@MOLECULE DB06933 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 3.5021 -1.1965 -7.4326 S 1 noname -0.1173 2 O1 3.6276 -2.6379 -8.0919 O.2 1 noname -0.1983 3 O2 4.9346 -0.5082 -7.3866 O.2 1 noname -0.1983 4 N1 2.4236 -0.2225 -8.3750 N.3 1 noname 0.0023 5 C1 2.8841 -1.3499 -5.8241 C.2 1 noname 0.0205 6 C2 2.6767 -0.4511 -9.7966 C.3 1 noname 0.0274 7 C3 2.4286 -0.1662 -5.1594 C.2 1 noname 0.0171 8 C4 2.8568 -2.6539 -5.2318 C.2 1 noname 0.0171 9 C5 1.7240 0.4093 -10.6291 C.3 1 noname -0.0461 10 C6 4.1228 -0.0738 -10.1243 C.3 1 noname -0.0461 11 C7 2.4483 -1.9281 -10.1243 C.3 1 noname -0.0461 12 C8 1.9253 -0.3203 -3.8284 C.2 1 noname -0.0217 13 C9 2.3452 -2.7571 -3.9023 C.2 1 noname -0.0217 14 C10 1.8688 -1.6116 -3.1542 C.2 1 noname -0.0097 15 C11 1.3448 -1.7828 -1.7886 C.2 1 noname -0.0260 16 C12 1.2851 -3.0371 -1.0953 C.2 1 noname 0.0069 17 C13 0.8150 -0.6779 -1.0820 C.2 1 noname -0.0137 18 N2 0.8035 -3.1566 0.1779 N.2 1 noname -0.2590 19 C14 0.2322 -0.7672 0.2073 C.2 1 noname -0.0032 20 C15 0.2994 -2.0671 0.8238 C.2 1 noname 0.0392 21 C16 -0.2852 0.3551 0.9266 C.2 1 noname -0.0095 22 C17 -0.0948 -2.2105 2.1799 C.2 1 noname -0.0281 23 N3 -0.0331 1.6428 0.5077 N.3 1 noname 0.0043 24 C18 -0.7691 0.1584 2.2573 C.2 1 noname -0.0470 25 C19 -0.6368 -1.1078 2.8850 C.2 1 noname -0.0488 26 C20 1.2022 2.2157 0.7157 C.2 1 noname 0.0258 27 N4 1.4376 3.4872 0.2270 N.2 1 noname -0.2593 28 C21 2.2518 1.5801 1.4615 C.2 1 noname -0.0282 29 C22 2.5981 4.2270 0.4168 C.2 1 noname -0.0070 30 C23 3.4486 2.2883 1.6876 C.2 1 noname -0.0447 31 C24 3.6306 3.6118 1.1775 C.2 1 noname -0.0540 32 H1 1.6994 0.4315 -8.1143 H 1 noname 0.1448 33 H2 2.4634 0.8089 -5.6452 H 1 noname 0.0639 34 H3 3.2112 -3.5323 -5.7711 H 1 noname 0.0639 35 H4 1.0828 0.9883 -9.9646 H 1 noname 0.0249 36 H5 2.3018 1.0867 -11.2579 H 1 noname 0.0249 37 H6 1.1088 -0.2343 -11.2579 H 1 noname 0.0249 38 H7 4.6792 0.0714 -9.1983 H 1 noname 0.0249 39 H8 4.5844 -0.8731 -10.7040 H 1 noname 0.0249 40 H9 4.1351 0.8492 -10.7040 H 1 noname 0.0249 41 H10 2.3604 -2.4963 -9.1983 H 1 noname 0.0249 42 H11 1.5313 -2.0340 -10.7040 H 1 noname 0.0249 43 H12 3.2904 -2.3061 -10.7040 H 1 noname 0.0249 44 H13 1.5741 0.5732 -3.3123 H 1 noname 0.0629 45 H14 2.3174 -3.7449 -3.4424 H 1 noname 0.0629 46 H15 1.6277 -3.9585 -1.5662 H 1 noname 0.0846 47 H16 0.8583 0.3009 -1.5595 H 1 noname 0.0637 48 H17 0.0192 -3.1713 2.6819 H 1 noname 0.0645 49 H18 -0.7592 2.1706 0.0448 H 1 noname 0.1357 50 H19 -1.2419 0.9791 2.7967 H 1 noname 0.0639 51 H20 -0.9549 -1.2346 3.9198 H 1 noname 0.0623 52 H21 2.1409 0.5688 1.8526 H 1 noname 0.0656 53 H22 2.6925 5.2277 -0.0049 H 1 noname 0.0839 54 H23 4.2406 1.8080 2.2622 H 1 noname 0.0624 55 H24 4.5576 4.1524 1.3688 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 12 14 2 14 13 14 1 15 14 15 1 16 15 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 18 20 1 21 19 21 2 22 19 20 1 23 20 22 2 24 21 23 1 25 21 24 1 26 22 25 1 27 23 26 1 28 24 25 2 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 4 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 16 46 1 50 17 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 28 52 1 56 29 53 1 57 30 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1