@MOLECULE DB04911 222 234 1 SMALL USER_CHARGES @ATOM 1 Cl1 -7.4645 -0.6617 -0.5800 Cl 1 noname -0.0688 2 C1 -7.0263 0.9536 -0.3686 C.2 1 noname 0.0252 3 C2 -5.7909 1.4655 -0.9218 C.2 1 noname 0.0347 4 C3 -7.8592 1.8437 0.3555 C.2 1 noname -0.0057 5 O1 -4.7051 0.6506 -1.2525 O.3 1 noname -0.1873 6 C4 -5.5032 2.8623 -0.9902 C.2 1 noname -0.0106 7 C5 -7.4583 3.2183 0.4493 C.2 1 noname -0.0386 8 C6 -4.3839 -0.2093 -0.2108 C.2 1 noname 0.0459 9 C7 -6.3571 3.7584 -0.2989 C.2 1 noname -0.0358 10 C8 -8.0967 4.1274 1.4338 C.3 1 noname 0.1033 11 C9 -4.8521 -1.5507 -0.3666 C.2 1 noname 0.0671 12 C10 -3.9168 0.2102 1.0796 C.2 1 noname -0.0098 13 O2 -9.4538 3.7978 1.7626 O.3 1 noname -0.3861 14 C11 -7.1506 4.2427 2.6633 C.3 1 noname 0.1180 15 O3 -5.1838 -2.0549 -1.6029 O.3 1 noname -0.2302 16 C12 -5.1354 -2.3301 0.7560 C.2 1 noname 0.0459 17 C13 -4.0716 -0.6289 2.2207 C.2 1 noname -0.0315 18 N1 -6.5059 5.5500 2.6056 N.3 1 noname -0.0646 19 C14 -7.7887 4.0622 4.0446 C.2 1 noname 0.0509 20 C15 -4.1286 -2.7763 -2.2805 C.3 1 noname 0.1929 21 O4 -6.0139 -3.4882 0.5977 O.3 1 noname -0.1873 22 C16 -4.6986 -1.8806 2.0376 C.2 1 noname -0.0098 23 C17 -3.7870 -0.1309 3.6134 C.3 1 noname 0.1134 24 C18 -5.1709 5.6357 2.5274 C.2 1 noname 0.0498 25 O5 -8.9860 4.3253 4.2891 O.2 1 noname -0.2890 26 N2 -6.8419 3.5435 5.0629 N.3 1 noname -0.0651 27 O6 -4.6535 -3.1323 -3.5902 O.3 1 noname -0.3409 28 C19 -3.5773 -3.9849 -1.4315 C.3 1 noname 0.1404 29 C20 -6.7098 -4.1356 1.6654 C.2 1 noname 0.0347 30 N3 -5.0129 0.2001 4.3878 N.3 1 noname -0.0634 31 C21 -2.8467 -0.9304 4.5867 C.2 1 noname 0.0527 32 O7 -4.6184 6.7559 2.4779 O.2 1 noname -0.2900 33 C22 -4.3617 4.4208 2.5000 C.3 1 noname 0.0814 34 C23 -6.5631 2.0756 5.1648 C.3 1 noname 0.0960 35 C24 -4.0051 -4.2081 -4.3159 C.3 1 noname 0.1124 36 O8 -2.1380 -3.9773 -1.4142 O.3 1 noname -0.3411 37 C25 -4.0755 -5.3574 -1.9755 C.3 1 noname 0.1138 38 C26 -7.5274 -3.2754 2.4683 C.2 1 noname 0.0252 39 C27 -6.2172 -5.4134 2.0490 C.2 1 noname -0.0106 40 C28 -5.5919 1.5324 4.0795 C.2 1 noname 0.0507 41 O9 -2.3679 -0.3717 5.5972 O.2 1 noname -0.2882 42 N4 -2.5307 -2.3480 4.3012 N.3 1 noname -0.0621 43 N5 -3.4507 4.4161 3.6435 N.3 1 noname -0.3093 44 C29 -3.5519 4.3765 1.2027 C.3 1 noname -0.0269 45 C30 -7.8113 1.1844 5.3751 C.3 1 noname 0.0452 46 C31 -3.9449 -5.5441 -3.5123 