@MOLECULE 118796520 60 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.1471 -1.4429 -0.8242 Cl 1 noname -0.0642 2 F1 -3.8628 -2.8217 -2.1892 F 1 noname -0.1617 3 O1 2.3480 0.0298 5.0904 O.3 1 noname -0.2671 4 O2 -4.3886 10.3851 -1.2639 O.3 1 noname -0.2189 5 O3 -6.0154 9.3926 -0.1429 O.2 1 noname -0.2559 6 O4 -1.8351 0.8801 7.0873 O.2 1 noname -0.2806 7 N1 -3.1181 4.2091 2.6126 N.3 1 noname -0.3132 8 N2 -0.5452 0.4217 5.4318 N.3 1 noname -0.1311 9 N3 -2.3597 1.3688 0.9603 N.3 1 noname 0.0048 10 N4 1.6928 2.0985 0.8082 N.2 1 noname -0.2506 11 N5 -0.5056 2.5361 0.0984 N.2 1 noname -0.2410 12 C1 -3.3640 6.2999 1.3461 C.3 1 noname -0.0401 13 C2 -4.4224 7.3261 0.9038 C.3 1 noname -0.0427 14 C3 -4.0790 5.2162 2.1546 C.3 1 noname -0.0045 15 C4 -3.7966 8.4678 0.0853 C.3 1 noname 0.0335 16 C5 -3.8093 3.2306 3.4703 C.3 1 noname 0.0140 17 C6 -0.1756 1.0835 1.9526 C.2 1 noname -0.0132 18 C7 0.0945 0.3395 4.2052 C.2 1 noname 0.0234 19 C8 1.2273 1.3103 1.8263 C.2 1 noname 0.0536 20 C9 -0.6485 0.2943 3.0154 C.2 1 noname 0.0165 21 C10 1.5134 0.3209 4.0426 C.2 1 noname 0.0507 22 C11 -1.0417 1.7200 1.0449 C.2 1 noname 0.0435 23 C12 2.0736 0.7320 2.7985 C.2 1 noname 0.0341 24 C13 -2.7798 2.3724 4.0183 C.2 1 noname -0.0293 25 C14 -4.7922 9.4311 -0.4107 C.2 1 noname 0.1348 26 C15 -2.5905 2.0643 5.3243 C.2 1 noname 0.0368 27 C16 -1.6631 1.1301 5.8807 C.2 1 noname 0.0891 28 C17 -2.7224 0.3737 0.1236 C.2 1 noname -0.0240 29 C18 0.8319 2.7356 -0.0334 C.2 1 noname 0.0474 30 C19 -4.0848 0.0474 0.0388 C.2 1 noname -0.0097 31 C20 -1.7690 -0.3757 -0.6117 C.2 1 noname -0.0392 32 C21 -4.4990 -1.0355 -0.7617 C.2 1 noname 0.0349 33 C22 -2.1691 -1.4581 -1.3931 C.2 1 noname -0.0008 34 C23 2.5990 -1.3779 5.1751 C.3 1 noname 0.0424 35 C24 -3.5324 -1.7947 -1.4635 C.2 1 noname 0.0270 36 H1 -2.8792 5.8418 0.4793 H 1 noname 0.0279 37 H2 -2.6045 6.7775 1.9714 H 1 noname 0.0279 38 H3 -5.1790 6.8127 0.2984 H 1 noname 0.0272 39 H4 -4.9152 7.7397 1.7894 H 1 noname 0.0272 40 H5 -4.8365 4.7287 1.5353 H 1 noname 0.0428 41 H6 -4.5550 5.6745 3.0249 H 1 noname 0.0428 42 H7 -3.3038 8.0403 -0.7854 H 1 noname 0.0372 43 H8 -3.0302 8.9767 0.6814 H 1 noname 0.0372 44 H9 -2.4186 4.6943 3.1794 H 1 noname 0.1225 45 H10 -4.4612 2.6266 2.8270 H 1 noname 0.0472 46 H11 -4.4069 3.7322 4.2311 H 1 noname 0.0472 47 H12 -1.5819 -0.1245 3.0073 H 1 noname 0.0648 48 H13 3.0791 0.6820 2.6285 H 1 noname 0.0673 49 H14 -2.2008 2.0110 3.3327 H 1 noname 0.0591 50 H15 -0.0606 -0.0289 6.1344 H 1 noname 0.1375 51 H16 -3.0097 1.7076 1.6019 H 1 noname 0.1357 52 H17 -3.1928 2.5170 5.9768 H 1 noname 0.0671 53 H18 1.2119 3.3304 -0.7844 H 1 noname 0.1062 54 H19 -4.7633 0.5943 0.5751 H 1 noname 0.0656 55 H20 -0.7541 -0.1837 -0.5721 H 1 noname 0.0640 56 H21 -5.0520 10.9985 -1.6075 H 1 noname 0.2213 57 H22 -1.4466 -2.0191 -1.8683 H 1 noname 0.0654 58 H23 3.2638 -1.5786 6.0152 H 1 noname 0.0535 59 H24 1.6573 -1.9067 5.3226 H 1 noname 0.0535 60 H25 3.0668 -1.7197 4.2518 H 1 noname 0.0535 @BOND 1 1 32 1 2 2 35 1 3 3 21 1 4 3 34 1 5 4 25 1 6 4 56 1 7 5 25 2 8 6 27 2 9 7 14 1 10 7 16 1 11 7 44 1 12 8 18 1 13 8 27 1 14 8 50 1 15 9 22 1 16 9 28 1 17 9 51 1 18 10 19 1 19 10 29 2 20 11 22 2 21 11 29 1 22 12 13 1 23 12 14 1 24 12 36 1 25 12 37 1 26 13 15 1 27 13 38 1 28 13 39 1 29 14 40 1 30 14 41 1 31 15 25 1 32 15 42 1 33 15 43 1 34 16 24 1 35 16 45 1 36 16 46 1 37 17 19 1 38 17 20 2 39 17 22 1 40 18 20 1 41 18 21 2 42 19 23 2 43 20 47 1 44 21 23 1 45 23 48 1 46 24 26 2 47 24 49 1 48 26 27 1 49 26 52 1 50 28 30 2 51 28 31 1 52 29 53 1 53 30 32 1 54 30 54 1 55 31 33 2 56 31 55 1 57 32 35 2 58 33 35 1 59 33 57 1 60 34 58 1 61 34 59 1 62 34 60 1 @SUBSTRUCTURE 1 noname 1