@MOLECULE 125401 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 7.4745 0.2673 0.4039 S 1 noname -0.0613 2 O1 8.4935 1.4735 0.5900 O.2 1 noname -0.1932 3 O2 8.0559 -1.0318 1.1127 O.2 1 noname -0.1932 4 N1 5.9521 0.6822 1.1180 N.3 1 noname 0.0110 5 C1 7.2449 -0.0588 -1.3514 C.3 1 noname 0.0604 6 C2 5.1885 1.5807 0.1841 C.3 1 noname 0.0290 7 C3 6.1564 1.0364 2.5585 C.3 1 noname 0.0290 8 C4 5.0024 3.0269 0.7047 C.3 1 noname 0.0128 9 C5 5.0221 1.9336 3.0820 C.3 1 noname 0.0128 10 N2 4.7678 3.1182 2.1795 N.3 1 noname -0.2963 11 C6 5.3979 4.3716 2.6673 C.3 1 noname 0.0251 12 C7 4.9086 4.7312 4.0081 C.2 1 noname -0.0270 13 C8 5.7856 4.7014 5.1071 C.2 1 noname 0.0179 14 C9 3.5487 5.0581 4.1724 C.2 1 noname 0.0037 15 N3 5.2657 4.9393 6.3430 N.2 1 noname -0.2426 16 C10 2.9947 5.2773 5.4500 C.2 1 noname 0.0159 17 C11 3.9248 5.1883 6.5277 C.2 1 noname 0.0642 18 C12 1.5864 5.4911 5.6366 C.2 1 noname 0.0828 19 N4 3.4420 5.1484 7.7941 N.3 1 noname 0.0415 20 N5 1.0433 5.6956 6.8834 N.2 1 noname -0.2170 21 N6 0.7384 5.5032 4.5541 N.2 1 noname -0.2384 22 C13 3.5080 4.0454 8.5850 C.2 1 noname 0.0426 23 C14 -0.2773 5.9725 7.0652 C.2 1 noname 0.0964 24 C15 -0.5847 5.7812 4.6998 C.2 1 noname 0.0687 25 N7 3.0389 4.0289 9.8330 N.2 1 noname -0.3452 26 C16 4.0434 2.7808 8.3181 C.2 1 noname 0.0197 27 N8 -1.0674 6.0274 5.9561 N.2 1 noname -0.2273 28 N9 -0.7812 6.1832 8.2888 N.3 1 noname -0.0771 29 C17 -1.4713 5.8163 3.5403 C.3 1 noname 0.0696 30 N10 3.2240 2.8698 10.3431 N.3 1 noname -0.0566 31 C18 3.8384 2.0577 9.4666 C.2 1 noname -0.0724 32 H1 7.2227 -1.1353 -1.5211 H 1 noname 0.0440 33 H2 6.3040 0.3807 -1.6826 H 1 noname 0.0440 34 H3 8.0689 0.3807 -1.9134 H 1 noname 0.0440 35 H4 5.8068 1.6545 -0.7105 H 1 noname 0.0458 36 H5 4.1905 1.1467 0.1225 H 1 noname 0.0458 37 H6 6.0955 0.0970 3.1081 H 1 noname 0.0458 38 H7 7.0701 1.6297 2.5930 H 1 noname 0.0458 39 H8 5.9488 3.5403 0.5349 H 1 noname 0.0444 40 H9 4.0878 3.4044 0.2473 H 1 noname 0.0444 41 H10 4.1126 1.3338 3.0496 H 1 noname 0.0444 42 H11 5.3675 2.3491 4.0286 H 1 noname 0.0444 43 H12 6.4618 4.1614 2.7779 H 1 noname 0.0481 44 H13 5.0660 5.1662 1.9991 H 1 noname 0.0481 45 H14 6.8512 4.4972 5.0026 H 1 noname 0.0843 46 H15 2.9116 5.1431 3.2921 H 1 noname 0.0635 47 H16 3.0114 5.9824 8.1671 H 1 noname 0.1373 48 H17 4.5218 2.4309 7.4034 H 1 noname 0.0670 49 H18 -0.1624 6.2625 9.0831 H 1 noname 0.1273 50 H19 -1.7799 6.2625 8.4169 H 1 noname 0.1273 51 H20 -1.7069 4.7977 3.2321 H 1 noname 0.0312 52 H21 -2.3914 6.3387 3.8021 H 1 noname 0.0312 53 H22 -0.9774 6.3387 2.7210 H 1 noname 0.0312 54 H23 2.9335 2.6350 11.2815 H 1 noname 0.1747 55 H24 4.1153 1.0196 9.6505 H 1 noname 0.0807 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 31 1 35 5 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 11 43 1 47 11 44 1 48 13 45 1 49 14 46 1 50 19 47 1 51 26 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1