@MOLECULE 125310 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 -4.7461 -1.4955 9.9400 S 1 noname -0.0613 2 O1 -3.7495 -0.2919 9.6459 O.2 1 noname -0.1932 3 O2 -5.8728 -1.0150 10.9537 O.2 1 noname -0.1932 4 N1 -5.4829 -2.0098 8.4593 N.3 1 noname 0.0110 5 C1 -3.8329 -2.8673 10.6640 C.3 1 noname 0.0604 6 C2 -6.5886 -1.0588 8.0929 C.3 1 noname 0.0290 7 C3 -5.7774 -3.4651 8.5318 C.3 1 noname 0.0290 8 C4 -8.0463 -1.6043 8.2731 C.3 1 noname 0.0128 9 C5 -6.9304 -3.8469 7.5767 C.3 1 noname 0.0128 10 N2 -8.1706 -3.0427 7.8707 N.3 1 noname -0.2963 11 C6 -9.1462 -3.7429 8.7320 C.3 1 noname 0.0251 12 C7 -9.5550 -5.0520 8.1923 C.2 1 noname -0.0297 13 C8 -10.6408 -5.1168 7.2970 C.2 1 noname 0.0173 14 C9 -8.7596 -6.1958 8.4176 C.2 1 noname 0.0030 15 N3 -10.8753 -6.2927 6.6531 N.2 1 noname -0.2459 16 C10 -8.9534 -7.3914 7.6888 C.2 1 noname 0.0127 17 C11 -10.0958 -7.4079 6.8076 C.2 1 noname 0.0632 18 C12 -7.9378 -8.3727 7.8760 C.2 1 noname 0.0827 19 N4 -10.5773 -8.4425 6.0468 N.3 1 noname 0.0104 20 N5 -7.5478 -8.7350 9.1472 N.2 1 noname -0.2172 21 N6 -7.2903 -8.9074 6.7917 N.2 1 noname -0.2386 22 C13 -10.1711 -9.7268 6.0354 C.2 1 noname -0.0080 23 C14 -6.5374 -9.6250 9.3350 C.2 1 noname 0.0964 24 C15 -6.2750 -9.7988 6.9677 C.2 1 noname 0.0686 25 C16 -10.2520 -10.4922 7.2384 C.2 1 noname 0.0070 26 C17 -9.5113 -10.1885 4.8515 C.2 1 noname -0.0282 27 N7 -5.9163 -10.1486 8.2380 N.2 1 noname -0.2274 28 N8 -6.1594 -9.9806 10.5704 N.3 1 noname -0.0771 29 C18 -5.5820 -10.3707 5.8170 C.3 1 noname 0.0696 30 C19 -9.4265 -11.6357 7.2647 C.2 1 noname 0.0445 31 C20 -8.7271 -11.3744 4.8824 C.2 1 noname 0.0072 32 N9 -9.1313 -12.4326 8.2957 N.2 1 noname -0.2030 33 C21 -8.6624 -12.0198 6.1490 C.2 1 noname 0.0517 34 C22 -8.1668 -13.2701 7.8634 C.2 1 noname 0.1010 35 O3 -7.8694 -13.0314 6.5566 O.3 1 noname -0.3250 36 H1 -3.8777 -2.8002 11.7510 H 1 noname 0.0440 37 H2 -4.2750 -3.8094 10.3397 H 1 noname 0.0440 38 H3 -2.7932 -2.8232 10.3397 H 1 noname 0.0440 39 H4 -6.4838 -0.2325 8.7959 H 1 noname 0.0458 40 H5 -6.4584 -0.8854 7.0247 H 1 noname 0.0458 41 H6 -4.8804 -3.9667 8.1686 H 1 noname 0.0458 42 H7 -6.1292 -3.6454 9.5476 H 1 noname 0.0458 43 H8 -8.2639 -1.5839 9.3409 H 1 noname 0.0444 44 H9 -8.6800 -1.0546 7.5771 H 1 noname 0.0444 45 H10 -6.6176 -3.5593 6.5730 H 1 noname 0.0444 46 H11 -7.1879 -4.8842 7.7910 H 1 noname 0.0444 47 H12 -8.6270 -3.9529 9.6672 H 1 noname 0.0481 48 H13 -10.0446 -3.1256 8.7341 H 1 noname 0.0481 49 H14 -11.2933 -4.2652 7.1044 H 1 noname 0.0843 50 H15 -7.9756 -6.1546 9.1738 H 1 noname 0.0635 51 H16 -11.3318 -8.2303 5.4099 H 1 noname 0.1357 52 H17 -10.8965 -10.2234 8.0753 H 1 noname 0.0663 53 H18 -9.6069 -9.6326 3.9189 H 1 noname 0.0640 54 H19 -5.1805 -10.1146 10.7801 H 1 noname 0.1273 55 H20 -6.8533 -10.1146 11.2920 H 1 noname 0.1273 56 H21 -5.6172 -11.4586 5.8755 H 1 noname 0.0312 57 H22 -6.0681 -10.0403 4.8991 H 1 noname 0.0312 58 H23 -4.5433 -10.0403 5.8174 H 1 noname 0.0312 59 H24 -8.2141 -11.7599 4.0013 H 1 noname 0.0651 60 H25 -7.6942 -14.0324 8.4828 H 1 noname 0.1125 @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 32 1 35 30 33 2 36 31 33 1 37 32 34 2 38 33 35 1 39 34 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 11 48 1 53 13 49 1 54 14 50 1 55 19 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 31 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1