@MOLECULE DB02164 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 2.3166 -1.4380 -0.0188 S 1 noname -0.0361 2 O1 3.7321 -1.4381 -0.7579 O.2 1 noname -0.2516 3 O2 2.6020 -1.9030 1.4887 O.2 1 noname -0.2516 4 O3 1.4013 -2.6681 -0.7876 O.3 1 noname -0.2516 5 N1 1.2433 -0.0490 0.0276 N.2 1 noname 0.1600 6 C1 1.5416 1.1207 -0.6735 C.2 1 noname 0.1643 7 C2 0.0289 -0.1850 0.7306 C.2 1 noname 0.0296 8 C3 2.6855 1.4080 -1.5060 C.2 1 noname 0.1224 9 C4 0.5727 2.1854 -0.6062 C.2 1 noname 0.1144 10 C5 -0.9133 0.9133 0.8240 C.2 1 noname 0.0305 11 C6 -0.3509 -1.4306 1.3341 C.2 1 noname 0.0203 12 O4 3.7230 0.6425 -1.9227 O.3 1 noname -0.2338 13 N2 2.8667 2.5929 -2.1160 N.2 1 noname -0.0746 14 N3 0.8019 3.3136 -1.3454 N.2 1 noname -0.1010 15 N4 -0.5541 2.0998 0.1975 N.3 1 noname 0.1049 16 C7 -2.1808 0.7417 1.4997 C.2 1 noname -0.0252 17 C8 -1.5981 -1.5973 1.9538 C.2 1 noname -0.0329 18 C9 1.9265 3.5395 -2.0413 C.2 1 noname 0.1878 19 C10 -1.3860 3.3024 0.3760 C.3 1 noname 0.0042 20 C11 -2.5206 -0.5111 2.0362 C.2 1 noname -0.0269 21 C12 -1.7856 -2.9728 2.4312 C.3 1 noname 0.0016 22 O5 2.1122 4.6470 -2.5788 O.2 1 noname -0.2160 23 C13 -0.9721 4.2445 1.5393 C.3 1 noname 0.0867 24 C14 -3.8745 -0.5669 2.6140 C.3 1 noname 0.0043 25 O6 -1.8686 5.3516 1.6717 O.3 1 noname -0.3898 26 C15 0.4598 4.7874 1.3357 C.3 1 noname 0.1084 27 O7 0.9204 5.3991 2.5329 O.3 1 noname -0.3875 28 C16 0.6853 5.8161 0.2007 C.3 1 noname 0.1068 29 O8 -0.2004 5.7555 -0.9209 O.3 1 noname -0.3878 30 C17 2.1328 5.7282 -0.2871 C.3 1 noname 0.0911 31 O9 3.0134 6.0115 0.7903 O.3 1 noname -0.1525 32 P1 4.4703 5.9231 0.2992 P 1 noname 0.0149 33 O10 5.3633 6.2104 1.3918 O.2 1 noname -0.1967 34 O11 4.7480 4.5042 -0.2312 O.3 1 noname -0.1645 35 O12 4.6945 6.9462 -0.8297 O.3 1 noname -0.1645 36 H1 0.3321 -2.2800 1.3212 H 1 noname 0.0691 37 H2 4.1920 0.2965 -1.1599 H 1 noname 0.2201 38 H3 -2.8872 1.5650 1.6057 H 1 noname 0.0634 39 H4 -1.2438 3.8680 -0.5448 H 1 noname 0.0344 40 H5 -2.3720 2.9132 0.6298 H 1 noname 0.0344 41 H6 -1.7868 -2.9821 3.5212 H 1 noname 0.0280 42 H7 -2.7364 -3.3587 2.0635 H 1 noname 0.0280 43 H8 -0.9727 -3.5990 2.0635 H 1 noname 0.0280 44 H9 -1.0648 3.7041 2.4814 H 1 noname 0.0632 45 H10 -3.8057 -0.5641 3.7019 H 1 noname 0.0280 46 H11 -4.4465 0.3003 2.2839 H 1 noname 0.0280 47 H12 -4.3732 -1.4782 2.2839 H 1 noname 0.0280 48 H13 -2.0164 5.5342 2.6026 H 1 noname 0.2105 49 H14 1.0606 3.9036 1.1216 H 1 noname 0.0656 50 H15 1.1640 4.7198 3.1661 H 1 noname 0.2106 51 H16 0.4060 6.7933 0.5946 H 1 noname 0.0653 52 H17 -0.3748 4.8377 -1.1417 H 1 noname 0.2106 53 H18 2.3340 4.6930 -0.5626 H 1 noname 0.0605 54 H19 2.2938 6.5262 -1.0119 H 1 noname 0.0605 55 H20 4.8656 3.9034 0.5083 H 1 noname 0.2283 56 H21 4.8583 6.4823 -1.6541 H 1 noname 0.2283 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 2 13 9 14 2 14 9 15 1 15 10 16 1 16 10 15 1 17 11 17 2 18 13 18 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 1 23 17 20 1 24 18 22 2 25 19 23 1 26 20 24 1 27 23 25 1 28 23 26 1 29 26 27 1 30 26 28 1 31 28 29 1 32 28 30 1 33 30 31 1 34 31 32 1 35 32 33 2 36 32 34 1 37 32 35 1 38 11 36 1 39 12 37 1 40 16 38 1 41 19 39 1 42 19 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 26 49 1 52 27 50 1 53 28 51 1 54 29 52 1 55 30 53 1 56 30 54 1 57 34 55 1 58 35 56 1 @SUBSTRUCTURE 1 noname 1