@MOLECULE DB04125 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 4.1018 1.8584 -0.3164 S 1 noname -0.1152 2 O1 4.5182 1.6284 1.2215 O.2 1 noname -0.1979 3 O2 5.4016 2.2848 -1.1778 O.2 1 noname -0.1979 4 N1 2.9763 3.1959 -0.5041 N.3 1 noname 0.0070 5 C1 3.4608 0.3520 -0.9754 C.2 1 noname 0.0246 6 C2 3.4400 4.4089 0.2061 C.3 1 noname 0.1023 7 C3 4.3917 -0.4381 -1.6805 C.2 1 noname 0.0259 8 C4 2.0925 -0.0457 -0.8158 C.2 1 noname 0.0174 9 C5 2.1973 5.2799 0.2514 C.2 1 noname 0.0521 10 C6 4.5537 5.2112 -0.4886 C.3 1 noname -0.0025 11 C7 3.9455 -1.6490 -2.2534 C.2 1 noname -0.0183 12 C8 1.6178 -1.2586 -1.3785 C.2 1 noname -0.0223 13 O3 2.0091 6.1474 -0.6286 O.2 1 noname -0.2887 14 N2 1.2130 5.1020 1.3334 N.3 1 noname -0.0623 15 C9 4.9008 6.3702 0.3285 C.2 1 noname -0.0448 16 C10 2.5566 -2.0547 -2.0940 C.2 1 noname -0.0157 17 C11 4.8863 -2.4381 -2.9678 C.2 1 noname -0.0446 18 C12 0.0079 5.8066 0.7915 C.3 1 noname 0.0191 19 C13 1.0318 3.7445 1.9949 C.3 1 noname 0.0191 20 C14 5.8892 7.2499 -0.0972 C.2 1 noname -0.0317 21 C15 4.2427 6.5940 1.5323 C.2 1 noname -0.0522 22 C16 2.1170 -3.2902 -2.6609 C.2 1 noname -0.0423 23 C17 4.4222 -3.6624 -3.5231 C.2 1 noname -0.0567 24 C18 -1.3900 5.1078 0.8555 C.3 1 noname 0.0191 25 C19 -0.3845 3.5106 2.5945 C.3 1 noname 0.0191 26 C20 6.2195 8.3534 0.6807 C.2 1 noname -0.0243 27 C21 4.5731 7.6975 2.3103 C.2 1 noname -0.0512 28 C22 3.0649 -4.0813 -3.3709 C.2 1 noname -0.0565 29 N3 -1.4236 3.7899 1.5538 N.3 1 noname -0.0694 30 C23 7.1866 9.2142 0.2642 C.2 1 noname -0.0766 31 C24 5.5615 8.5772 1.8845 C.2 1 noname -0.0366 32 C25 -2.3605 2.8791 1.2570 C.2 1 noname 0.0410 33 N4 7.4897 10.2263 0.9778 N.2 1 noname -0.2746 34 N5 7.8067 9.0033 -0.8703 N.3 1 noname -0.1374 35 O4 -2.3741 1.7797 1.8518 O.2 1 noname -0.2963 36 C26 -3.3654 3.1706 0.2388 C.3 1 noname 0.0097 37 H1 2.0990 3.2646 -0.9998 H 1 noname 0.1451 38 H2 3.8560 4.0859 1.1604 H 1 noname 0.0579 39 H3 5.4297 -0.1208 -1.7801 H 1 noname 0.0645 40 H4 1.4012 0.5851 -0.2570 H 1 noname 0.0639 41 H5 5.4461 4.5858 -0.5129 H 1 noname 0.0337 42 H6 4.1438 5.6121 -1.4156 H 1 noname 0.0337 43 H7 0.5779 -1.5653 -1.2660 H 1 noname 0.0629 44 H8 5.9215 -2.1174 -3.0851 H 1 noname 0.0629 45 H9 -0.0786 6.6899 1.4243 H 1 noname 0.0449 46 H10 0.2308 5.9162 -0.2698 H 1 noname 0.0449 47 H11 1.1463 3.0157 1.1926 H 1 noname 0.0449 48 H12 1.7230 3.7404 2.8377 H 1 noname 0.0449 49 H13 6.4052 7.0745 -1.0412 H 1 noname 0.0632 50 H14 3.4677 5.9042 1.8662 H 1 noname 0.0625 51 H15 1.0839 -3.6210 -2.5543 H 1 noname 0.0629 52 H16 5.1198 -4.2916 -4.0758 H 1 noname 0.0622 53 H17 -2.0283 5.7525 1.4596 H 1 noname 0.0449 54 H18 -1.6657 4.8777 -0.1737 H 1 noname 0.0449 55 H19 -0.4686 2.4491 2.8276 H 1 noname 0.0449 56 H20 -0.5340 4.2540 3.3774 H 1 noname 0.0449 57 H21 4.0571 7.8730 3.2542 H 1 noname 0.0622 58 H22 2.7448 -5.0275 -3.8071 H 1 noname 0.0622 59 H23 5.8206 9.4425 2.4946 H 1 noname 0.0630 60 H24 7.4168 9.9830 1.9553 H 1 noname 0.1888 61 H25 7.2783 8.9220 -1.7272 H 1 noname 0.1257 62 H26 8.8133 8.9220 -0.8881 H 1 noname 0.1257 63 H27 -4.3038 3.4429 0.7219 H 1 noname 0.0324 64 H28 -3.0233 3.9981 -0.3828 H 1 noname 0.0324 65 H29 -3.5193 2.2886 -0.3828 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 11 17 2 17 12 16 1 18 14 18 1 19 14 19 1 20 15 20 2 21 15 21 1 22 16 22 2 23 17 23 1 24 18 24 1 25 19 25 1 26 20 26 1 27 21 27 2 28 22 28 1 29 23 28 2 30 24 29 1 31 25 29 1 32 26 30 1 33 26 31 2 34 27 31 1 35 29 32 1 36 30 33 2 37 30 34 1 38 32 35 2 39 32 36 1 40 4 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 10 41 1 45 10 42 1 46 12 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 27 57 1 61 28 58 1 62 31 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1