@MOLECULE 125372 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 6.3107 -0.6234 -1.4014 S.2 1 noname 0.1510 2 O1 7.6659 -1.3875 -1.8054 O.2 1 noname -0.3153 3 C1 6.6680 0.1907 0.2358 C.3 1 noname 0.0189 4 C2 5.0740 -1.9871 -1.1749 C.3 1 noname 0.0189 5 C3 6.1677 -0.7115 1.3892 C.3 1 noname 0.0055 6 C4 4.1462 -1.4690 -0.0723 C.3 1 noname 0.0055 7 N1 4.7790 -1.2528 1.2795 N.3 1 noname -0.2981 8 C5 4.6913 -2.4476 2.1526 C.3 1 noname 0.0250 9 C6 3.2946 -2.8665 2.3656 C.2 1 noname -0.0294 10 C7 2.8504 -4.0871 1.8331 C.2 1 noname 0.0174 11 C8 2.4206 -2.0245 3.0829 C.2 1 noname 0.0031 12 N2 1.5452 -4.4250 2.0135 N.2 1 noname -0.2456 13 C9 1.0516 -2.3361 3.2316 C.2 1 noname 0.0130 14 C10 0.6614 -3.6013 2.6641 C.2 1 noname 0.0633 15 C11 0.1485 -1.3907 3.8289 C.2 1 noname 0.0827 16 N3 -0.6409 -3.9335 2.4643 N.3 1 noname 0.0131 17 N4 -1.1911 -1.6600 3.9376 N.2 1 noname -0.2172 18 N5 0.6117 -0.1842 4.3127 N.2 1 noname -0.2386 19 C12 -1.3389 -3.5128 1.3576 C.2 1 noname -0.0101 20 C13 -2.0438 -0.8061 4.5793 C.2 1 noname 0.0964 21 C14 -0.2143 0.6822 4.9617 C.2 1 noname 0.0686 22 C15 -2.6967 -3.9110 1.2253 C.2 1 noname 0.0077 23 C16 -0.7894 -2.6823 0.3177 C.2 1 noname -0.0265 24 N6 -1.5301 0.3443 5.1001 N.2 1 noname -0.2274 25 N7 -3.3481 -1.0917 4.6934 N.3 1 noname -0.0771 26 C17 0.2945 1.9418 5.4967 C.3 1 noname 0.0696 27 N8 -3.3990 -3.4825 0.1179 N.2 1 noname -0.2277 28 C18 -1.5225 -2.2489 -0.8138 C.2 1 noname 0.0028 29 C19 -2.8700 -2.6847 -0.8805 C.2 1 noname 0.0326 30 O2 -3.6421 -2.3186 -1.9257 O.3 1 noname -0.2487 31 C20 -3.5260 -3.2837 -2.9609 C.3 1 noname 0.0440 32 H1 7.7448 0.2350 0.3986 H 1 noname 0.0359 33 H2 6.0635 1.0918 0.3395 H 1 noname 0.0359 34 H3 4.4384 -2.0805 -2.0555 H 1 noname 0.0359 35 H4 5.5491 -2.8710 -0.7495 H 1 noname 0.0359 36 H5 6.8050 -1.5956 1.3726 H 1 noname 0.0435 37 H6 6.1412 -0.0753 2.2739 H 1 noname 0.0435 38 H7 3.8277 -0.4785 -0.3971 H 1 noname 0.0435 39 H8 3.4073 -2.2551 0.0838 H 1 noname 0.0435 40 H9 5.1732 -3.2611 1.6103 H 1 noname 0.0481 41 H10 5.0697 -2.1439 3.1286 H 1 noname 0.0481 42 H11 3.5093 -4.7626 1.2876 H 1 noname 0.0843 43 H12 2.8121 -1.1121 3.5326 H 1 noname 0.0635 44 H13 -1.1017 -4.5075 3.1558 H 1 noname 0.1358 45 H14 -3.1940 -4.5382 1.9651 H 1 noname 0.0857 46 H15 0.2494 -2.3607 0.3920 H 1 noname 0.0641 47 H16 -4.0267 -0.3448 4.7364 H 1 noname 0.1273 48 H17 -3.6525 -2.0537 4.7364 H 1 noname 0.1273 49 H18 0.2801 1.9061 6.5860 H 1 noname 0.0312 50 H19 1.3169 2.0964 5.1517 H 1 noname 0.0312 51 H20 -0.3335 2.7631 5.1517 H 1 noname 0.0312 52 H21 -1.0777 -1.6196 -1.5847 H 1 noname 0.0667 53 H22 -3.5741 -4.2845 -2.5317 H 1 noname 0.0535 54 H23 -4.3418 -3.1537 -3.6720 H 1 noname 0.0535 55 H24 -2.5729 -3.1537 -3.4736 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 8 40 1 44 8 41 1 45 10 42 1 46 11 43 1 47 16 44 1 48 22 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 31 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1