@MOLECULE 91617698 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.5701 -0.5071 0.8627 S.3 1 noname -0.1316 2 O1 -1.8213 1.2714 1.0003 O.2 1 noname -0.2863 3 O2 -2.1012 -2.1785 1.6938 O.3 1 noname -0.1817 4 O3 0.7297 1.7233 3.5292 O.2 1 noname -0.2854 5 O4 -0.3138 -3.5448 1.7970 O.2 1 noname -0.2450 6 O5 -3.6558 -2.5685 0.0180 O.3 1 noname -0.3579 7 N1 -0.0459 -0.4229 0.4079 N.3 1 noname -0.0431 8 N2 1.5316 2.2816 1.2916 N.3 1 noname -0.0399 9 N3 1.3238 4.6078 1.4488 N.3 1 noname -0.2846 10 C1 1.1846 0.2406 -0.0977 C.3 1 noname 0.0890 11 C2 0.6264 1.6300 0.2678 C.3 1 noname 0.1179 12 C3 0.1931 -1.1842 1.6995 C.3 1 noname 0.1184 13 C4 1.6238 -1.7542 1.7945 C.3 1 noname 0.0376 14 C5 -0.6828 0.8994 0.6427 C.2 1 noname 0.0605 15 C6 2.1627 3.5485 0.8815 C.3 1 noname 0.0744 16 C7 1.0029 2.5602 2.6418 C.2 1 noname 0.0624 17 C8 0.8575 4.0770 2.7347 C.3 1 noname 0.1087 18 C9 2.0777 -1.7520 3.2556 C.3 1 noname -0.0486 19 C10 1.6995 -3.1096 1.0887 C.3 1 noname -0.0486 20 C11 -0.7672 -2.3817 1.7331 C.2 1 noname 0.1579 21 C12 3.5681 3.6354 1.4799 C.3 1 noname -0.0329 22 C13 2.2577 3.6905 -0.6390 C.3 1 noname -0.0329 23 C14 1.7090 4.5827 3.8075 C.2 1 noname -0.0437 24 C15 1.8118 5.9515 4.0266 C.2 1 noname -0.0499 25 C16 2.4169 3.6954 4.6097 C.2 1 noname -0.0499 26 C17 -2.9506 -3.1516 1.1038 C.3 1 noname 0.1552 27 C18 2.6225 6.4329 5.0479 C.2 1 noname -0.0586 28 C19 3.2276 4.1768 5.6311 C.2 1 noname -0.0586 29 C20 3.3304 5.5456 5.8501 C.2 1 noname -0.0611 30 C21 -4.5052 -3.5417 -0.5719 C.3 1 noname 0.0385 31 H1 1.3305 0.1363 -1.1817 H 1 noname 0.0611 32 H2 0.4346 2.2523 -0.6204 H 1 noname 0.0595 33 H3 0.0220 -0.5852 2.6094 H 1 noname 0.0595 34 H4 -0.1630 4.3832 2.9650 H 1 noname 0.0614 35 H5 0.5218 4.7717 0.8369 H 1 noname 0.1251 36 H6 1.5115 -2.4981 3.8131 H 1 noname 0.0245 37 H7 1.9047 -0.7666 3.6883 H 1 noname 0.0245 38 H8 3.1402 -1.9896 3.3064 H 1 noname 0.0245 39 H9 1.1301 -3.8465 1.6551 H 1 noname 0.0245 40 H10 1.2822 -3.0207 0.0857 H 1 noname 0.0245 41 H11 2.7401 -3.4271 1.0224 H 1 noname 0.0245 42 H12 4.0349 4.5725 1.1765 H 1 noname 0.0263 43 H13 3.5029 3.5972 2.5673 H 1 noname 0.0263 44 H14 4.1677 2.7983 1.1223 H 1 noname 0.0263 45 H15 2.7303 4.6411 -0.8862 H 1 noname 0.0263 46 H16 1.2571 3.6591 -1.0701 H 1 noname 0.0263 47 H17 2.8536 2.8724 -1.0437 H 1 noname 0.0263 48 H18 1.2923 6.6026 3.4379 H 1 noname 0.0626 49 H19 2.3415 2.6909 4.4490 H 1 noname 0.0626 50 H20 -3.6616 -3.5119 1.8473 H 1 noname 0.0888 51 H21 -2.3502 -3.9859 0.7410 H 1 noname 0.0888 52 H22 2.6979 7.4373 5.2087 H 1 noname 0.0622 53 H23 3.7471 3.5257 6.2197 H 1 noname 0.0622 54 H24 3.9253 5.8989 6.5996 H 1 noname 0.0622 55 H25 -5.0466 -3.0941 -1.4054 H 1 noname 0.0530 56 H26 -5.2162 -3.9020 0.1716 H 1 noname 0.0530 57 H27 -3.9048 -4.3759 -0.9347 H 1 noname 0.0530 @BOND 1 1 10 1 2 1 13 1 3 2 14 2 4 3 20 1 5 3 26 1 6 4 16 2 7 5 20 2 8 6 26 1 9 6 30 1 10 7 10 1 11 7 12 1 12 7 14 1 13 11 8 1 14 8 15 1 15 8 16 1 16 9 15 1 17 9 17 1 18 9 35 1 19 10 11 1 20 10 31 1 21 11 14 1 22 11 32 1 23 12 13 1 24 12 20 1 25 12 33 1 26 13 18 1 27 13 19 1 28 15 21 1 29 15 22 1 30 16 17 1 31 17 23 1 32 17 34 1 33 18 36 1 34 18 37 1 35 18 38 1 36 19 39 1 37 19 40 1 38 19 41 1 39 21 42 1 40 21 43 1 41 21 44 1 42 22 45 1 43 22 46 1 44 22 47 1 45 23 24 2 46 23 25 1 47 24 27 1 48 24 48 1 49 25 28 2 50 25 49 1 51 26 50 1 52 26 51 1 53 27 29 2 54 27 52 1 55 28 29 1 56 28 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1