@MOLECULE DB07325 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 -0.7958 -2.2540 -1.1049 S 1 noname -0.1169 2 O1 -1.8585 -1.3559 -0.3027 O.2 1 noname -0.1982 3 O2 -0.2583 -1.4537 -2.3896 O.2 1 noname -0.1982 4 N1 0.5515 -2.6145 -0.0382 N.3 1 noname 0.0028 5 C1 -1.5526 -3.7706 -1.5791 C.2 1 noname 0.0168 6 C2 1.1851 -1.3696 0.4043 C.3 1 noname 0.0560 7 C3 -1.4881 -4.8801 -0.6874 C.2 1 noname 0.0101 8 C4 -2.2035 -3.8812 -2.8433 C.2 1 noname -0.0129 9 C5 2.3453 -1.6647 1.2479 C.2 1 noname 0.0184 10 C6 -2.0663 -6.1126 -1.1130 C.2 1 noname -0.0075 11 C7 -2.8334 -5.0891 -3.2506 C.2 1 noname -0.0384 12 N2 2.3163 -1.2336 2.5534 N.2 1 noname -0.2424 13 C8 3.4515 -2.3754 0.6937 C.2 1 noname -0.0313 14 N3 -1.9445 -7.1840 -0.3064 N.3 1 noname -0.0381 15 C9 -2.7573 -6.2035 -2.3633 C.2 1 noname -0.0311 16 C10 3.3526 -1.4686 3.4209 C.2 1 noname 0.0818 17 C11 4.5043 -2.6124 1.6055 C.2 1 noname 0.0119 18 C12 -0.9736 -8.0733 -0.4293 C.2 1 noname -0.0622 19 N4 4.4167 -2.1606 2.9042 N.2 1 noname -0.2470 20 N5 3.3262 -1.0483 4.6930 N.3 1 noname -0.0801 21 C13 5.6921 -3.3405 1.1691 C.3 1 noname 0.0346 22 C14 -0.7865 -9.1376 0.3567 C.2 1 noname 0.0649 23 C15 0.2729 -10.0572 0.1840 C.2 1 noname 0.1031 24 C16 -1.5394 -9.5029 1.5040 C.3 1 noname 0.0034 25 O3 0.6825 -10.6131 -0.8579 O.2 1 noname -0.2579 26 O4 0.7499 -10.1780 1.5333 O.3 1 noname -0.2072 27 C17 -0.4168 -10.0743 2.3654 C.3 1 noname 0.0610 28 H1 0.9382 -3.4841 0.2999 H 1 noname 0.1447 29 H2 1.5672 -0.8787 -0.4908 H 1 noname 0.0509 30 H3 0.4604 -0.8590 1.0385 H 1 noname 0.0509 31 H4 -1.0117 -4.7891 0.2887 H 1 noname 0.0656 32 H5 -2.2200 -3.0222 -3.5141 H 1 noname 0.0639 33 H6 -3.3541 -5.1582 -4.2056 H 1 noname 0.0623 34 H7 3.4892 -2.7104 -0.3429 H 1 noname 0.0661 35 H8 -2.6186 -7.3285 0.4317 H 1 noname 0.1336 36 H9 -3.2358 -7.1412 -2.6457 H 1 noname 0.0639 37 H10 -0.2692 -7.9161 -1.2461 H 1 noname 0.0757 38 H11 4.1907 -0.8899 5.1906 H 1 noname 0.1273 39 H12 2.4417 -0.8899 5.1542 H 1 noname 0.1273 40 H13 6.2497 -3.6822 2.0411 H 1 noname 0.0295 41 H14 5.3917 -4.2002 0.5701 H 1 noname 0.0295 42 H15 6.3219 -2.6826 0.5701 H 1 noname 0.0295 43 H16 -1.9246 -8.5891 1.9565 H 1 noname 0.0342 44 H17 -2.2256 -10.2989 1.2147 H 1 noname 0.0342 45 H18 -0.1758 -9.3449 3.1387 H 1 noname 0.0576 46 H19 -0.6852 -11.0938 2.6425 H 1 noname 0.0576 @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 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 1 14 10 15 2 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 17 19 1 23 18 22 2 24 22 23 1 25 22 24 1 26 23 25 2 27 23 26 1 28 24 27 1 29 26 27 1 30 4 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 18 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 24 43 1 46 24 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1