@MOLECULE DB04238 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 4.1425 1.8594 -0.3481 S 1 noname -0.1152 2 O1 4.4995 1.7255 1.2178 O.2 1 noname -0.1979 3 O2 5.4328 2.2505 -1.2178 O.2 1 noname -0.1979 4 N1 3.0325 3.1883 -0.5833 N.3 1 noname 0.0070 5 C1 3.3760 0.3970 -0.9481 C.2 1 noname 0.0246 6 C2 3.3949 4.3991 0.1668 C.3 1 noname 0.1024 7 C3 4.2550 -0.4324 -1.6794 C.2 1 noname 0.0259 8 C4 2.0017 0.0759 -0.7269 C.2 1 noname 0.0174 9 C5 2.1896 5.2532 -0.0077 C.2 1 noname 0.0550 10 C6 4.7132 5.1329 -0.2263 C.3 1 noname -0.0025 11 C7 3.7331 -1.6211 -2.1929 C.2 1 noname -0.0183 12 C8 1.4512 -1.1259 -1.2395 C.2 1 noname -0.0223 13 O3 2.0471 5.7154 -1.1665 O.2 1 noname -0.2879 14 N2 1.2396 5.4204 1.0015 N.3 1 noname -0.0549 15 C9 5.1159 6.4535 0.3431 C.2 1 noname -0.0448 16 C10 2.3378 -1.9769 -1.9720 C.2 1 noname -0.0157 17 C11 4.6270 -2.4548 -2.9252 C.2 1 noname -0.0446 18 C12 -0.0144 6.1442 0.8382 C.3 1 noname 0.1028 19 C13 1.3535 4.7296 2.2891 C.3 1 noname 0.0067 20 C14 6.0993 7.2161 -0.3735 C.2 1 noname -0.0317 21 C15 4.5516 6.9796 1.5600 C.2 1 noname -0.0522 22 C16 1.8386 -3.1995 -2.4914 C.2 1 noname -0.0423 23 C17 4.0978 -3.6663 -3.4336 C.2 1 noname -0.0567 24 C18 -0.1910 7.1458 -0.1696 C.2 1 noname 0.1441 25 C19 -1.2128 5.1541 0.7651 C.3 1 noname -0.0274 26 C20 0.1393 3.7737 2.5670 C.3 1 noname -0.0398 27 C21 6.4849 8.5252 0.1013 C.2 1 noname -0.0243 28 C22 4.9066 8.2700 2.0537 C.2 1 noname -0.0512 29 C23 2.7355 -4.0362 -3.2232 C.2 1 noname -0.0565 30 O4 0.5036 8.1458 -0.2971 O.2 1 noname -0.2493 31 O5 -1.2022 6.9742 -1.0474 O.3 1 noname -0.2138 32 C24 -0.9304 3.7713 1.4314 C.3 1 noname -0.0500 33 C25 7.4136 9.2650 -0.5618 C.2 1 noname -0.0766 34 C26 5.8572 9.0227 1.2963 C.2 1 noname -0.0366 35 N3 7.7399 10.4180 -0.1261 N.2 1 noname -0.2746 36 N4 7.9731 8.7930 -1.6483 N.3 1 noname -0.1374 37 H1 2.1950 3.2556 -1.1438 H 1 noname 0.1451 38 H2 3.5901 4.1041 1.1978 H 1 noname 0.0579 39 H3 5.2990 -0.1646 -1.8417 H 1 noname 0.0645 40 H4 1.3656 0.7560 -0.1604 H 1 noname 0.0639 41 H5 5.5109 4.4721 0.1131 H 1 noname 0.0337 42 H6 4.6027 5.3532 -1.2881 H 1 noname 0.0337 43 H7 0.4038 -1.3816 -1.0793 H 1 noname 0.0629 44 H8 5.6686 -2.1784 -3.0890 H 1 noname 0.0629 45 H9 0.0986 6.8088 1.6947 H 1 noname 0.0580 46 H10 2.2432 4.1071 2.1941 H 1 noname 0.0436 47 H11 1.3208 5.5233 3.0355 H 1 noname 0.0436 48 H12 6.5515 6.8027 -1.2750 H 1 noname 0.0632 49 H13 3.8344 6.3834 2.1242 H 1 noname 0.0625 50 H14 0.7991 -3.4868 -2.3333 H 1 noname 0.0629 51 H15 4.7533 -4.3284 -3.9991 H 1 noname 0.0622 52 H16 -2.0105 5.6104 1.3511 H 1 noname 0.0288 53 H17 -1.3639 4.9494 -0.2948 H 1 noname 0.0288 54 H18 0.5505 2.7645 2.5880 H 1 noname 0.0280 55 H19 -0.3640 4.1756 3.4464 H 1 noname 0.0280 56 H20 4.4698 8.6643 2.9712 H 1 noname 0.0622 57 H21 2.3717 -4.9794 -3.6308 H 1 noname 0.0622 58 H22 -2.0221 6.8350 -0.5679 H 1 noname 0.2213 59 H23 -1.8650 3.4855 1.9140 H 1 noname 0.0268 60 H24 -0.5125 3.1481 0.6407 H 1 noname 0.0268 61 H25 6.1153 10.0223 1.6462 H 1 noname 0.0630 62 H26 7.7374 10.4092 0.8839 H 1 noname 0.1888 63 H27 7.4111 8.6110 -2.4675 H 1 noname 0.1257 64 H28 8.9664 8.6110 -1.6666 H 1 noname 0.1257 @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 18 25 1 26 19 26 1 27 20 27 1 28 21 28 2 29 22 29 1 30 23 29 2 31 24 30 2 32 24 31 1 33 25 32 1 34 26 32 1 35 27 33 1 36 27 34 2 37 28 34 1 38 33 35 2 39 33 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 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 29 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 34 61 1 65 35 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1