@MOLECULE 125386 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 8.2107 0.8101 -2.3712 S 1 noname 0.0458 2 O1 9.0826 -0.2293 -1.5420 O.2 1 noname -0.1915 3 O2 8.9035 2.2404 -2.3231 O.2 1 noname -0.1915 4 C1 6.5628 0.9172 -1.6549 C.3 1 noname 0.0933 5 C2 8.0872 0.2604 -4.0808 C.3 1 noname 0.0463 6 C3 5.8648 -0.4401 -1.7754 C.3 1 noname 0.0190 7 C4 5.5805 1.4091 -2.7116 C.3 1 noname 0.0190 8 N1 4.9142 0.0915 -2.7568 N.3 1 noname -0.2958 9 C5 5.0757 -0.5889 -4.0689 C.3 1 noname 0.0251 10 C6 4.2840 0.0717 -5.1077 C.2 1 noname -0.0294 11 C7 4.9235 0.6097 -6.2450 C.2 1 noname 0.0174 12 C8 2.8900 0.2051 -4.9291 C.2 1 noname 0.0031 13 N2 4.1774 1.3468 -7.1080 N.2 1 noname -0.2456 14 C9 2.1120 0.9733 -5.8224 C.2 1 noname 0.0130 15 C10 2.8461 1.5746 -6.8937 C.2 1 noname 0.0633 16 C11 0.6956 1.0552 -5.6608 C.2 1 noname 0.0827 17 N3 2.2218 2.0657 -7.9820 N.3 1 noname 0.0131 18 N4 -0.0628 1.6988 -6.6027 N.2 1 noname -0.2172 19 N5 0.0806 0.5413 -4.5445 N.2 1 noname -0.2386 20 C12 1.7993 1.1990 -8.9637 C.2 1 noname -0.0101 21 C13 -1.4054 1.8367 -6.4527 C.2 1 noname 0.0964 22 C14 -1.2612 0.6731 -4.3715 C.2 1 noname 0.0686 23 C15 1.1245 1.7055 -10.1121 C.2 1 noname 0.0077 24 C16 2.0165 -0.2370 -8.8728 C.2 1 noname -0.0265 25 N6 -1.9823 1.3194 -5.3319 N.2 1 noname -0.2274 26 N7 -2.1418 2.4635 -7.3803 N.3 1 noname -0.0771 27 C17 -1.9164 0.1343 -3.1831 C.3 1 noname 0.0696 28 N8 0.7447 0.7697 -11.0456 N.2 1 noname -0.2277 29 C18 1.6236 -1.1951 -9.8330 C.2 1 noname 0.0028 30 C19 0.9656 -0.5990 -10.9446 C.2 1 noname 0.0326 31 O3 0.5369 -1.3976 -11.9451 O.3 1 noname -0.2487 32 C20 1.5645 -1.5333 -12.9157 C.3 1 noname 0.0440 33 H1 6.5795 1.4151 -0.6854 H 1 noname 0.0526 34 H2 8.0849 -0.8291 -4.1128 H 1 noname 0.0426 35 H3 7.1633 0.6388 -4.5182 H 1 noname 0.0426 36 H4 8.9387 0.6388 -4.6465 H 1 noname 0.0426 37 H5 6.5180 -1.1724 -2.2499 H 1 noname 0.0447 38 H6 5.3433 -0.6923 -0.8521 H 1 noname 0.0447 39 H7 4.9051 2.1560 -2.2942 H 1 noname 0.0447 40 H8 6.0915 1.6028 -3.6547 H 1 noname 0.0447 41 H9 6.1191 -0.4658 -4.3592 H 1 noname 0.0481 42 H10 4.6553 -1.5883 -3.9573 H 1 noname 0.0481 43 H11 5.9823 0.4575 -6.4545 H 1 noname 0.0843 44 H12 2.4069 -0.2927 -4.0884 H 1 noname 0.0635 45 H13 2.0737 3.0617 -8.0601 H 1 noname 0.1358 46 H14 0.9084 2.7622 -10.2694 H 1 noname 0.0857 47 H15 2.5258 -0.6358 -7.9955 H 1 noname 0.0641 48 H16 -1.8524 3.3657 -7.7299 H 1 noname 0.1273 49 H17 -2.9862 2.0336 -7.7299 H 1 noname 0.1273 50 H18 -1.8964 -0.9549 -3.2195 H 1 noname 0.0312 51 H19 -1.3916 0.4778 -2.2917 H 1 noname 0.0312 52 H20 -2.9504 0.4778 -3.1510 H 1 noname 0.0312 53 H21 1.8060 -2.2647 -9.7287 H 1 noname 0.0667 54 H22 2.5238 -1.6599 -12.4140 H 1 noname 0.0535 55 H23 1.3627 -2.4043 -13.5392 H 1 noname 0.0535 56 H24 1.5957 -0.6397 -13.5392 H 1 noname 0.0535 @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 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 14 15 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 2 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 24 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 9 41 1 45 9 42 1 46 11 43 1 47 12 44 1 48 17 45 1 49 23 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 29 53 1 57 32 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1