C.3 1 noname 0.1112 47 C32 -4.8149 -4.4323 -5.5980 C.3 1 noname 0.0722 48 C33 -1.5072 -2.8804 -0.6877 C.3 1 noname 0.1604 49 O10 -5.4467 -5.5395 -1.6528 O.3 1 noname -0.3873 50 Cl2 -8.3299 -1.9433 1.8144 Cl 1 noname -0.0688 51 C34 -7.6234 -3.6049 3.8354 C.2 1 noname -0.0056 52 C35 -6.3920 -5.7763 3.4089 C.2 1 noname -0.0357 53 O11 -5.3210 2.1638 3.0353 O.2 1 noname -0.2896 54 C36 -2.9068 -3.3483 5.3388 C.3 1 noname 0.1132 55 C37 -4.2246 4.4584 4.8832 C.3 1 noname -0.0157 56 C38 -2.7039 3.1033 1.1740 C.3 1 noname -0.0451 57 C39 -8.4809 1.5692 6.6141 C.2 1 noname 0.0335 58 O12 -2.7279 -6.2267 -3.7862 O.3 1 noname -0.3874 59 O13 -4.8221 -3.2392 -6.3679 O.3 1 noname -0.3934 60 O14 -0.1589 -2.7855 -1.2476 O.3 1 noname -0.3467 61 C40 -1.5678 -3.0844 0.8741 C.3 1 noname 0.0191 62 C41 -7.0196 -4.8260 4.2874 C.2 1 noname -0.0385 63 C42 -4.3798 -3.7128 5.1231 C.2 1 noname 0.0523 64 C43 -2.0278 -4.5895 5.3964 C.2 1 noname -0.0512 65 C44 -1.8941 3.0590 -0.1234 C.3 1 noname -0.0627 66 C45 -1.7506 3.0984 2.3706 C.3 1 noname -0.0627 67 O15 -9.6641 1.9715 6.5862 O.2 1 noname -0.2978 68 N6 -7.8271 1.4912 7.7812 N.3 1 noname -0.0903 69 C46 0.9926 -2.4144 -0.4344 C.3 1 noname 0.0856 70 C47 -0.3246 -3.7233 1.5213 C.3 1 noname 0.0491 71 C48 -7.1641 -5.0644 5.7472 C.3 1 noname 0.1100 72 O16 -4.9883 -3.7441 4.0316 O.2 1 noname -0.2883 73 N7 -4.9400 -4.0195 6.4513 N.3 1 noname -0.0630 74 C49 -1.3817 -4.8019 6.6594 C.2 1 noname -0.0257 75 C50 -1.7904 -5.5487 4.3340 C.2 1 noname -0.0392 76 C51 0.9834 -3.0412 0.9786 C.3 1 noname 0.0981 77 C52 1.1022 -0.8903 -0.2532 C.3 1 noname -0.0359 78 N8 -0.4835 -3.3246 2.9438 N.3 1 noname -0.3047 79 C53 -0.4853 -5.2367 1.2668 C.3 1 noname -0.0440 80 O17 -8.1868 -6.0592 6.0175 O.3 1 noname -0.3424 81 C54 -5.8189 -5.2092 6.5692 C.3 1 noname 0.1184 82 C55 -0.5946 -5.9819 6.8558 C.2 1 noname -0.0084 83 C56 -0.8347 -6.6067 4.4797 C.2 1 noname -0.0247 84 O18 2.1220 -3.8144 1.3848 O.3 1 noname -0.3884 85 C57 0.6458 -3.2695 3.9609 C.3 1 noname 0.0212 86 C58 -9.5526 -5.6917 5.6386 C.3 1 noname 0.1606 87 C59 -4.9899 -6.5330 6.4902 C.2 1 noname 0.0521 88 C60 -0.5823 -6.5782 8.1184 C.2 1 noname -0.0128 89 C61 -0.2425 -6.8088 5.7486 C.2 1 noname 0.0132 90 C62 1.2418 -4.5952 4.0987 C.2 1 noname -0.0473 91 O19 -10.4842 -6.5028 6.4233 O.3 1 noname -0.3467 92 C63 -9.8045 -5.8526 4.0930 