@MOLECULE DB01712 60 62 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0995 -1.5035 0.0065 S 1 noname -0.1141 2 O1 -2.5025 -1.4103 0.7786 O.2 1 noname -0.1970 3 O2 -0.1090 -2.4464 0.8464 O.2 1 noname -0.1970 4 N1 -1.3459 -2.1761 -1.5982 N.3 1 noname 0.0169 5 C1 -0.4165 0.1095 -0.2282 C.2 1 noname 0.0086 6 C2 -1.6670 -3.6322 -1.5213 C.3 1 noname 0.1102 7 C3 -2.2171 -1.2119 -2.3435 C.3 1 noname 0.0265 8 C4 1.0097 0.2424 -0.2957 C.2 1 noname 0.0107 9 C5 -1.2894 1.2382 -0.3957 C.2 1 noname 0.0107 10 C6 -0.4294 -4.3981 -1.4066 C.2 1 noname 0.0506 11 C7 -2.4956 -4.1681 -2.7083 C.3 1 noname 0.0188 12 C8 -3.7277 -1.4765 -2.2477 C.3 1 noname 0.0076 13 C9 1.5742 1.5366 -0.4931 C.2 1 noname -0.0419 14 C10 -0.7267 2.5326 -0.6098 C.2 1 noname -0.0419 15 O3 0.6238 -3.9649 -1.9220 O.2 1 noname -0.2893 16 N2 -0.4224 -5.5655 -0.7487 N.3 1 noname -0.0648 17 S2 -4.0345 -3.1705 -2.8859 S.3 1 noname -0.1583 18 C11 0.6969 2.6588 -0.6420 C.2 1 noname -0.0274 19 C12 0.7728 -6.3052 -0.6380 C.3 1 noname 0.1042 20 C13 1.2794 3.9837 -0.8342 C.3 1 noname 0.0025 21 C14 0.5078 -7.5870 0.1544 C.2 1 noname 0.1492 22 C15 1.7784 -5.5043 0.0542 C.3 1 noname -0.0024 23 O4 -0.3250 -8.4197 -0.2645 O.2 1 noname -0.2476 24 O5 1.1734 -7.8185 1.3059 O.3 1 noname -0.2022 25 C16 3.0161 -6.2703 0.1689 C.2 1 noname -0.0540 26 C17 0.9274 -9.0081 2.0412 C.3 1 noname 0.0536 27 C18 4.1238 -5.7112 0.7953 C.2 1 noname -0.0566 28 C19 3.0866 -7.5585 -0.3484 C.2 1 noname -0.0566 29 C20 1.8045 -9.0233 3.2948 C.3 1 noname -0.0409 30 C21 5.3021 -6.4404 0.9045 C.2 1 noname -0.0604 31 C22 4.2649 -8.2877 -0.2392 C.2 1 noname -0.0604 32 C23 5.3727 -7.7287 0.3873 C.2 1 noname -0.0616 33 H1 -2.2479 -3.7549 -0.6072 H 1 noname 0.0587 34 H2 -2.0498 -0.2494 -1.8600 H 1 noname 0.0454 35 H3 -1.9544 -1.3478 -3.3926 H 1 noname 0.0454 36 H4 1.6567 -0.6294 -0.1981 H 1 noname 0.0639 37 H5 -2.3716 1.1132 -0.3605 H 1 noname 0.0639 38 H6 -1.8484 -4.0012 -3.5693 H 1 noname 0.0402 39 H7 -2.7495 -5.1841 -2.4062 H 1 noname 0.0402 40 H8 -3.9384 -1.4371 -1.1790 H 1 noname 0.0394 41 H9 -4.1707 -0.7399 -2.9180 H 1 noname 0.0394 42 H10 2.6559 1.6655 -0.5294 H 1 noname 0.0625 43 H11 -1.3684 3.4032 -0.7453 H 1 noname 0.0625 44 H12 -1.2945 -5.8794 -0.3473 H 1 noname 0.1319 45 H13 1.1100 -6.4971 -1.6566 H 1 noname 0.0581 46 H14 1.4788 4.4373 0.1367 H 1 noname 0.0279 47 H15 2.2119 3.8933 -1.3913 H 1 noname 0.0279 48 H16 0.5824 4.6097 -1.3913 H 1 noname 0.0279 49 H17 1.9955 -4.6497 -0.5865 H 1 noname 0.0337 50 H18 1.4112 -5.3460 1.0682 H 1 noname 0.0337 51 H19 -0.1135 -8.9440 2.3582 H 1 noname 0.0570 52 H20 1.2506 -9.8227 1.3931 H 1 noname 0.0570 53 H21 4.0685 -4.7010 1.2009 H 1 noname 0.0625 54 H22 2.2179 -7.9969 -0.8396 H 1 noname 0.0625 55 H23 2.0069 -10.0545 3.5841 H 1 noname 0.0254 56 H24 2.7449 -8.5131 3.0864 H 1 noname 0.0254 57 H25 1.2865 -8.5131 4.1069 H 1 noname 0.0254 58 H26 6.1708 -6.0021 1.3958 H 1 noname 0.0622 59 H27 4.3203 -9.2980 -0.6448 H 1 noname 0.0622 60 H28 6.2967 -8.3005 0.4729 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 12 17 1 18 13 18 2 19 14 18 1 20 19 16 1 21 18 20 1 22 19 21 1 23 19 22 1 24 21 23 2 25 21 24 1 26 22 25 1 27 24 26 1 28 25 27 2 29 25 28 1 30 26 29 1 31 27 30 1 32 28 31 2 33 30 32 2 34 31 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 16 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 22 49 1 52 22 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 60 30 58 1 61 31 59 1 62 32 60 1 @SUBSTRUCTURE 1 noname 1