@MOLECULE 76971751 198 211 1 SMALL USER_CHARGES @ATOM 1 Cl1 -7.7320 0.9526 -1.4030 Cl 1 noname -0.0688 2 O1 -8.3738 7.5948 0.2158 O.3 1 noname -0.3468 3 O2 -7.1715 5.9989 1.4692 O.3 1 noname -0.3424 4 O3 -6.1725 7.2069 -2.5311 O.3 1 noname -0.3887 5 O4 -5.8254 2.1565 11.5452 O.3 1 noname -0.3409 6 O5 -5.9656 -0.9389 -5.1713 O.3 1 noname -0.3409 7 O6 -5.1577 4.1810 10.7011 O.3 1 noname -0.2465 8 O7 -8.6050 1.6040 10.7498 O.3 1 noname -0.3873 9 O8 -8.2537 3.2467 13.9860 O.3 1 noname -0.3874 10 O9 -6.1484 -0.5511 -2.9557 O.3 1 noname -0.2303 11 O10 -8.2787 4.2021 9.6807 O.3 1 noname -0.3849 12 O11 -4.4359 -4.7794 -4.7812 O.3 1 noname -0.3873 13 O12 -5.8168 -3.5329 -7.1529 O.3 1 noname -0.3874 14 O13 -3.5835 -2.7515 -2.9781 O.3 1 noname -0.3849 15 O14 -4.2050 1.3581 13.6953 O.3 1 noname -0.3934 16 O15 -8.6988 -0.9688 -4.4245 O.3 1 noname -0.3934 17 O16 -4.7199 1.4872 -1.9418 O.3 1 noname -0.1873 18 O17 -7.8703 5.5340 4.8973 O.2 1 noname -0.2887 19 O18 -7.5086 2.3885 4.1830 O.2 1 noname -0.2883 20 O19 -7.1633 -2.4561 -1.4354 O.3 1 noname -0.1940 21 O20 -2.4578 6.9354 6.7503 O.3 1 noname -0.2032 22 O21 -6.9770 8.5108 9.8485 O.3 1 noname -0.2839 23 O22 -2.2912 4.3262 8.9767 O.3 1 noname -0.2823 24 O23 -3.5683 8.0636 5.1483 O.2 1 noname -0.2463 25 O24 -6.3514 0.0295 2.7524 O.2 1 noname -0.2882 26 O25 -2.0713 -2.7314 2.0067 O.2 1 noname -0.2882 27 O26 -6.0967 -3.6826 3.5595 O.2 1 noname -0.2896 28 O27 -0.6122 -8.2120 4.6490 O.3 1 noname -0.1952 29 O28 0.0287 -6.6057 0.1533 O.3 1 noname -0.2845 30 O29 -7.1494 -9.0014 3.6650 O.2 1 noname -0.2886 31 O30 -1.2970 -9.9189 6.7375 O.3 1 noname -0.2751 32 N1 -9.7923 6.4615 -2.2411 N.3 1 noname -0.3252 33 N2 -5.4243 3.5815 3.8772 N.3 1 noname -0.0630 34 N3 -5.7716 6.6804 5.1482 N.3 1 noname -0.0620 35 N4 -4.5586 0.6011 4.2616 N.3 1 noname -0.0621 36 N5 -4.1683 -2.1873 3.0252 N.3 1 noname -0.0621 37 N6 -4.4227 -5.2413 2.8050 N.3 1 noname -0.0634 38 N7 -6.4733 -7.0897 2.3617 N.3 1 noname -0.0649 39 N8 -5.3323 -10.3602 1.7256 N.3 1 noname -0.3166 40 C1 -8.3514 6.1982 -2.1701 C.3 1 noname 0.0377 41 C2 -7.5245 7.5101 -2.1768 C.3 1 noname 0.0953 42 C3 -8.0669 5.3947 -0.8968 C.3 1 noname 0.0162 43 C4 -7.5530 8.2578 -0.7873 C.3 1 noname 0.0853 44 C5 -8.2068 6.1724 0.4478 C.3 1 noname 0.1603 45 C6 -6.9531 4.6996 2.1151 C.3 1 noname 0.1100 46 C7 -8.5009 2.7364 11.6135 C.3 1 noname 0.1134 47 C8 -7.8304 2.3466 12.9631 C.3 1 noname 0.1112 48 C9 -7.6611 3.7995 10.9037 C.3 1 noname 0.1338 49 C10 -6.2596 2.3514 12.9006 C.3 1 noname 0.1124 50 C11 -8.1188 9.6858 -0.8817 C.3 1 noname -0.0359 51 C12 -6.0349 4.8535 3.3862 C.3 1 noname 0.1184 52 C13 -6.2285 3.2128 10.6481 C.3 1 noname 0.1923 53 C14 -4.8135 -3.4211 -4.9513 C.3 1 noname 0.1134 54 C15 -6.1172 -3.3486 -5.7773 C.3 1 noname 0.1112 55 C16 -4.8717 -2.7276 -3.5751 C.3 1 noname 0.1338 56 C17 -6.8615 -2.0068 -5.5876 C.3 1 noname 0.1124 57 C18 -5.2786 -1.2198 -3.9016 C.3 1 noname 0.1925 58 C19 -6.3667 3.8077 1.0640 C.2 1 noname -0.0385 59 C20 -5.6193 1.2582 13.7733 C.3 1 noname 0.0722 60 C21 -6.6849 5.6878 4.5314 C.2 1 noname 0.0521 61 C22 -7.9676 -2.1801 -4.5449 C.3 1 noname 0.0722 62 C23 -4.7656 6.2026 6.1218 C.3 1 noname 0.1265 63 C24 -4.9821 5.0682 8.4460 C.2 1 noname -0.0075 64 C25 -5.4277 1.4092 5.1807 C.3 1 noname 0.1132 65 C26 -5.3346 5.2021 9.8219 C.2 1 noname 0.0281 66 C27 -5.2458 6.1646 7.5471 C.2 1 noname -0.0089 67 C28 -6.2763 2.4716 4.3758 C.2 1 noname 0.0523 68 C29 -7.1924 2.7639 0.5235 C.2 1 noname -0.0056 69 C30 -5.0868 4.1527 0.5003 C.2 1 noname -0.0357 70 C31 -4.4150 3.8633 7.9669 C.2 1 noname -0.0083 71 C32 -4.6135 2.0506 6.2934 C.2 1 noname -0.0511 72 C33 -5.6426 -0.6678 -1.7043 C.2 1 noname 0.0668 73 C34 -5.2247 3.0355 7.1367 C.2 1 noname -0.0253 74 C35 -5.9540 6.3908 10.2954 C.2 1 noname 0.0053 75 C36 -5.9630 7.2981 8.0484 C.2 1 noname -0.0248 76 C37 -6.7454 2.0798 -0.6271 C.2 1 noname 0.0252 77 C38 -4.6009 3.4245 -0.6102 C.2 1 noname -0.0106 78 C39 -4.1131 -0.9135 2.2879 C.3 1 noname 0.1134 79 C40 -5.4165 2.3719 -1.1238 C.2 1 noname 0.0347 80 C41 -4.6803 0.2664 -1.2837 C.2 1 noname 0.0458 81 C42 -4.4846 -0.9748 0.8315 C.2 1 noname -0.0316 82 C43 -6.3117 7.4224 9.4065 C.2 1 noname 0.0130 83 C44 -6.0792 -1.7399 -0.9053 C.2 1 noname 0.0458 84 C45 -3.5485 7.1296 5.9789 C.2 1 noname 0.1506 85 C46 -3.0237 3.5829 8.1203 C.2 1 noname 0.0136 86 C47 -5.1487 -0.0715 3.0779 C.2 1 noname 0.0527 87 C48 -3.2037 1.8117 6.4720 C.2 1 noname -0.0388 88 C49 -4.0370 0.0580 -0.0347 C.2 1 noname -0.0101 89 C50 -5.4406 -1.9105 0.3565 C.2 1 noname -0.0101 90 C51 -2.3921 2.5379 7.3912 C.2 1 noname -0.0246 91 C52 -3.0552 -3.0717 2.6984 C.2 1 noname 0.0527 92 C53 -3.2366 -4.4746 3.3071 C.3 1 noname 0.1134 93 C54 -7.9193 -3.1722 -0.5462 C.2 1 noname 0.0043 94 C55 -2.0192 -5.3021 3.0103 C.2 1 noname -0.0349 95 C56 -6.8229 -6.0289 3.3423 C.3 1 noname 0.0918 96 C57 -1.6421 8.0383 7.1173 C.3 1 noname 0.0454 97 C58 -8.3150 -5.6165 3.1519 C.3 1 noname -0.0035 98 C59 -5.7950 -4.8587 3.2622 C.2 1 noname 0.0506 99 C60 -8.4686 -4.7718 1.7303 C.2 1 noname -0.0596 100 C61 -7.8318 -4.5669 -0.7343 C.2 1 noname -0.0217 101 C62 -8.5620 -2.5121 0.5442 C.2 1 noname -0.0217 102 C63 -8.1378 -5.3696 0.3972 C.2 1 noname -0.0450 103 C64 -8.8237 -3.3177 1.6905 C.2 1 noname -0.0450 104 C65 -1.4450 -6.0264 4.0976 C.2 1 noname -0.0266 105 C66 -1.5199 -5.5363 1.6749 C.2 1 noname -0.0294 106 C67 -0.5759 -7.1171 3.7927 C.2 1 noname 0.0060 107 C68 -0.4914 -6.4785 1.3926 C.2 1 noname 0.0026 108 C69 -0.0363 -7.2805 2.4762 C.2 1 noname 0.0055 109 C70 -6.3119 -8.4576 2.9131 C.2 1 noname 0.0514 110 C71 -4.9999 -9.1412 2.4614 C.3 1 noname 0.1046 111 C72 -4.0674 -9.4475 3.5985 C.2 1 noname -0.0454 112 C73 0.9966 -8.2856 2.2425 C.3 1 noname 0.0213 113 C74 -1.8319 -8.9398 4.6233 C.2 1 noname 0.0306 114 C75 -2.7919 -8.8381 3.5561 C.2 1 noname -0.0045 115 C76 -4.3505 -10.2852 4.7325 C.2 1 noname -0.0477 116 C77 -2.1815 -9.7794 5.7272 C.2 1 noname 0.0317 117 C78 -3.4270 -10.4778 5.8076 C.2 1 noname -0.0191 118 H1 -8.0859 5.5800 -3.0318 H 1 noname 0.0492 119 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-6.5278 H 1 noname 0.0657 140 H23 -4.3094 -0.7111 -3.9766 H 1 noname 0.0956 141 H24 -5.6436 8.0319 -2.5374 H 1 noname 0.2106 142 H25 -5.9345 0.2776 13.4167 H 1 noname 0.0591 143 H26 -5.9361 1.3875 14.8082 H 1 noname 0.0591 144 H27 -4.4597 3.4792 3.8704 H 1 noname 0.1320 145 H28 -8.6389 -2.9802 -4.8568 H 1 noname 0.0591 146 H29 -7.5231 -2.4334 -3.5824 H 1 noname 0.0591 147 H30 -4.3597 5.2591 5.7798 H 1 noname 0.0630 148 H31 -6.1283 0.7135 5.6568 H 1 noname 0.0618 149 H32 -5.8326 7.6209 4.9185 H 1 noname 0.1322 150 H33 -9.1474 0.9119 11.1825 H 1 noname 0.2106 151 H34 -8.0816 2.5227 0.9613 H 1 noname 0.0643 152 H35 -4.5369 4.9141 0.8980 H 1 noname 0.0627 153 H36 -7.8304 2.9994 14.8345 H 1 noname 0.2106 154 H37 -9.1652 4.5747 9.8696 H 1 noname 0.2108 155 H38 -4.2898 -5.1902 -5.6589 H 1 noname 0.2106 156 H39 -5.3972 -4.4092 -7.2811 H 1 noname 0.2106 157 H40 -3.2937 -3.6807 -2.8637 H 1 noname 0.2108 158 H41 -6.2389 3.1437 7.1425 H 1 noname 0.0633 159 H42 -6.1417 6.4979 11.2922 H 1 noname 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52 1 10 6 56 1 11 6 57 1 12 7 52 1 13 7 65 1 14 46 8 1 15 8 150 1 16 47 9 1 17 9 153 1 18 10 57 1 19 10 72 1 20 48 11 1 21 11 154 1 22 53 12 1 23 12 155 1 24 54 13 1 25 13 156 1 26 55 14 1 27 14 157 1 28 15 59 1 29 15 164 1 30 16 61 1 31 16 167 1 32 17 79 1 33 17 80 1 34 18 60 2 35 19 67 2 36 20 83 1 37 20 93 1 38 21 84 1 39 21 96 1 40 22 82 1 41 22 172 1 42 23 85 1 43 23 173 1 44 24 84 2 45 25 86 2 46 26 91 2 47 27 98 2 48 28 106 1 49 28 113 1 50 29 107 1 51 29 193 1 52 30 109 2 53 31 116 1 54 31 198 1 55 40 32 1 56 32 137 1 57 32 138 1 58 33 51 1 59 33 67 1 60 33 144 1 61 34 60 1 62 34 62 1 63 34 149 1 64 35 64 1 65 35 86 1 66 35 161 1 67 36 78 1 68 36 91 1 69 36 170 1 70 37 92 1 71 37 98 1 72 37 174 1 73 38 95 1 74 38 109 1 75 38 187 1 76 39 110 1 77 39 195 1 78 39 196 1 79 40 41 1 80 40 42 1 81 40 118 1 82 41 43 1 83 41 119 1 84 42 44 1 85 42 120 1 86 42 121 1 87 43 50 1 88 43 122 1 89 44 123 1 90 45 51 1 91 45 58 1 92 45 124 1 93 46 47 1 94 46 48 1 95 46 125 1 96 47 49 1 97 47 126 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