@MOLECULE 25617 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8349 -3.8411 0.4352 Cl 1 noname -0.0803 2 C1 -0.0050 -2.3901 0.2076 C.2 1 noname -0.0065 3 C2 1.3918 -2.3948 -0.0995 C.2 1 noname 0.0305 4 C3 -0.6851 -1.1460 0.3186 C.2 1 noname 0.0074 5 N1 2.0700 -1.2060 -0.2690 N.2 1 noname -0.2405 6 C4 0.0516 0.0501 0.1238 C.2 1 noname 0.0055 7 C5 1.4242 0.0026 -0.1575 C.2 1 noname 0.0717 8 C6 -0.3450 1.3824 0.1111 C.2 1 noname 0.0051 9 N2 1.8747 1.2583 -0.3118 N.3 1 noname -0.0005 10 C7 -1.6203 1.8915 0.3268 C.2 1 noname 0.0996 11 C8 0.8237 2.0956 -0.1667 C.2 1 noname -0.0640 12 O1 -2.4162 1.2864 1.0769 O.2 1 noname -0.2880 13 C9 -2.0104 3.0736 -0.2918 C.2 1 noname 0.0793 14 C10 -3.2857 3.5828 -0.0761 C.2 1 noname 0.0797 15 C11 -1.1253 3.7465 -1.1259 C.2 1 noname 0.0539 16 F1 -4.1142 2.9529 0.7047 F 1 noname -0.1516 17 C12 -3.6759 4.7648 -0.6946 C.2 1 noname 0.0326 18 F2 0.0683 3.2700 -1.3278 F 1 noname -0.1595 19 C13 -1.5155 4.9286 -1.7445 C.2 1 noname 0.0002 20 N3 -4.9053 5.2557 -0.4867 N.3 1 noname 0.0951 21 C14 -2.7908 5.4378 -1.5288 C.2 1 noname -0.0030 22 S1 -5.9585 4.6345 -1.6388 S 1 noname -0.0393 23 O2 -7.4510 4.7305 -1.0990 O.2 1 noname -0.1899 24 O3 -5.8265 5.4719 -2.9839 O.2 1 noname -0.1899 25 C15 -5.5468 2.9121 -1.9614 C.3 1 noname 0.0715 26 C16 -5.6026 2.6479 -3.4674 C.3 1 noname -0.0384 27 C17 -5.2526 1.1840 -3.7416 C.3 1 noname -0.0641 28 H1 1.9513 -3.3240 -0.2067 H 1 noname 0.0856 29 H2 -1.7500 -1.1098 0.5483 H 1 noname 0.0646 30 H3 2.8301 1.5246 -0.5024 H 1 noname 0.1537 31 H4 0.9059 3.1785 -0.2595 H 1 noname 0.0797 32 H5 -0.8214 5.4563 -2.3986 H 1 noname 0.0654 33 H6 -5.0061 5.8918 0.2913 H 1 noname 0.1503 34 H7 -3.0968 6.3647 -2.0138 H 1 noname 0.0641 35 H8 -4.5031 2.7335 -1.7026 H 1 noname 0.0477 36 H9 -6.3271 2.2695 -1.5537 H 1 noname 0.0477 37 H10 -6.6397 2.7861 -3.7729 H 1 noname 0.0277 38 H11 -4.8158 3.2500 -3.9218 H 1 noname 0.0277 39 H12 -5.1267 0.6571 -2.7958 H 1 noname 0.0231 40 H13 -6.0565 0.7190 -4.3123 H 1 noname 0.0231 41 H14 -4.3253 1.1328 -4.3123 H 1 noname 0.0231 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 2 12 9 11 1 13 10 12 2 14 10 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 15 19 2 21 17 20 1 22 17 21 2 23 19 21 1 24 20 22 1 25 22 23 2 26 22 24 2 27 22 25 1 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 9 30 1 33 11 31 1 34 19 32 1 35 20 33 1 36 21 34 1 37 25 35 1 38 25 36 1 39 26 37 1 40 26 38 1 41 27 39 1 42 27 40 1 43 27 41 1 @SUBSTRUCTURE 1 noname 1