C.3 1 noname 0.0189 93 O20 -5.0892 -7.3579 5.5563 O.2 1 noname -0.2887 94 N9 -4.0617 -6.7056 7.6580 N.3 1 noname -0.0620 95 C64 0.5449 -6.4413 9.0092 C.2 1 noname 0.0244 96 C65 -1.7562 -7.3755 8.4733 C.2 1 noname -0.0101 97 O21 0.6652 -7.7945 5.9129 O.3 1 noname -0.2823 98 C66 2.2998 -4.7935 4.9781 C.2 1 noname -0.0486 99 C67 0.7510 -5.6589 3.3506 C.2 1 noname -0.0486 100 C68 -11.8355 -6.8119 5.9406 C.3 1 noname 0.0856 101 C69 -10.5102 -7.1494 3.6748 C.3 1 noname 0.0464 102 C70 -2.9140 -7.6413 7.5027 C.3 1 noname 0.1263 103 O22 1.6439 -5.7433 8.6522 O.3 1 noname -0.2804 104 C71 0.4480 -7.0729 10.2783 C.2 1 noname 0.0001 105 C72 -1.8015 -7.9432 9.7845 C.2 1 noname -0.0281 106 C73 2.8672 -6.0556 5.1093 C.2 1 noname -0.0450 107 C74 1.3184 -6.9211 3.4819 C.2 1 noname -0.0450 108 C75 -11.8702 -7.2521 4.4399 C.3 1 noname 0.0979 109 C76 -12.8245 -5.6461 6.1299 C.3 1 noname -0.0359 110 N10 -10.7860 -6.9987 2.2464 N.3 1 noname -0.3229 111 C77 -9.5467 -8.3535 3.7954 C.3 1 noname -0.0442 112 C78 -3.3476 -9.1187 7.3359 C.2 1 noname 0.1464 113 C79 -0.7164 -7.7994 10.6695 C.2 1 noname 0.0117 114 C80 2.3765 -7.1194 4.3612 C.2 1 noname -0.0401 115 O23 -12.4952 -8.5255 4.3061 O.3 1 noname -0.3884 116 O24 -3.0358 -9.7487 6.3023 O.2 1 noname -0.2478 117 O25 -4.0623 -9.7261 8.3069 O.3 1 noname -0.2125 118 O26 -0.7777 -8.3535 11.8990 O.3 1 noname -0.2840 119 C81 2.9438 -8.3816 4.4925 C.2 1 noname -0.0368 120 C82 2.4531 -9.4453 3.7444 C.2 1 noname -0.0373 121 C83 4.0019 -8.5799 5.3718 C.2 1 noname -0.0373 122 C84 3.0204 -10.7075 3.8756 C.2 1 noname -0.0230 123 C85 4.5692 -9.8420 5.5031 C.2 1 noname -0.0230 124 C86 4.0785 -10.9058 4.7550 C.2 1 noname -0.0117 125 Cl3 4.7671 -12.4376 4.9143 Cl 1 noname -0.0845 126 H1 -8.7754 1.4840 0.8237 H 1 noname 0.0643 127 H2 -4.6508 3.2362 -1.5575 H 1 noname 0.0650 128 H3 -6.1724 4.8318 -0.3415 H 1 noname 0.0627 129 H4 -8.2900 5.0828 0.9460 H 1 noname 0.0673 130 H5 -3.4367 1.1819 1.1950 H 1 noname 0.0654 131 H6 -9.5550 3.7732 2.7169 H 1 noname 0.2110 132 H7 -6.4106 3.4459 2.5893 H 1 noname 0.0597 133 H8 -7.0027 6.4292 2.6203 H 1 noname 0.1320 134 H9 -3.2965 -2.0944 -2.4560 H 1 noname 0.0956 135 H10 -4.8495 -2.5172 2.9094 H 1 noname 0.0654 136 H11 -3.2589 0.7643 3.2848 H 1 noname 0.0618 137 H12 -6.3856 4.1917 5.6887 H 1 noname 0.1319 138 H13 -3.8728 -3.8666 -0.3890 