289 -8.4063 11.8963 H 1 noname 0.2875 162 H51 -1.0133 -3.0053 6.9392 H 1 noname 0.0631 163 H52 4.4622 -10.3266 11.6368 H 1 noname 0.0683 164 H53 8.4021 -9.0507 13.3821 H 1 noname 0.2196 165 H54 7.8992 -11.7409 10.4114 H 1 noname 0.0633 166 H55 11.9505 -10.7098 11.4913 H 1 noname 0.0627 167 H56 -1.7721 -3.6967 9.7454 H 1 noname 0.0703 168 H57 -2.7931 -4.8556 8.4779 H 1 noname 0.0258 169 H58 -3.1116 -4.0069 6.9461 H 1 noname 0.0258 170 H59 -2.1812 -5.5243 6.9461 H 1 noname 0.0258 171 H60 0.4564 -4.3272 11.5174 H 1 noname 0.2559 172 H61 -0.3066 -5.1378 10.3004 H 1 noname 0.2559 173 H62 1.3375 -5.0074 10.3004 H 1 noname 0.2559 174 H63 0.4503 -2.6582 11.8205 H 1 noname 0.0304 175 H64 1.4604 -1.6967 10.7145 H 1 noname 0.0304 176 H65 -0.3072 -1.4872 10.7145 H 1 noname 0.0304 177 H66 6.7040 -11.3723 10.5517 H 1 noname 0.0673 178 H67 12.7069 -13.0687 11.0391 H 1 noname 0.0650 179 H68 -1.5481 -1.5038 9.9528 H 1 noname 0.2109 180 H69 2.2926 -10.1354 10.3331 H 1 noname 0.0925 181 H70 1.1508 -11.2625 8.7550 H 1 noname 0.0393 182 H71 2.4159 -12.6632 8.7975 H 1 noname 0.0393 183 H72 6.0221 -8.4402 9.2723 H 1 noname 0.2196 184 H73 11.2838 -15.4153 10.7854 H 1 noname 0.2182 185 H74 3.3493 -13.3308 11.6591 H 1 noname 0.0631 186 H75 8.3471 -12.0456 8.5531 H 1 noname 0.0714 187 H76 8.8648 -15.8511 11.4763 H 1 noname 0.2182 188 H77 7.2540 -17.3793 9.3538 H 1 noname 0.0677 189 H78 5.5940 -13.9994 7.1872 H 1 noname 0.0654 190 H79 0.3383 -13.7215 11.9801 H 1 noname 0.0703 191 H80 2.2990 -14.1189 13.8271 H 1 noname 0.0258 192 H81 3.1788 -12.5836 14.0200 H 1 noname 0.0258 193 H82 1.4022 -12.5836 13.9102 H 1 noname 0.0258 194 H83 -0.4937 -12.0361 11.4446 H 1 noname 0.2559 195 H84 -0.3239 -11.1399 10.0705 H 1 noname 0.2559 196 H85 -1.2939 -12.4738 10.0705 H 1 noname 0.2559 197 H86 0.2960 -14.8691 9.2349 H 1 noname 0.0304 198 H87 -0.9165 -13.6390 8.8049 H 1 noname 0.0304 199 H88 0.6736 -13.6390 8.0050 H 1 noname 0.0304 200 H89 1.7289 -15.4230 11.9978 H 1 noname 0.2109 201 H90 6.0809 -11.9560 5.8215 H 1 noname 0.2213 202 H91 4.8637 -16.9611 8.4237 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 1 17 12 17 2 18 14 18 1 19 14 19 1 20 20 15 1 21 16 21 1 22 16 22 2 23 17 23 1 24 17 22 1 25 18 24 2 26 19 25 1 27 19 26 2 28 20 27 1 29 20 28 1 30 21 29 1 31 23 30 1 32 23 31 1 33 24 32 1 34 24 33 1 35 26 34 1 36 27 35 1 37 28 36 1 38 28 37 1 39 29 38 2 40 29 39 1 41 30 40 2 42 31 41 1 43 31 42 2 44 33 43 1 45 33 44 1 46 34 45 1 47 34 40 1 48 35 46 1 49 35 47 1 50 48 36 1 51 37 49 1 52 37 46 1 53 38 50 1 54 38 51 1 55 39 52 2 56 40 53 1 57 54 42 1 58 43 55 1 59 44 56 1 60 45 57 1 61 46 58 1 62 47 59 1 63 48 60 1 64 48 61 1 65 51 62 2 66 52 62 1 67 54 63 1 68 54 64 1 69 56 65 1 70 56 66 1 71 57 67 1 72 57 68 2 73 60 69 1 74 61 70 1 75 62 71 1 76 63 72 1 77 63 73 2 78 64 74 2 79 64 75 1 80 69 76 1 81 69 77 1 82 70 78 1 83 70 79 1 84 70 76 1 85 71 80 1 86 71 81 1 87 81 73 1 88 74 82 1 89 75 83 2 90 76 84 1 91 85 80 1 92 81 86 1 93 82 87 1 94 82 88 2 95 83 88 1 96 85 89 1 97 85 90 1 98 86 91 1 99 86 92 2 100 87 93 2 101 87 94 1 102 88 95 1 103 89 96 1 104 90 97 1 105 92 98 1 106 93 99 1 107 93 100 1 108 94 101 2 109 94 98 1 110 96 102 1 111 96 103 1 112 97 104 1 113 97 105 1 114 97 102 1 115 98 106 1 116 100 107 2 117 101 107 1 118 102 108 1 119 106 109 2 120 106 110 1 121 107 111 1 122 4 112 1 123 6 113 1 124 9 114 1 125 10 115 1 126 12 116 1 127 13 117 1 128 14 118 1 129 20 119 1 130 22 120 1 131 23 121 1 132 25 122 1 133 28 123 1 134 32 124 1 135 33 125 1 136 34 126 1 137 35 127 1 138 37 128 1 139 39 129 1 140 41 130 1 141 43 131 1 142 44 132 1 143 44 133 1 144 45 134 1 145 45 135 1 146 46 136 1 147 47 137 1 148 47 138 1 149 48 139 1 150 49 140 1 151 51 141 1 152 52 142 1 153 53 143 1 154 54 144 1 155 55 145 1 156 55 146 1 157 55 147 1 158 56 148 1 159 58 149 1 160 59 150 1 161 61 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