@MOLECULE 112500389 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.0415 1.3647 2.0728 O.3 1 noname -0.3895 2 O2 -0.5292 0.1998 -9.2860 O.3 1 noname -0.2122 3 N1 -0.9556 0.9987 -8.4028 N.2 1 noname -0.2156 4 C1 0.2319 0.7016 -0.3337 C.3 1 noname -0.0300 5 C2 -0.1948 0.9944 -1.8260 C.3 1 noname -0.0345 6 C3 1.7989 0.7465 -0.1305 C.3 1 noname -0.0008 7 C4 0.3959 -0.0863 -2.8431 C.3 1 noname -0.0325 8 C5 0.2562 0.4097 -4.3712 C.3 1 noname -0.0259 9 C6 1.9473 0.6672 1.4617 C.3 1 noname 0.0677 10 C7 2.4040 -0.4125 -0.9916 C.3 1 noname -0.0445 11 C8 1.8148 -0.6587 -2.4248 C.3 1 noname -0.0490 12 C9 -1.2166 1.0435 -4.6177 C.3 1 noname -0.0304 13 C10 -0.3128 1.5827 0.8159 C.3 1 noname -0.0468 14 C11 -1.6928 1.2888 -2.1338 C.3 1 noname -0.0496 15 C12 0.6454 1.3125 1.9968 C.3 1 noname -0.0236 16 C13 -1.7684 2.0123 -3.5217 C.3 1 noname -0.0492 17 C14 0.5262 -0.7309 -5.4452 C.3 1 noname -0.0420 18 C15 2.5511 2.0349 -0.6443 C.3 1 noname -0.0566 19 C16 1.3991 1.4435 -4.6972 C.3 1 noname -0.0591 20 C17 -1.4538 1.6348 -6.0506 C.3 1 noname -0.0087 21 C18 2.0446 -0.7257 2.1277 C.3 1 noname -0.0355 22 C19 -0.3813 -0.7220 -6.7284 C.3 1 noname -0.0115 23 C20 -0.9302 0.6624 -7.1732 C.2 1 noname 0.0596 24 H1 -0.1430 -0.3090 -0.1190 H 1 noname 0.0312 25 H2 0.2948 1.9396 -2.0497 H 1 noname 0.0309 26 H3 -0.2640 -0.9505 -2.7732 H 1 noname 0.0311 27 H4 2.3748 -1.3415 -0.4223 H 1 noname 0.0273 28 H5 3.4734 -0.2293 -1.0959 H 1 noname 0.0273 29 H6 1.8609 -1.7223 -2.6588 H 1 noname 0.0270 30 H7 2.5039 -0.1197 -3.0750 H 1 noname 0.0270 31 H8 -1.9798 0.2261 -4.6090 H 1 noname 0.0312 32 H9 -1.3177 1.2538 1.0809 H 1 noname 0.0271 33 H10 -0.2441 2.6320 0.5291 H 1 noname 0.0271 34 H11 -2.2449 0.3502 -2.1828 H 1 noname 0.0270 35 H12 -2.0934 1.9630 -1.3768 H 1 noname 0.0270 36 H13 0.1680 0.6345 2.7043 H 1 noname 0.0296 37 H14 0.8482 2.2658 2.4848 H 1 noname 0.0296 38 H15 -2.8057 2.2612 -3.7457 H 1 noname 0.0270 39 H16 -1.1719 2.9225 -3.4593 H 1 noname 0.0270 40 H17 0.4637 -1.7063 -4.9628 H 1 noname 0.0276 41 H18 1.5617 -0.5934 -5.7564 H 1 noname 0.0276 42 H19 3.6181 1.9369 -0.4439 H 1 noname 0.0237 43 H20 2.1634 2.9125 -0.1270 H 1 noname 0.0237 44 H21 2.3915 2.1454 -1.7169 H 1 noname 0.0237 45 H22 1.3031 1.7775 -5.7303 H 1 noname 0.0236 46 H23 1.3153 2.3005 -4.0289 H 1 noname 0.0236 47 H24 2.3699 0.9678 -4.5579 H 1 noname 0.0236 48 H25 -2.5183 1.8182 -6.1963 H 1 noname 0.0332 49 H26 -0.9441 2.5883 -6.1887 H 1 noname 0.0332 50 H27 1.2525 -1.3683 1.7433 H 1 noname 0.0260 51 H28 1.9355 -0.6207 3.2071 H 1 noname 0.0260 52 H29 3.0142 -1.1695 1.9020 H 1 noname 0.0260 53 H30 -1.2115 -1.4149 -6.5912 H 1 noname 0.0329 54 H31 0.1443 -1.1794 -7.5666 H 1 noname 0.0329 55 H32 3.8877 1.0172 1.7212 H 1 noname 0.2108 56 H33 -0.6202 0.6118 -10.1705 H 1 noname 0.2481 @BOND 1 9 1 1 2 1 55 1 3 2 3 1 4 2 56 1 5 3 23 2 6 4 5 1 7 4 6 1 8 4 13 1 9 4 24 1 10 5 7 1 11 5 14 1 12 5 25 1 13 6 9 1 14 6 10 1 15 6 18 1 16 7 8 1 17 7 11 1 18 7 26 1 19 8 12 1 20 8 17 1 21 8 19 1 22 9 15 1 23 9 21 1 24 10 11 1 25 10 27 1 26 10 28 1 27 11 29 1 28 11 30 1 29 12 16 1 30 12 20 1 31 12 31 1 32 13 15 1 33 13 32 1 34 13 33 1 35 14 16 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 17 22 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 23 1 52 20 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 21 52 1 57 22 23 1 58 22 53 1 59 22 54 1 @SUBSTRUCTURE 1 noname 1