@MOLECULE DB04488 60 61 1 SMALL USER_CHARGES @ATOM 1 S1 2.0935 -0.2953 1.6901 S.3 1 noname -0.1404 2 C1 1.4001 0.7482 0.3177 C.3 1 noname 0.0842 3 C2 1.7417 -2.0645 1.3077 C.3 1 noname 0.0020 4 N1 0.2022 0.1739 -0.3809 N.3 1 noname -0.0462 5 C3 0.5996 2.0202 0.6507 C.3 1 noname 0.1380 6 C4 0.7678 -2.3082 0.1199 C.3 1 noname 0.0176 7 C5 -0.6429 1.2248 0.2384 C.2 1 noname 0.0573 8 C6 -0.3114 -1.1993 -0.0564 C.3 1 noname 0.1097 9 N2 0.6227 2.5214 2.0280 N.2 1 noname -0.4875 10 C7 0.0817 -3.6647 0.2931 C.3 1 noname 0.0620 11 O1 -1.8744 1.3933 0.3706 O.2 1 noname -0.2884 12 C8 -1.1452 -1.1369 1.1405 C.2 1 noname 0.1443 13 C9 1.0658 3.6915 2.2733 C.2 1 noname -0.1405 14 O2 1.0624 -4.6913 0.3194 O.3 1 noname -0.2077 15 O3 -2.3438 -1.4872 1.0862 O.2 1 noname -0.2492 16 O4 -0.6215 -0.7008 2.3059 O.3 1 noname -0.2137 17 O5 1.5037 4.4516 1.2869 O.3 1 noname -0.5030 18 C10 1.0883 4.1805 3.6169 C.3 1 noname -0.0146 19 C11 0.6870 -5.9799 0.4646 C.2 1 noname 0.1384 20 C12 2.4231 3.8160 4.2699 C.3 1 noname -0.0535 21 O6 1.5503 -6.8836 0.4877 O.2 1 noname -0.2554 22 C13 -0.7273 -6.3180 0.5945 C.3 1 noname 0.0220 23 C14 2.4472 4.3392 5.7075 C.3 1 noname -0.0510 24 C15 3.7820 3.9748 6.3605 C.3 1 noname -0.0209 25 C16 3.8060 4.4979 7.7981 C.3 1 noname 0.1379 26 N3 5.0056 4.1704 8.3850 N.2 1 noname -0.2169 27 C17 2.7132 3.8935 8.5543 C.2 1 noname 0.1478 28 C18 5.7757 5.0898 8.8176 C.2 1 noname 0.0286 29 O7 1.8347 4.6178 9.0703 O.2 1 noname -0.2468 30 O8 2.6514 2.5524 8.6963 O.3 1 noname -0.2118 31 O9 5.4214 6.3562 8.7021 O.3 1 noname -0.2612 32 C19 7.0232 4.7492 9.4280 C.3 1 noname 0.0577 33 N4 8.1176 5.3545 8.6707 N.3 1 noname -0.3235 34 H1 2.2447 0.9720 -0.3340 H 1 noname 0.0603 35 H2 2.6581 -2.5344 0.9507 H 1 noname 0.0385 36 H3 1.1950 -2.5013 2.1435 H 1 noname 0.0385 37 H4 0.8621 3.0012 0.2547 H 1 noname 0.0530 38 H5 1.3734 -2.3052 -0.7864 H 1 noname 0.0356 39 H6 -0.9311 -1.4661 -0.9126 H 1 noname 0.0585 40 H7 -0.3855 -3.6836 1.2777 H 1 noname 0.0577 41 H8 -0.5165 -3.8567 -0.5977 H 1 noname 0.0577 42 H9 -0.3775 -1.4540 2.8488 H 1 noname 0.2213 43 H10 1.0405 5.2663 3.5344 H 1 noname 0.0253 44 H11 0.3001 3.6384 4.1393 H 1 noname 0.0253 45 H12 2.4572 2.7282 4.3303 H 1 noname 0.0263 46 H13 3.1976 4.3562 3.7255 H 1 noname 0.0263 47 H14 -0.9903 -6.3809 1.6505 H 1 noname 0.0336 48 H15 -1.3307 -5.5472 0.1151 H 1 noname 0.0336 49 H16 -0.9169 -7.2784 0.1151 H 1 noname 0.0336 50 H17 2.4131 5.4270 5.6471 H 1 noname 0.0267 51 H18 1.6727 3.7990 6.2519 H 1 noname 0.0267 52 H19 3.8161 2.8870 6.4210 H 1 noname 0.0294 53 H20 4.5565 4.5149 5.8161 H 1 noname 0.0294 54 H21 3.7444 5.5839 7.8686 H 1 noname 0.0661 55 H22 2.6411 2.3296 9.6301 H 1 noname 0.2213 56 H23 5.3142 6.7394 9.5758 H 1 noname 0.2196 57 H24 7.0198 5.2128 10.4145 H 1 noname 0.0514 58 H25 7.1266 3.6682 9.3342 H 1 noname 0.0514 59 H26 8.9190 4.7981 8.4092 H 1 noname 0.1188 60 H27 8.0723 6.3290 8.4092 H 1 noname 0.1188 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 1 10 6 10 1 11 6 8 1 12 7 11 2 13 8 12 1 14 9 13 2 15 10 14 1 16 12 15 2 17 12 16 1 18 13 17 1 19 13 18 1 20 14 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 27 30 1 32 28 31 1 33 28 32 1 34 32 33 1 35 2 34 1 36 3 35 1 37 3 36 1 38 5 37 1 39 6 38 1 40 8 39 1 41 10 40 1 42 10 41 1 43 16 42 1 44 18 43 1 45 18 44 1 46 20 45 1 47 20 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 30 55 1 57 31 56 1 58 32 57 1 59 32 58 1 60 33 59 1 61 33 60 1 @SUBSTRUCTURE 1 noname 1