@MOLECULE 178271 74 80 1 SMALL USER_CHARGES @ATOM 1 F1 -2.0451 7.4927 -1.3373 F 1 noname -0.1579 2 C1 -1.7267 6.6236 -2.2516 C.2 1 noname 0.0542 3 C2 -0.9551 7.0177 -3.3852 C.2 1 noname 0.0417 4 C3 -2.1472 5.2562 -2.1324 C.2 1 noname 0.0296 5 N1 -0.6826 8.3758 -3.4450 N.3 1 noname -0.1114 6 C4 -0.5056 6.0603 -4.3854 C.2 1 noname -0.0111 7 C5 -1.7870 4.3214 -3.1816 C.2 1 noname -0.0137 8 C6 -0.6692 9.0034 -4.7109 C.2 1 noname 0.1219 9 C7 -0.9177 4.7223 -4.2500 C.2 1 noname -0.0241 10 C8 -2.2780 2.9760 -3.1944 C.2 1 noname 0.0741 11 O1 -1.1699 8.3541 -5.6544 O.2 1 noname -0.2541 12 N2 -0.1584 10.2729 -5.0328 N.3 1 noname -0.1232 13 N3 -2.4045 2.4024 -1.9726 N.2 1 noname -0.2340 14 C9 -2.6258 2.2002 -4.3666 C.2 1 noname 0.0435 15 C10 -0.1360 10.7251 -6.3330 C.2 1 noname -0.0051 16 C11 -2.7799 1.1229 -1.7683 C.2 1 noname 0.1045 17 C12 -2.6577 2.7536 -5.7501 C.2 1 noname 0.0385 18 C13 -2.9586 0.8339 -4.1379 C.2 1 noname 0.1079 19 C14 0.2981 12.0848 -6.3778 C.2 1 noname -0.0092 20 C15 -0.5014 9.9695 -7.5236 C.2 1 noname -0.0127 21 N4 -3.0060 0.3650 -2.8707 N.2 1 noname -0.2053 22 N5 -3.0600 0.6813 -0.4902 N.3 1 noname -0.0484 23 O2 -1.6770 3.3001 -6.2996 O.2 1 noname -0.2883 24 N6 -3.9667 2.5876 -6.3992 N.3 1 noname -0.0608 25 O3 -3.2051 -0.0914 -5.1303 O.3 1 noname -0.2253 26 C16 0.3631 12.7192 -7.6487 C.2 1 noname 0.0056 27 C17 -0.4138 10.6627 -8.7621 C.2 1 noname 0.0012 28 C18 -3.6421 1.5981 0.4730 C.3 1 noname 0.0598 29 C19 -3.2177 -0.7148 -0.1708 C.3 1 noname 0.0332 30 C20 -4.1204 1.2702 -7.0540 C.3 1 noname 0.0353 31 C21 -4.9691 3.5792 -6.3976 C.3 1 noname 0.0034 32 C22 -4.3152 0.1266 -6.0327 C.3 1 noname 0.0843 33 N7 0.0056 11.9803 -8.7628 N.2 1 noname -0.2641 34 C23 0.7941 14.1085 -7.7745 C.3 1 noname 0.0324 35 C24 -3.6358 1.3220 2.0282 C.3 1 noname 0.0789 36 C25 -4.9356 0.7932 0.6572 C.3 1 noname -0.0038 37 C26 -2.4967 2.0863 1.4294 C.3 1 noname -0.0032 38 C27 -4.2157 -0.5094 0.9820 C.3 1 noname 0.0731 39 C28 -5.8689 3.3928 -5.1743 C.3 1 noname -0.0519 40 C29 -4.6309 -1.1728 -6.7761 C.3 1 noname -0.0342 41 C30 -5.4890 0.5550 -5.1498 C.3 1 noname -0.0342 42 O4 -3.5279 -0.1072 2.1600 O.3 1 noname -0.3714 43 H1 -2.7261 4.9355 -1.2662 H 1 noname 0.0660 44 H2 -0.5001 8.8904 -2.5953 H 1 noname 0.1386 45 H3 0.1310 6.3414 -5.2244 H 1 noname 0.0640 46 H4 -0.5615 3.9923 -4.9769 H 1 noname 0.0630 47 H5 0.2029 10.8777 -4.3091 H 1 noname 0.1385 48 H6 0.5714 12.6219 -5.4695 H 1 noname 0.0658 49 H7 -0.8266 8.9297 -7.4892 H 1 noname 0.0655 50 H8 -0.6674 10.1854 -9.7086 H 1 noname 0.0839 51 H9 -3.7052 -1.2118 -1.0095 H 1 noname 0.0463 52 H10 -2.2703 -1.0945 0.2118 H 1 noname 0.0463 53 H11 -5.0419 1.3410 -7.6320 H 1 noname 0.0465 54 H12 -3.1725 1.0870 -7.5599 H 1 noname 0.0465 55 H13 -4.4388 4.5252 -6.2884 H 1 noname 0.0433 56 H14 -5.5651 3.3883 -7.2901 H 1 noname 0.0433 57 H15 0.9276 14.5388 -6.7819 H 1 noname 0.0295 58 H16 1.7382 14.1483 -8.3177 H 1 noname 0.0295 59 H17 0.0382 14.6757 -8.3177 H 1 noname 0.0295 60 H18 -4.1984 1.4982 2.9450 H 1 noname 0.0623 61 H19 -5.4722 1.1475 1.5374 H 1 noname 0.0313 62 H20 -5.4548 0.6998 -0.2966 H 1 noname 0.0313 63 H21 -1.5574 1.5378 1.3581 H 1 noname 0.0314 64 H22 -2.4890 3.1540 1.6488 H 1 noname 0.0314 65 H23 -4.7979 -1.4130 1.1625 H 1 noname 0.0617 66 H24 -6.0084 2.3286 -4.9847 H 1 noname 0.0243 67 H25 -5.4027 3.8586 -4.3061 H 1 noname 0.0243 68 H26 -6.8366 3.8586 -5.3607 H 1 noname 0.0243 69 H27 -4.8238 -1.9666 -6.0544 H 1 noname 0.0260 70 H28 -5.5118 -1.0286 -7.4017 H 1 noname 0.0260 71 H29 -3.7822 -1.4490 -7.4017 H 1 noname 0.0260 72 H30 -5.2106 0.4534 -4.1008 H 1 noname 0.0260 73 H31 -5.7412 1.5944 -5.3597 H 1 noname 0.0260 74 H32 -6.3514 -0.0777 -5.3597 H 1 noname 0.0260 @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 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 26 34 1 36 27 33 1 37 28 35 1 38 28 36 1 39 28 37 1 40 29 38 1 41 30 32 1 42 31 39 1 43 32 40 1 44 32 41 1 45 35 42 1 46 35 37 1 47 36 38 1 48 38 42 1 49 4 43 1 50 5 44 1 51 6 45 1 52 9 46 1 53 12 47 1 54 19 48 1 55 20 49 1 56 27 50 1 57 29 51 1 58 29 52 1 59 30 53 1 60 30 54 1 61 31 55 1 62 31 56 1 63 34 57 1 64 34 58 1 65 34 59 1 66 35 60 1 67 36 61 1 68 36 62 1 69 37 63 1 70 37 64 1 71 38 65 1 72 39 66 1 73 39 67 1 74 39 68 1 75 40 69 1 76 40 70 1 77 40 71 1 78 41 72 1 79 41 73 1 80 41 74 1 @SUBSTRUCTURE 1 noname 1