@MOLECULE 50315907 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 5.5921 6.0846 -1.7576 S 1 noname -0.0613 2 O1 5.6134 6.1283 -0.1683 O.2 1 noname -0.1932 3 O2 4.6772 7.2628 -2.3079 O.2 1 noname -0.1932 4 N1 4.9534 4.5634 -2.2847 N.3 1 noname 0.0110 5 C1 7.2672 6.2821 -2.3858 C.3 1 noname 0.0604 6 C2 5.9122 3.4656 -1.9231 C.3 1 noname 0.0290 7 C3 3.5284 4.4524 -1.8685 C.3 1 noname 0.0290 8 C4 5.4871 2.5897 -0.7024 C.3 1 noname 0.0128 9 C5 3.0873 2.9904 -1.6570 C.3 1 noname 0.0128 10 N2 4.0281 2.2447 -0.7425 N.3 1 noname -0.2955 11 C6 3.4878 2.1368 0.6181 C.3 1 noname 0.0333 12 C7 2.1638 1.4962 0.6131 C.2 1 noname 0.0325 13 S2 1.8408 -0.1205 0.0117 S.3 1 noname -0.2208 14 C8 0.9459 2.1486 0.8390 C.2 1 noname 0.0418 15 C9 0.1081 0.0169 0.1296 C.2 1 noname 0.0046 16 C10 -0.1606 1.3250 0.5836 C.2 1 noname 0.0867 17 C11 0.8393 3.5329 1.2904 C.3 1 noname 0.0207 18 C12 -0.9523 -0.8927 -0.0586 C.2 1 noname 0.0737 19 N3 -1.4341 1.7009 0.8004 N.2 1 noname -0.2364 20 N4 -2.1979 -0.4209 0.1860 N.2 1 noname -0.2276 21 N5 -0.8262 -2.2057 -0.3741 N.3 1 noname -0.0828 22 C13 -2.4810 0.8443 0.6128 C.2 1 noname 0.0803 23 C14 -0.7118 -2.6211 -1.7565 C.3 1 noname 0.0282 24 C15 -1.0052 -3.1471 0.7055 C.3 1 noname 0.0282 25 C16 -3.8164 1.2430 0.8732 C.2 1 noname 0.0076 26 C17 -1.5657 -3.8954 -2.0643 C.3 1 noname 0.0599 27 C18 -2.2437 -4.0385 0.3866 C.3 1 noname 0.0599 28 C19 -4.9304 0.3717 0.6800 C.2 1 noname 0.0471 29 C20 -4.1358 2.5479 1.3466 C.2 1 noname 0.0471 30 O3 -2.5445 -4.2378 -1.0330 O.3 1 noname -0.3786 31 N6 -6.2095 0.7867 0.9333 N.2 1 noname -0.2252 32 N7 -5.4286 2.9240 1.5881 N.2 1 noname -0.2252 33 C21 -6.4650 2.0540 1.3837 C.2 1 noname 0.0970 34 N8 -7.7253 2.4412 1.6235 N.3 1 noname -0.0784 35 H1 7.9616 6.3640 -1.5496 H 1 noname 0.0440 36 H2 7.5315 5.4171 -2.9941 H 1 noname 0.0440 37 H3 7.3230 7.1848 -2.9941 H 1 noname 0.0440 38 H4 5.9160 2.8033 -2.7888 H 1 noname 0.0458 39 H5 6.8260 3.9807 -1.6270 H 1 noname 0.0458 40 H6 3.4705 4.9421 -0.8964 H 1 noname 0.0458 41 H7 2.9495 4.8373 -2.7080 H 1 noname 0.0458 42 H8 6.0139 1.6398 -0.7933 H 1 noname 0.0444 43 H9 5.6175 3.2021 0.1898 H 1 noname 0.0444 44 H10 2.1305 3.0252 -1.1360 H 1 noname 0.0444 45 H11 3.1622 2.4984 -2.6268 H 1 noname 0.0444 46 H12 4.1535 1.4659 1.1612 H 1 noname 0.0489 47 H13 3.3360 3.1570 0.9706 H 1 noname 0.0489 48 H14 0.8371 3.5606 2.3800 H 1 noname 0.0281 49 H15 1.6879 4.1042 0.9141 H 1 noname 0.0281 50 H16 -0.0868 3.9675 0.9141 H 1 noname 0.0281 51 H17 -1.1335 -1.7957 -2.3300 H 1 noname 0.0459 52 H18 0.3373 -2.8902 -1.8793 H 1 noname 0.0459 53 H19 -0.1175 -3.7795 0.6944 H 1 noname 0.0459 54 H20 -1.2349 -2.5457 1.5851 H 1 noname 0.0459 55 H21 -2.1686 -3.6692 -2.9438 H 1 noname 0.0580 56 H22 -0.8797 -4.7423 -2.0768 H 1 noname 0.0580 57 H23 -2.0093 -5.0388 0.7510 H 1 noname 0.0580 58 H24 -3.1155 -3.5090 0.7707 H 1 noname 0.0580 59 H25 -4.7991 -0.6505 0.3252 H 1 noname 0.0848 60 H26 -3.3587 3.2895 1.5319 H 1 noname 0.0848 61 H27 -7.9433 3.4232 1.7139 H 1 noname 0.1273 62 H28 -8.4571 1.7510 1.7139 H 1 noname 0.1273 @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 1 14 12 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 15 16 2 20 16 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 20 22 1 25 21 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 1 35 29 32 2 36 31 33 2 37 32 33 1 38 33 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 11 46 1 51 11 47 1 52 17 48 1 53 17 49 1 54 17 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1