@MOLECULE DB04570 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5134 -1.9768 1.8297 S.3 1 noname -0.0373 2 C1 -4.6267 -3.2448 2.3403 C.2 1 noname 0.0758 3 C2 -2.1295 -2.7652 0.9300 C.3 1 noname 0.0263 4 N1 -5.7892 -2.9724 2.9331 N.2 1 noname -0.1041 5 N2 -4.4730 -4.5725 2.2731 N.3 1 noname 0.0718 6 C3 -1.0537 -1.8308 0.8590 C.2 1 noname 0.0264 7 N3 -6.3025 -4.1186 3.2358 N.2 1 noname -0.0818 8 N4 -5.5226 -5.0714 2.8427 N.2 1 noname -0.1731 9 C4 -3.3948 -5.2790 1.7019 C.3 1 noname -0.0070 10 C5 -1.0586 -0.8607 -0.0841 C.2 1 noname 0.0439 11 C6 0.0713 -1.9166 1.8197 C.3 1 noname 0.0730 12 N5 0.0051 -0.0551 -0.1697 N.3 1 noname 0.0769 13 C7 -2.1181 -0.7089 -0.9232 C.2 1 noname 0.1033 14 O1 0.9766 -0.7548 1.8252 O.3 1 noname -0.3526 15 C8 0.2532 1.2594 -0.6027 C.2 1 noname 0.1069 16 C9 1.2387 -0.3336 0.4607 C.3 1 noname 0.1738 17 O2 -1.9427 -0.2596 -2.0764 O.2 1 noname -0.2526 18 O3 -3.3592 -1.0435 -0.5107 O.3 1 noname -0.2140 19 O4 -0.3640 2.1515 -1.2238 O.2 1 noname -0.2697 20 C10 1.6600 1.0852 0.0543 C.3 1 noname 0.2415 21 O5 2.6055 1.0252 -1.0045 O.3 1 noname -0.3517 22 N6 1.9499 2.0640 1.1239 N.3 1 noname -0.0464 23 C11 2.5480 2.2268 -1.7591 C.3 1 noname 0.0387 24 C12 3.2977 1.8757 1.7106 C.2 1 noname 0.0574 25 O6 4.1030 0.9859 1.3608 O.2 1 noname -0.2882 26 C13 3.5706 2.8995 2.7862 C.3 1 noname 0.1433 27 C14 4.9045 2.6815 3.3384 C.2 1 noname -0.0578 28 C15 2.5769 2.7670 3.8476 C.2 1 noname 0.1432 29 C16 5.8616 3.6865 3.2607 C.2 1 noname -0.0421 30 C17 5.2173 1.4690 3.9418 C.2 1 noname -0.0421 31 O7 1.8310 3.7297 4.1293 O.2 1 noname -0.2501 32 O8 2.4635 1.6046 4.5249 O.3 1 noname -0.2144 33 C18 7.1315 3.4789 3.7864 C.2 1 noname -0.0297 34 C19 6.4872 1.2614 4.4675 C.2 1 noname -0.0297 35 C20 7.4443 2.2664 4.3898 C.2 1 noname -0.0015 36 O9 8.6776 2.0648 4.9004 O.3 1 noname -0.2861 37 H1 -1.7013 -3.5812 1.5121 H 1 noname 0.0433 38 H2 -2.3842 -2.9189 -0.1186 H 1 noname 0.0433 39 H3 -2.7687 -5.6892 2.4944 H 1 noname 0.0455 40 H4 -3.7788 -6.0914 1.0850 H 1 noname 0.0455 41 H5 -2.8032 -4.6026 1.0850 H 1 noname 0.0455 42 H6 -0.3864 -1.9329 2.8088 H 1 noname 0.0616 43 H7 0.6797 -2.7575 1.4868 H 1 noname 0.0616 44 H8 1.9276 -1.1517 0.2505 H 1 noname 0.0839 45 H9 -3.3864 -1.0508 0.4489 H 1 noname 0.2217 46 H10 1.3014 2.7795 1.4199 H 1 noname 0.1346 47 H11 2.5073 3.0797 -1.0816 H 1 noname 0.0530 48 H12 3.4353 2.3040 -2.3874 H 1 noname 0.0530 49 H13 1.6574 2.2190 -2.3874 H 1 noname 0.0530 50 H14 3.5210 3.9135 2.3894 H 1 noname 0.0556 51 H15 5.6163 4.6373 2.7876 H 1 noname 0.0626 52 H16 4.4667 0.6809 4.0027 H 1 noname 0.0626 53 H17 2.4807 1.7810 5.4684 H 1 noname 0.2213 54 H18 7.8820 4.2670 3.7255 H 1 noname 0.0650 55 H19 6.7325 0.3106 4.9406 H 1 noname 0.0650 56 H20 8.6322 2.0723 5.8593 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 8 2 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 16 14 1 20 15 19 2 21 20 15 1 22 16 20 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 24 25 2 28 24 26 1 29 26 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 28 31 2 34 28 32 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 3 37 1 41 3 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 11 42 1 46 11 43 1 47 16 44 1 48 18 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 26 50 1 54 29 51 1 55 30 52 1 56 32 53 1 57 33 54 1 58 34 55 1 59 36 56 1 @SUBSTRUCTURE 1 noname 1