H 1 noname 0.0687 139 H14 -5.4187 -0.4278 5.0668 H 1 noname 0.1322 140 H15 -5.0306 3.5652 2.5928 H 1 noname 0.0562 141 H16 -6.0246 2.0430 6.1119 H 1 noname 0.0571 142 H17 -2.9892 -3.8562 -4.4955 H 1 noname 0.0657 143 H18 -3.5044 -6.1294 -1.4599 H 1 noname 0.0658 144 H19 -5.7307 -6.0803 1.3373 H 1 noname 0.0650 145 H20 -2.0798 -2.6198 3.4392 H 1 noname 0.1322 146 H21 -2.4428 4.3880 3.5860 H 1 noname 0.1226 147 H22 -4.2696 4.2950 0.3864 H 1 noname 0.0290 148 H23 -2.8577 5.2162 1.2362 H 1 noname 0.0290 149 H24 -8.5177 1.4071 4.5754 H 1 noname 0.0382 150 H25 -7.4677 0.1616 5.5296 H 1 noname 0.0382 151 H26 -4.7419 -6.1965 -3.8690 H 1 noname 0.0657 152 H27 -4.2881 -5.1672 -6.2066 H 1 noname 0.0591 153 H28 -5.8540 -4.6022 -5.3163 H 1 noname 0.0591 154 H29 -2.0185 -1.9419 -0.9020 H 1 noname 0.0922 155 H30 -5.5518 -5.5534 -0.6987 H 1 noname 0.2106 156 H31 -8.1470 -2.9378 4.5201 H 1 noname 0.0643 157 H32 -6.0563 -6.7500 3.7659 H 1 noname 0.0627 158 H33 -2.7318 -2.8623 6.2986 H 1 noname 0.0618 159 H34 -4.4326 3.4417 5.2165 H 1 noname 0.0391 160 H35 -3.6540 4.9826 5.6499 H 1 noname 0.0391 161 H36 -5.1640 4.9826 4.7074 H 1 noname 0.0391 162 H37 -3.3559 2.2313 1.2253 H 1 noname 0.0298 163 H38 -2.3020 -6.4656 -2.9597 H 1 noname 0.2106 164 H39 -4.8267 -2.4795 -5.7809 H 1 noname 0.2101 165 H40 -1.6235 -2.0837 1.3026 H 1 noname 0.0338 166 H41 -2.3728 -3.7980 1.0496 H 1 noname 0.0338 167 H42 -1.7175 2.0213 -0.4063 H 1 noname 0.0233 168 H43 -2.4489 3.5622 -0.9153 H 1 noname 0.0233 169 H44 -0.9389 3.5622 0.0272 H 1 noname 0.0233 170 H45 -1.5262 2.0696 2.6523 H 1 noname 0.0233 171 H46 -0.8271 3.6111 2.1016 H 1 noname 0.0233 172 H47 -2.2193 3.6111 3.2107 H 1 noname 0.0233 173 H48 -6.8176 1.4618 7.7935 H 1 noname 0.1271 174 H49 -8.3438 1.4618 8.6485 H 1 noname 0.1271 175 H50 1.8044 -2.8209 -1.0376 H 1 noname 0.0629 176 H51 -7.6355 -4.1543 6.1181 H 1 noname 0.0678 177 H52 -4.7298 -3.4372 7.2494 H 1 noname 0.1320 178 H53 -1.4880 -4.0731 7.4629 H 1 noname 0.0633 179 H54 -2.3462 -5.4722 3.3995 H 1 noname 0.0627 180 H55 1.1647 -2.1034 1.5038 H 1 noname 0.0647 181 H56 1.1194 -0.6511 0.8101 H 1 noname 0.0258 182 H57 2.0201 -0.5339 -0.7207 H 1 noname 0.0258 183 H58 0.2448 -0.4062 -0.7207 H 1 noname 0.0258 184 H59 -1.4171 -3.0755 3.2376 H 1 noname 0.1231 185 H60 -0.5410 -5.7615 2.2205 H 1 noname 0.0250 186 