@MOLECULE 172210 55 58 1 SMALL USER_CHARGES @ATOM 1 F1 3.5971 2.1547 -0.1554 F 1 noname -0.1570 2 C1 2.5262 1.5266 0.2335 C.2 1 noname 0.0637 3 C2 1.4302 2.2196 0.8382 C.2 1 noname 0.0393 4 C3 2.3910 0.1187 0.0771 C.2 1 noname 0.0195 5 C4 1.3665 3.6925 0.9374 C.2 1 noname 0.0315 6 C5 0.2799 1.5708 1.3628 C.2 1 noname -0.0003 7 C6 1.1897 -0.5949 0.5210 C.2 1 noname -0.0104 8 O1 0.8147 4.2388 1.9170 O.2 1 noname -0.2913 9 N1 1.9607 4.5046 -0.1310 N.3 1 noname -0.0620 10 C7 0.1730 0.1664 1.1934 C.2 1 noname -0.0350 11 C8 0.9794 -2.0345 0.2822 C.2 1 noname -0.0052 12 C9 2.1637 5.9226 0.2174 C.3 1 noname 0.0297 13 C10 1.8103 4.2256 -1.5866 C.3 1 noname 0.0297 14 C11 0.1194 -2.9231 1.0564 C.2 1 noname 0.0144 15 C12 1.6962 -2.5851 -0.8313 C.2 1 noname -0.0206 16 C13 3.6289 6.1600 -0.2388 C.3 1 noname 0.0600 17 C14 3.2563 4.4586 -2.1218 C.3 1 noname 0.0600 18 C15 -0.6662 -2.6259 2.0768 C.1 1 noname -0.0194 19 C16 0.0702 -4.2993 0.7375 C.2 1 noname 0.0216 20 C17 1.6129 -3.9669 -1.1221 C.2 1 noname -0.0093 21 O2 3.9055 5.6715 -1.5981 O.3 1 noname -0.3786 22 C18 -1.4048 -2.4034 3.0051 C.1 1 noname -0.0287 23 N2 0.8170 -4.7430 -0.3184 N.2 1 noname -0.2584 24 C19 -0.7545 -5.2208 1.5137 C.3 1 noname 0.0440 25 C20 -2.2136 -2.1377 4.0328 C.2 1 noname -0.0258 26 C21 0.1337 -6.3010 2.1343 C.3 1 noname -0.0597 27 C22 -2.4503 -0.7822 4.4208 C.2 1 noname 0.0129 28 C23 -2.8578 -3.1841 4.7739 C.2 1 noname -0.0244 29 N3 -3.2932 -0.5626 5.4952 N.2 1 noname -0.2633 30 C24 -3.7238 -2.9349 5.8793 C.2 1 noname -0.0315 31 C25 -3.9156 -1.5647 6.2113 C.2 1 noname 0.0172 32 N4 -4.7146 -1.2417 7.2373 N.3 1 noname -0.1209 33 H1 3.2170 -0.4192 -0.3882 H 1 noname 0.0660 34 H2 -0.4974 2.1336 1.8798 H 1 noname 0.0631 35 H3 -0.7088 -0.3383 1.5881 H 1 noname 0.0629 36 H4 1.4953 6.5143 -0.4080 H 1 noname 0.0459 37 H5 2.1105 6.0058 1.3029 H 1 noname 0.0459 38 H6 1.5586 3.1706 -1.6956 H 1 noname 0.0459 39 H7 1.1522 4.9887 -2.0021 H 1 noname 0.0459 40 H8 2.3118 -1.9458 -1.4642 H 1 noname 0.0645 41 H9 3.7732 7.2390 -0.2945 H 1 noname 0.0580 42 H10 4.2650 5.5578 0.4098 H 1 noname 0.0580 43 H11 3.8676 3.6366 -1.7494 H 1 noname 0.0580 44 H12 3.1721 4.6328 -3.1945 H 1 noname 0.0580 45 H13 2.1523 -4.4256 -1.9507 H 1 noname 0.0839 46 H14 -1.1755 -4.6323 2.3289 H 1 noname 0.0329 47 H15 -1.4144 -5.7090 0.7966 H 1 noname 0.0329 48 H16 0.0799 -6.2355 3.2210 H 1 noname 0.0234 49 H17 -0.2105 -7.2837 1.8120 H 1 noname 0.0234 50 H18 1.1644 -6.1533 1.8120 H 1 noname 0.0234 51 H19 -1.9974 0.0664 3.9080 H 1 noname 0.0853 52 H20 -2.6805 -4.2194 4.4828 H 1 noname 0.0637 53 H21 -4.2074 -3.7389 6.4341 H 1 noname 0.0656 54 H22 -4.3256 -1.1199 8.1614 H 1 noname 0.1257 55 H23 -5.7059 -1.1199 7.0866 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 22 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 20 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 30 53 1 57 32 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1