@MOLECULE 116193 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 2.3499 0.7769 -1.3353 F 1 noname -0.1568 2 C1 1.3859 0.8794 -0.4676 C.2 1 noname 0.0676 3 C2 1.2563 2.0077 0.4087 C.2 1 noname 0.0466 4 C3 0.3863 -0.1169 -0.3192 C.2 1 noname 0.0321 5 C4 2.1467 3.1312 0.2512 C.2 1 noname 0.0330 6 C5 0.2720 2.2017 1.4340 C.2 1 noname 0.0037 7 C6 -0.6485 0.0324 0.6650 C.2 1 noname 0.0000 8 O1 3.1499 3.2322 0.9900 O.2 1 noname -0.2911 9 N1 1.8841 4.1780 -0.7864 N.3 1 noname -0.0613 10 C7 -0.7014 1.1791 1.5296 C.2 1 noname -0.0216 11 C8 -1.6597 -0.9793 0.8034 C.2 1 noname 0.0476 12 C9 2.7487 5.3941 -0.5929 C.3 1 noname 0.0274 13 C10 0.4333 4.4110 -1.1683 C.3 1 noname 0.0192 14 N2 -2.8687 -0.5257 1.2935 N.2 1 noname -0.2222 15 C11 -1.5373 -2.3815 0.5216 C.2 1 noname 0.0406 16 C12 2.0564 6.4957 0.2689 C.3 1 noname 0.0138 17 C13 4.2425 5.2840 -0.1616 C.3 1 noname -0.0478 18 C14 -0.1771 5.7738 -0.7219 C.3 1 noname 0.0113 19 C15 -3.9338 -1.3159 1.5643 C.2 1 noname 0.0454 20 C16 -0.4911 -3.0345 0.0399 C.1 1 noname -0.0101 21 C17 -2.6542 -3.1961 0.8123 C.2 1 noname 0.0370 22 N3 0.5686 6.3725 0.4146 N.3 1 noname -0.3034 23 N4 -3.7928 -2.6432 1.3206 N.2 1 noname -0.2309 24 C18 0.4420 -3.6583 -0.4022 C.1 1 noname -0.0269 25 C19 -2.5896 -4.6341 0.5679 C.3 1 noname 0.0467 26 C20 0.0003 7.6808 0.7352 C.3 1 noname -0.0132 27 C21 1.4741 -4.3355 -0.8904 C.2 1 noname -0.0258 28 C22 -2.8121 -5.3852 1.8822 C.3 1 noname -0.0597 29 C23 2.6228 -3.6467 -1.3835 C.2 1 noname 0.0129 30 C24 1.4895 -5.7690 -0.9427 C.2 1 noname -0.0243 31 N5 3.6710 -4.3906 -1.8767 N.2 1 noname -0.2633 32 C25 2.5818 -6.5272 -1.4561 C.2 1 noname -0.0315 33 C26 3.6851 -5.7695 -1.9266 C.2 1 noname 0.0173 34 N6 4.7557 -6.4016 -2.4263 N.3 1 noname -0.1209 35 H1 0.4133 -0.9972 -0.9614 H 1 noname 0.0660 36 H2 0.2643 3.0677 2.0959 H 1 noname 0.0631 37 H3 -1.4942 1.2749 2.2714 H 1 noname 0.0629 38 H4 2.8097 5.6119 -1.6591 H 1 noname 0.0482 39 H5 0.4298 4.4245 -2.2582 H 1 noname 0.0449 40 H6 -0.1239 3.6435 -0.6311 H 1 noname 0.0449 41 H7 2.4424 6.3768 1.2813 H 1 noname 0.0446 42 H8 2.2035 7.4353 -0.2636 H 1 noname 0.0446 43 H9 4.3071 5.2792 0.9265 H 1 noname 0.0247 44 H10 4.6671 4.3603 -0.5548 H 1 noname 0.0247 45 H11 4.7980 6.1354 -0.5548 H 1 noname 0.0247 46 H12 -0.0475 6.4699 -1.5505 H 1 noname 0.0443 47 H13 -1.1749 5.5668 -0.3350 H 1 noname 0.0443 48 H14 -4.8616 -0.9028 1.9601 H 1 noname 0.1061 49 H15 -3.4283 -4.8645 -0.0890 H 1 noname 0.0329 50 H16 -1.5697 -4.8371 0.2413 H 1 noname 0.0329 51 H17 -0.0511 7.7993 1.8175 H 1 noname 0.0394 52 H18 0.6305 8.4639 0.3135 H 1 noname 0.0394 53 H19 -1.0021 7.7548 0.3135 H 1 noname 0.0394 54 H20 -2.7807 -6.4589 1.6968 H 1 noname 0.0234 55 H21 -2.0295 -5.1159 2.5915 H 1 noname 0.0234 56 H22 -3.7845 -5.1159 2.2945 H 1 noname 0.0234 57 H23 2.6992 -2.5594 -1.3834 H 1 noname 0.0853 58 H24 0.6215 -6.3135 -0.5710 H 1 noname 0.0637 59 H25 2.5738 -7.6167 -1.4870 H 1 noname 0.0656 60 H26 4.7144 -7.3930 -2.6146 H 1 noname 0.1257 61 H27 5.6039 -5.8867 -2.6146 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 12 9 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 15 21 2 22 16 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1