H61 -1.3992 -5.4148 0.7001 H 1 noname 0.0250 187 H62 0.3708 -5.6027 0.7001 H 1 noname 0.0250 188 H63 -6.1843 -5.2201 7.5961 H 1 noname 0.0597 189 H64 -0.5629 -7.2464 3.6400 H 1 noname 0.0650 190 H65 2.1639 -3.8429 2.3434 H 1 noname 0.2106 191 H66 1.4261 -2.6292 3.5493 H 1 noname 0.0478 192 H67 0.2032 -3.0355 4.9291 H 1 noname 0.0478 193 H68 -9.6941 -4.6524 5.9351 H 1 noname 0.0923 194 H69 -10.4932 -5.0545 3.8157 H 1 noname 0.0338 195 H70 -8.8185 -5.9064 3.6315 H 1 noname 0.0338 196 H71 -4.2054 -6.2061 8.5240 H 1 noname 0.1322 197 H72 0.8057 -7.9472 6.8503 H 1 noname 0.2182 198 H73 2.6846 -3.9593 5.5647 H 1 noname 0.0626 199 H74 -0.0787 -5.5034 2.6611 H 1 noname 0.0626 200 H75 -12.0969 -7.6379 6.6021 H 1 noname 0.0629 201 H76 -2.4881 -7.3640 6.5384 H 1 noname 0.0630 202 H77 2.1065 -5.4495 9.4404 H 1 noname 0.2182 203 H78 1.2880 -6.9982 10.9689 H 1 noname 0.0677 204 H79 -2.6803 -8.4964 10.1158 H 1 noname 0.0653 205 H80 3.6969 -6.2112 5.7989 H 1 noname 0.0629 206 H81 0.9336 -7.7553 2.8952 H 1 noname 0.0629 207 H82 -12.5579 -6.5995 3.9021 H 1 noname 0.0647 208 H83 -12.9761 -5.4675 7.1945 H 1 noname 0.0258 209 H84 -12.4200 -4.7472 5.6647 H 1 noname 0.0258 210 H85 -13.7773 -5.8988 5.6647 H 1 noname 0.0258 211 H86 -11.7401 -6.9467 1.9190 H 1 noname 0.1190 212 H87 -10.0225 -6.9467 1.5873 H 1 noname 0.1190 213 H88 -9.3704 -8.5738 4.8482 H 1 noname 0.0250 214 H89 -9.9903 -9.2236 3.3114 H 1 noname 0.0250 215 H90 -8.6005 -8.1116 3.3114 H 1 noname 0.0250 216 H91 -12.6730 -8.8878 5.1771 H 1 noname 0.2106 217 H92 -3.9903 -10.6784 8.2091 H 1 noname 0.2213 218 H93 -0.7738 -9.3101 11.8195 H 1 noname 0.2181 219 H94 1.6234 -9.2898 3.0548 H 1 noname 0.0629 220 H95 4.3867 -7.7457 5.9585 H 1 noname 0.0629 221 H96 2.6356 -11.5417 3.2890 H 1 noname 0.0638 222 H97 5.3989 -9.9976 6.1926 H 1 noname 0.0638 @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 1 26 19 25 2 27 19 26 1 28 20 27 1 29 20 28 1 30 21 29 1 31 23 30 1 32 23 31 1 33 24 32 2 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 1 42 31 41 2 43 31 42 1 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 2 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 2 72 57 68 1 73 60 69 1 74 61 70 1 75 62 71 1 76 63 72 2 77 63 73 1 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 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