@MOLECULE 172280 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 3.6081 2.0380 -0.3917 F 1 noname -0.1570 2 C1 2.5756 1.4282 0.1130 C.2 1 noname 0.0637 3 C2 1.5948 2.1288 0.8868 C.2 1 noname 0.0393 4 C3 2.3669 0.0328 -0.0774 C.2 1 noname 0.0195 5 C4 1.5960 3.5955 1.0539 C.2 1 noname 0.0311 6 C5 0.4988 1.4932 1.5351 C.2 1 noname -0.0003 7 C6 1.2108 -0.6593 0.4941 C.2 1 noname -0.0104 8 O1 1.1953 4.1148 2.1180 O.2 1 noname -0.2914 9 N1 2.0757 4.4324 -0.0507 N.3 1 noname -0.0632 10 C7 0.3195 0.1016 1.3263 C.2 1 noname -0.0350 11 C8 0.9175 -2.0820 0.2274 C.2 1 noname -0.0052 12 C9 2.3577 5.8312 0.3194 C.3 1 noname 0.0215 13 C10 1.7257 4.2325 -1.4851 C.3 1 noname 0.0190 14 C11 0.1337 -2.9775 1.0706 C.2 1 noname 0.0144 15 C12 1.4657 -2.6042 -0.9919 C.2 1 noname -0.0206 16 C13 3.7635 6.0562 -0.2840 C.3 1 noname 0.0201 17 C14 3.0851 4.4225 -2.2190 C.3 1 noname 0.0118 18 C15 -0.5039 -2.7030 2.1955 C.1 1 noname -0.0194 19 C16 -0.0024 -4.3381 0.7059 C.2 1 noname 0.0216 20 C17 1.2989 -3.9685 -1.3233 C.2 1 noname -0.0093 21 N2 3.8830 5.5942 -1.7148 N.3 1 noname -0.2983 22 C18 4.0835 7.5510 -0.2207 C.3 1 noname -0.0483 23 C19 -1.1082 -2.4988 3.2202 C.1 1 noname -0.0287 24 N3 0.5872 -4.7567 -0.4544 N.2 1 noname -0.2584 25 C20 -0.7515 -5.2687 1.5452 C.3 1 noname 0.0440 26 C21 5.2934 5.4035 -2.0491 C.3 1 noname -0.0042 27 C22 -1.7673 -2.2530 4.3535 C.2 1 noname -0.0258 28 C23 0.1718 -6.3998 2.0024 C.3 1 noname -0.0597 29 C24 5.8996 4.3493 -1.1206 C.3 1 noname -0.0524 30 C25 -1.9399 -0.9048 4.7982 C.2 1 noname 0.0129 31 C26 -2.3104 -3.3129 5.1528 C.2 1 noname -0.0244 32 N4 -2.6272 -0.7059 5.9828 N.2 1 noname -0.2633 33 C27 -3.0160 -3.0848 6.3715 C.2 1 noname -0.0315 34 C28 -3.1519 -1.7206 6.7553 C.2 1 noname 0.0172 35 N5 -3.8013 -1.4172 7.8874 N.3 1 noname -0.1209 36 H1 3.1021 -0.5131 -0.6687 H 1 noname 0.0660 37 H2 -0.1832 2.0556 2.1728 H 1 noname 0.0631 38 H3 -0.5199 -0.3929 1.8151 H 1 noname 0.0629 39 H4 1.6412 6.4616 -0.2073 H 1 noname 0.0452 40 H5 2.4274 5.8761 1.4063 H 1 noname 0.0452 41 H6 1.4077 3.1965 -1.6014 H 1 noname 0.0449 42 H7 1.0568 5.0435 -1.7733 H 1 noname 0.0449 43 H8 2.0156 -1.9566 -1.6747 H 1 noname 0.0645 44 H9 4.4785 5.4584 0.2813 H 1 noname 0.0477 45 H10 3.6879 3.5444 -1.9874 H 1 noname 0.0444 46 H11 2.8472 4.6624 -3.2553 H 1 noname 0.0444 47 H12 1.7118 -4.4051 -2.2328 H 1 noname 0.0839 48 H13 4.1506 7.8645 0.8211 H 1 noname 0.0247 49 H14 5.0342 7.7405 -0.7191 H 1 noname 0.0247 50 H15 3.2936 8.1131 -0.7191 H 1 noname 0.0247 51 H16 -1.0444 -4.7045 2.4307 H 1 noname 0.0329 52 H17 -1.5141 -5.7063 0.9009 H 1 noname 0.0329 53 H18 5.3099 4.9988 -3.0611 H 1 noname 0.0427 54 H19 5.7840 6.3526 -1.8337 H 1 noname 0.0427 55 H20 0.1969 -6.4305 3.0917 H 1 noname 0.0234 56 H21 -0.2013 -7.3501 1.6206 H 1 noname 0.0234 57 H22 1.1776 -6.2245 1.6206 H 1 noname 0.0234 58 H23 5.7326 4.6397 -0.0833 H 1 noname 0.0243 59 H24 5.4275 3.3850 -1.3085 H 1 noname 0.0243 60 H25 6.9705 4.2723 -1.3085 H 1 noname 0.0243 61 H26 -1.5557 -0.0471 4.2460 H 1 noname 0.0853 62 H27 -2.1806 -4.3420 4.8177 H 1 noname 0.0637 63 H28 -3.4244 -3.8991 6.9701 H 1 noname 0.0656 64 H29 -3.2873 -1.3028 8.7493 H 1 noname 0.1257 65 H30 -4.8048 -1.3028 7.8789 H 1 noname 0.1257 @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 16 12 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 17 21 1 24 18 23 3 25 19 24 2 26 19 25 1 27 20 24 1 28 21 26 1 29 23 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1