@MOLECULE DB01175 45 47 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5231 5.7212 -5.2190 F 1 noname -0.1655 2 C1 -0.5541 4.9506 -4.1713 C.2 1 noname 0.0236 3 C2 0.0604 3.7043 -4.2067 C.2 1 noname -0.0044 4 C3 -1.2018 5.3735 -3.0164 C.2 1 noname -0.0044 5 C4 0.0273 2.8810 -3.0872 C.2 1 noname -0.0304 6 C5 -1.2350 4.5502 -1.8970 C.2 1 noname -0.0304 7 C6 -0.6204 3.3040 -1.9324 C.2 1 noname -0.0417 8 C7 -0.6574 2.3851 -0.6831 C.3 1 noname 0.1190 9 O1 0.6907 2.1023 -0.2332 O.3 1 noname -0.3607 10 C8 -1.2300 1.0293 -0.8456 C.2 1 noname -0.0154 11 C9 -1.3444 3.1522 0.4669 C.3 1 noname -0.0141 12 C10 1.0645 0.7212 -0.4427 C.3 1 noname 0.0739 13 C11 -0.2203 0.0699 -0.6234 C.2 1 noname -0.0147 14 C12 -2.5798 0.6032 -1.0834 C.2 1 noname -0.0295 15 C13 -1.3936 2.2660 1.7131 C.3 1 noname -0.0370 16 C14 -0.4763 -1.3221 -0.5701 C.2 1 noname -0.0010 17 C15 -2.8735 -0.7932 -0.9800 C.2 1 noname -0.0121 18 C16 -2.0745 3.0263 2.8530 C.3 1 noname -0.0023 19 C17 -1.8400 -1.7415 -0.7110 C.2 1 noname -0.0015 20 N1 -2.1215 2.1795 4.0438 N.3 1 noname -0.3093 21 C18 -2.1378 -2.9931 -0.5930 C.1 1 noname 0.0602 22 C19 -2.7722 2.9060 5.1330 C.3 1 noname -0.0136 23 C20 -2.8785 0.9642 3.7481 C.3 1 noname -0.0136 24 N2 -2.4024 -4.1053 -0.4882 N.1 1 noname -0.1840 25 H1 0.5684 3.3727 -5.1123 H 1 noname 0.0653 26 H2 -1.6838 6.3508 -2.9886 H 1 noname 0.0653 27 H3 0.5092 1.9037 -3.1150 H 1 noname 0.0627 28 H4 -1.7429 4.8819 -0.9914 H 1 noname 0.0627 29 H5 -0.7030 3.9989 0.7114 H 1 noname 0.0303 30 H6 -2.3775 3.3209 0.1632 H 1 noname 0.0303 31 H7 1.6153 0.6569 -1.3811 H 1 noname 0.0618 32 H8 1.5112 0.3466 0.4782 H 1 noname 0.0618 33 H9 -3.3608 1.3206 -1.3356 H 1 noname 0.0627 34 H10 -2.0360 1.4191 1.4719 H 1 noname 0.0281 35 H11 -0.3614 2.0971 2.0201 H 1 noname 0.0281 36 H12 0.3357 -2.0352 -0.4278 H 1 noname 0.0640 37 H13 -3.8991 -1.1396 -1.1080 H 1 noname 0.0636 38 H14 -1.4371 3.8720 3.1110 H 1 noname 0.0430 39 H15 -3.1117 3.1941 2.5628 H 1 noname 0.0430 40 H16 -3.1958 2.1948 5.8421 H 1 noname 0.0394 41 H17 -2.0389 3.5325 5.6409 H 1 noname 0.0394 42 H18 -3.5670 3.5325 4.7281 H 1 noname 0.0394 43 H19 -3.1766 0.4857 4.6810 H 1 noname 0.0394 44 H20 -3.7671 1.2210 3.1714 H 1 noname 0.0394 45 H21 -2.2563 0.2799 3.1714 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 13 1 17 13 16 1 18 14 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 3 27 3 25 1 28 4 26 1 29 5 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1