@MOLECULE 72165228 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.3046 11.6860 3.2853 Cl 1 noname -0.0131 2 F1 -2.1318 9.7191 1.6500 F 1 noname -0.1591 3 F2 -0.3800 11.1126 1.6916 F 1 noname -0.1591 4 O1 7.0169 -0.2116 -3.9678 O.3 1 noname -0.3916 5 O2 4.1306 7.2723 0.8521 O.2 1 noname -0.2763 6 O3 -0.6891 9.6512 3.4128 O.3 1 noname -0.2222 7 N1 6.8246 2.5053 -2.2273 N.3 1 noname -0.0892 8 N2 6.2340 4.6577 -1.5860 N.2 1 noname -0.2460 9 N3 3.4714 1.0159 0.2829 N.3 1 noname -0.0103 10 N4 3.0444 -0.1386 -0.0990 N.2 1 noname -0.2965 11 N5 2.3505 5.9070 0.8315 N.3 1 noname -0.1404 12 C1 7.5452 1.1175 -3.9854 C.3 1 noname 0.0685 13 C2 8.6477 1.2768 -2.9330 C.3 1 noname -0.0124 14 C3 6.5273 2.1903 -3.5906 C.3 1 noname 0.0307 15 C4 7.9591 1.8566 -1.6934 C.3 1 noname 0.0071 16 C5 6.0207 3.3028 -1.4637 C.2 1 noname 0.0601 17 C6 4.9224 2.8384 -0.6389 C.2 1 noname 0.0069 18 C7 4.1625 3.8383 0.0474 C.2 1 noname 0.0199 19 C8 4.3824 1.5025 -0.5880 C.2 1 noname -0.0540 20 C9 4.4033 5.2193 -0.1190 C.2 1 noname -0.0062 21 C10 5.4557 5.5958 -0.9747 C.2 1 noname 0.0395 22 C11 4.5305 0.4998 -1.5539 C.2 1 noname 0.0082 23 C12 3.6309 6.1707 0.5370 C.2 1 noname 0.0875 24 C13 3.6474 -0.5097 -1.2413 C.2 1 noname 0.0182 25 C14 1.6059 6.8242 1.4639 C.2 1 noname -0.0275 26 C15 0.2778 6.5507 1.7695 C.2 1 noname -0.0233 27 C16 2.1616 8.0492 1.8143 C.2 1 noname -0.0233 28 C17 -0.4946 7.5021 2.4254 C.2 1 noname -0.0148 29 C18 1.3892 9.0006 2.4702 C.2 1 noname -0.0148 30 C19 0.0611 8.7271 2.7758 C.2 1 noname 0.0049 31 C20 -1.3283 10.4833 2.4561 C.3 1 noname 0.4450 32 H1 7.9297 1.3678 -4.9759 H 1 noname 0.0614 33 H2 9.0648 0.2988 -2.6929 H 1 noname 0.0306 34 H3 9.3827 1.9946 -3.2971 H 1 noname 0.0306 35 H4 5.5205 1.7780 -3.6570 H 1 noname 0.0462 36 H5 6.6525 3.0877 -4.1965 H 1 noname 0.0462 37 H6 7.6395 1.0435 -1.0416 H 1 noname 0.0436 38 H7 8.5814 2.5105 -1.0825 H 1 noname 0.0436 39 H8 6.3146 -0.2930 -4.6464 H 1 noname 0.2104 40 H9 3.4194 3.5421 0.6803 H 1 noname 0.0639 41 H10 5.6388 6.5855 -1.1401 H 1 noname 0.0848 42 H11 5.1748 0.5143 -2.3446 H 1 noname 0.0659 43 H12 3.1785 1.4733 1.0865 H 1 noname 0.1754 44 H13 3.4840 -1.3665 -1.7702 H 1 noname 0.0856 45 H14 1.9627 5.0522 0.5870 H 1 noname 0.1374 46 H15 -0.1300 5.6518 1.5124 H 1 noname 0.0640 47 H16 3.1362 8.2499 1.5900 H 1 noname 0.0640 48 H17 -1.4692 7.3014 2.6496 H 1 noname 0.0650 49 H18 1.7970 9.8995 2.7273 H 1 noname 0.0650 @BOND 1 1 31 1 2 2 31 1 3 3 31 1 4 12 4 1 5 4 39 1 6 5 23 2 7 6 30 1 8 6 31 1 9 7 14 1 10 7 15 1 11 7 16 1 12 8 16 1 13 8 21 2 14 9 10 1 15 9 19 1 16 9 43 1 17 10 24 2 18 11 23 1 19 11 25 1 20 11 45 1 21 12 13 1 22 12 14 1 23 12 32 1 24 13 15 1 25 13 33 1 26 13 34 1 27 14 35 1 28 14 36 1 29 15 37 1 30 15 38 1 31 16 17 2 32 17 18 1 33 17 19 1 34 18 20 2 35 18 40 1 36 19 22 2 37 20 21 1 38 20 23 1 39 21 41 1 40 22 24 1 41 22 42 1 42 24 44 1 43 25 26 2 44 25 27 1 45 26 28 1 46 26 46 1 47 27 29 2 48 27 47 1 49 28 30 2 50 28 48 1 51 29 30 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1