@MOLECULE 172264 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 3.4387 2.1801 -0.0312 F 1 noname -0.1570 2 C1 2.3781 1.5167 0.3260 C.2 1 noname 0.0637 3 C2 1.2578 2.1797 0.9238 C.2 1 noname 0.0393 4 C3 2.2934 0.1058 0.1350 C.2 1 noname 0.0195 5 C4 1.2211 3.6591 1.0644 C.2 1 noname 0.0306 6 C5 0.1079 1.4818 1.4000 C.2 1 noname -0.0003 7 C6 1.1083 -0.6432 0.5520 C.2 1 noname -0.0105 8 O1 0.7421 4.1735 2.0981 O.2 1 noname -0.2915 9 N1 1.7514 4.5309 -0.0184 N.3 1 noname -0.0650 10 C7 0.0474 0.0754 1.2028 C.2 1 noname -0.0350 11 C8 0.9241 -2.0828 0.3112 C.2 1 noname -0.0052 12 C9 2.1855 5.9023 0.3768 C.3 1 noname 0.0085 13 C10 1.6536 4.2185 -1.4829 C.3 1 noname 0.0085 14 C11 0.1124 -2.9794 1.1341 C.2 1 noname 0.0144 15 C12 1.5809 -2.6169 -0.8516 C.2 1 noname -0.0206 16 C13 3.5781 6.2069 -0.2539 C.3 1 noname -0.0133 17 C14 3.0519 4.4575 -2.1280 C.3 1 noname -0.0133 18 C15 -0.5907 -2.7063 2.2309 C.1 1 noname -0.0194 19 C16 0.0118 -4.3440 0.7762 C.2 1 noname 0.0216 20 C17 1.4459 -3.9920 -1.1644 C.2 1 noname -0.0093 21 C18 3.5914 5.8760 -1.7746 C.3 1 noname 0.0597 22 C19 -1.2509 -2.5073 3.2226 C.1 1 noname -0.0287 23 N2 0.6766 -4.7734 -0.3398 N.2 1 noname -0.2584 24 C20 -0.7816 -5.2713 1.5776 C.3 1 noname 0.0440 25 O2 4.9111 6.0197 -2.2787 O.3 1 noname -0.3812 26 C21 -1.9718 -2.2693 4.3160 C.2 1 noname -0.0258 27 C22 0.1198 -6.3891 2.1058 C.3 1 noname -0.0597 28 C23 5.3505 7.3554 -2.0811 C.3 1 noname 0.0359 29 C24 -2.1893 -0.9233 4.7477 C.2 1 noname 0.0129 30 C25 -2.5400 -3.3384 5.0868 C.2 1 noname -0.0244 31 N3 -2.9406 -0.7296 5.8910 N.2 1 noname -0.2633 32 C26 -3.3126 -3.1148 6.2644 C.2 1 noname -0.0315 33 C27 -3.4906 -1.7532 6.6375 C.2 1 noname 0.0172 34 N4 -4.2046 -1.4588 7.7326 N.3 1 noname -0.1209 35 H1 3.1376 -0.4019 -0.3315 H 1 noname 0.0660 36 H2 -0.7034 2.0095 1.9015 H 1 noname 0.0631 37 H3 -0.8310 -0.4634 1.5582 H 1 noname 0.0629 38 H4 1.4652 6.5868 -0.0712 H 1 noname 0.0436 39 H5 2.3134 5.8773 1.4589 H 1 noname 0.0436 40 H6 1.4333 3.1535 -1.5562 H 1 noname 0.0436 41 H7 0.9644 4.9482 -1.9078 H 1 noname 0.0436 42 H8 2.1827 -1.9778 -1.4976 H 1 noname 0.0645 43 H9 3.7247 7.2839 -0.1724 H 1 noname 0.0306 44 H10 4.2855 5.5235 0.2156 H 1 noname 0.0306 45 H11 3.7325 3.7435 -1.6642 H 1 noname 0.0306 46 H12 2.9008 4.4443 -3.2074 H 1 noname 0.0306 47 H13 1.9290 -4.4441 -2.0306 H 1 noname 0.0839 48 H14 2.9879 6.6188 -2.2963 H 1 noname 0.0603 49 H15 -1.1344 -4.6996 2.4360 H 1 noname 0.0329 50 H16 -1.4983 -5.7229 0.8917 H 1 noname 0.0329 51 H17 0.1112 -6.3783 3.1957 H 1 noname 0.0234 52 H18 -0.2475 -7.3513 1.7490 H 1 noname 0.0234 53 H19 1.1380 -6.2339 1.7490 H 1 noname 0.0234 54 H20 5.4182 7.5614 -1.0129 H 1 noname 0.0529 55 H21 6.3307 7.4871 -2.5394 H 1 noname 0.0529 56 H22 4.6398 8.0432 -2.5394 H 1 noname 0.0529 57 H23 -1.7896 -0.0606 4.2148 H 1 noname 0.0853 58 H24 -2.3776 -4.3665 4.7632 H 1 noname 0.0637 59 H25 -3.7403 -3.9334 6.8432 H 1 noname 0.0656 60 H26 -3.7410 -1.3479 8.6230 H 1 noname 0.1257 61 H27 -5.2064 -1.3479 7.6676 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 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 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 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 21 48 1 52 24 49 1 53 24 50 1 54 27 51 1 55 27 52 1 56 27 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