@MOLECULE 116112 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 1.1492 -4.3642 5.6815 F 1 noname -0.1567 2 C1 0.3599 -3.3443 5.8532 C.2 1 noname 0.0677 3 C2 0.8056 -1.9998 5.6977 C.2 1 noname 0.0466 4 C3 -1.0059 -3.4918 6.2085 C.2 1 noname 0.0321 5 C4 2.1784 -1.8983 5.1889 C.2 1 noname 0.0338 6 C5 -0.0177 -0.8471 5.9338 C.2 1 noname 0.0038 7 C6 -1.9011 -2.3661 6.4114 C.2 1 noname 0.0000 8 O1 2.8085 -2.9465 4.9302 O.2 1 noname -0.2909 9 N1 2.8386 -0.5920 4.9732 N.3 1 noname -0.0588 10 C7 -1.3714 -1.0445 6.2821 C.2 1 noname -0.0216 11 C8 -3.3047 -2.5126 6.7598 C.2 1 noname 0.0476 12 C9 4.1984 -0.4877 5.5383 C.3 1 noname 0.0625 13 C10 2.2601 0.6117 4.2845 C.3 1 noname 0.0228 14 N2 -4.0747 -1.3596 6.8920 N.2 1 noname -0.2222 15 C11 -3.9705 -3.7637 6.9933 C.2 1 noname 0.0406 16 C12 4.0980 0.6338 6.4888 C.2 1 noname -0.0465 17 C13 2.2157 1.7996 5.3056 C.3 1 noname 0.0309 18 C14 -5.3929 -1.3680 7.2316 C.2 1 noname 0.0454 19 C15 -3.4184 -4.9366 6.9143 C.1 1 noname -0.0101 20 C16 -5.3351 -3.7519 7.3451 C.2 1 noname 0.0370 21 N3 4.8039 0.7603 7.6148 N.2 1 noname -0.2370 22 N4 3.2000 1.6411 6.3604 N.3 1 noname -0.0398 23 N5 -5.9942 -2.5677 7.4529 N.2 1 noname -0.2309 24 C17 -2.7699 -5.9317 6.8038 C.1 1 noname -0.0267 25 C18 -6.0386 -5.0070 7.5929 C.3 1 noname 0.0467 26 C19 4.3518 1.8708 8.2180 C.2 1 noname 0.0038 27 C20 3.3416 2.4328 7.4335 C.2 1 noname -0.0664 28 C21 -2.0384 -7.0086 6.6795 C.2 1 noname -0.0248 29 C22 -7.2021 -5.1425 6.6086 C.3 1 noname -0.0597 30 C23 2.5859 3.6473 7.7256 C.3 1 noname 0.0170 31 C24 -0.7801 -7.1249 7.3454 C.2 1 noname 0.0133 32 C25 -2.5623 -8.0863 5.9038 C.2 1 noname -0.0238 33 N6 -0.1315 -8.3302 7.1885 N.2 1 noname -0.2615 34 C26 -1.8652 -9.3135 5.7664 C.2 1 noname -0.0298 35 C27 -0.6136 -9.3964 6.4475 C.2 1 noname 0.0187 36 N7 0.1065 -10.5237 6.3688 N.3 1 noname -0.1109 37 C28 0.2913 -11.0546 7.6619 C.3 1 noname -0.0014 38 C29 1.1134 -12.3418 7.5720 C.3 1 noname -0.0522 39 H1 -1.3814 -4.5078 6.3301 H 1 noname 0.0660 40 H2 0.3796 0.1645 5.8498 H 1 noname 0.0631 41 H3 -2.0080 -0.1761 6.4512 H 1 noname 0.0629 42 H4 4.3965 -1.3949 6.1091 H 1 noname 0.0516 43 H5 4.8743 -0.1894 4.7370 H 1 noname 0.0516 44 H6 2.9638 0.8793 3.4962 H 1 noname 0.0452 45 H7 1.2316 0.3536 4.0324 H 1 noname 0.0452 46 H8 2.5174 2.7029 4.7752 H 1 noname 0.0486 47 H9 1.2524 1.7624 5.8143 H 1 noname 0.0486 48 H10 -5.9528 -0.4373 7.3240 H 1 noname 0.1061 49 H11 -5.3247 -5.7999 7.3698 H 1 noname 0.0329 50 H12 -6.4622 -4.9207 8.5935 H 1 noname 0.0329 51 H13 4.7338 2.2461 9.1674 H 1 noname 0.0856 52 H14 -8.1351 -5.2511 7.1617 H 1 noname 0.0234 53 H15 -7.2530 -4.2524 5.9815 H 1 noname 0.0234 54 H16 -7.0471 -6.0205 5.9815 H 1 noname 0.0234 55 H17 2.5064 3.7750 8.8052 H 1 noname 0.0293 56 H18 3.0992 4.5070 7.2948 H 1 noname 0.0293 57 H19 1.5879 3.5667 7.2948 H 1 noname 0.0293 58 H20 -0.3356 -6.3308 7.9453 H 1 noname 0.0853 59 H21 -3.5227 -7.9687 5.4017 H 1 noname 0.0637 60 H22 -2.2649 -10.1383 5.1764 H 1 noname 0.0656 61 H23 0.4468 -10.9029 5.4967 H 1 noname 0.1296 62 H24 0.8816 -10.3111 8.1974 H 1 noname 0.0429 63 H25 -0.7077 -11.3133 8.0130 H 1 noname 0.0429 64 H26 1.3412 -12.6984 8.5766 H 1 noname 0.0243 65 H27 0.5424 -13.1011 7.0378 H 1 noname 0.0243 66 H28 2.0425 -12.1430 7.0378 H 1 noname 0.0243 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 2 22 16 22 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 2 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 34 60 1 65 36 61 1 66 37 62 1 67 37 63 1 68 38 64 1 69 38 65 1 70 38 66 1 @SUBSTRUCTURE 1 noname 1