@MOLECULE 222636 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 1.3636 4.7692 10.2527 S 1 noname -0.0331 2 O1 -0.0047 4.1730 10.8010 O.2 1 noname -0.1969 3 O2 1.1276 6.2575 9.7454 O.2 1 noname -0.1969 4 C1 1.9319 3.7959 8.9402 C.2 1 noname 0.0125 5 C2 2.5882 4.7720 11.5719 C.3 1 noname 0.0505 6 C3 3.2849 3.4963 8.8323 C.2 1 noname 0.0202 7 C4 1.0356 3.3135 7.9937 C.2 1 noname 0.0202 8 C5 3.7416 2.7143 7.7778 C.2 1 noname -0.0116 9 C6 1.4922 2.5315 6.9392 C.2 1 noname -0.0116 10 C7 2.8452 2.2319 6.8312 C.2 1 noname 0.0119 11 N1 3.2855 1.4780 5.8146 N.3 1 noname -0.1214 12 C8 2.4214 1.0129 4.9021 C.2 1 noname 0.1203 13 O3 1.2046 1.2824 4.9992 O.2 1 noname -0.2544 14 N2 2.8616 0.2590 3.8856 N.3 1 noname -0.1236 15 C9 1.9975 -0.2060 2.9731 C.2 1 noname -0.0042 16 C10 2.2868 -1.4503 2.3268 C.2 1 noname -0.0220 17 C11 0.8231 0.5634 2.6857 C.2 1 noname -0.0220 18 C12 1.3653 -1.9459 1.3619 C.2 1 noname -0.0128 19 C13 -0.0890 0.0557 1.7194 C.2 1 noname -0.0128 20 C14 0.1738 -1.2070 1.0531 C.2 1 noname -0.0182 21 C15 -0.7206 -1.7521 0.0917 C.2 1 noname 0.0657 22 N3 -1.8722 -1.0731 -0.1644 N.2 1 noname -0.2275 23 N4 -0.5395 -2.9067 -0.6345 N.2 1 noname -0.2523 24 C16 -2.7741 -1.4792 -1.0977 C.2 1 noname 0.0592 25 C17 -1.4135 -3.3957 -1.5698 C.2 1 noname 0.0292 26 N5 -3.7640 -0.5967 -1.3253 N.3 1 noname -0.0869 27 C18 -2.5965 -2.6778 -1.8530 C.2 1 noname 0.0139 28 C19 -5.0367 -0.6904 -0.6393 C.3 1 noname 0.0282 29 C20 -3.3785 0.5938 -2.0467 C.3 1 noname 0.0282 30 S2 -3.7467 -3.2121 -3.0296 S.3 1 noname -0.0998 31 C21 -5.6094 0.7145 -0.1748 C.3 1 noname 0.0599 32 C22 -3.4886 1.8254 -1.0993 C.3 1 noname 0.0599 33 C23 -3.3262 -2.5201 -4.6372 C.3 1 noname -0.0134 34 O4 -4.6569 1.8418 -0.2014 O.3 1 noname -0.3786 35 H1 2.8365 3.7449 11.8393 H 1 noname 0.0430 36 H2 3.4871 5.2864 11.2321 H 1 noname 0.0430 37 H3 2.1826 5.2864 12.4431 H 1 noname 0.0430 38 H4 3.9878 3.8746 9.5745 H 1 noname 0.0639 39 H5 -0.0254 3.5485 8.0784 H 1 noname 0.0639 40 H6 4.8026 2.4793 7.6931 H 1 noname 0.0639 41 H7 0.7893 2.1532 6.1969 H 1 noname 0.0639 42 H8 4.2686 1.2603 5.7362 H 1 noname 0.1385 43 H9 3.8447 0.0413 3.8071 H 1 noname 0.1385 44 H10 3.1916 -2.0097 2.5649 H 1 noname 0.0639 45 H11 0.6287 1.5104 3.1892 H 1 noname 0.0639 46 H12 1.5720 -2.8910 0.8597 H 1 noname 0.0630 47 H13 -0.9855 0.6318 1.4904 H 1 noname 0.0630 48 H14 -1.1741 -4.3313 -2.0754 H 1 noname 0.0853 49 H15 -5.7163 -1.0910 -1.3915 H 1 noname 0.0459 50 H16 -4.8144 -1.2686 0.2575 H 1 noname 0.0459 51 H17 -2.3276 0.4540 -2.2999 H 1 noname 0.0459 52 H18 -4.1193 0.7079 -2.8382 H 1 noname 0.0459 53 H19 -6.3722 0.9990 -0.8996 H 1 noname 0.0580 54 H20 -5.8689 0.6159 0.8793 H 1 noname 0.0580 55 H21 -2.6328 1.7756 -0.4260 H 1 noname 0.0580 56 H22 -3.6288 2.6967 -1.7389 H 1 noname 0.0580 57 H23 -3.1413 -3.3291 -5.3439 H 1 noname 0.0347 58 H24 -4.1523 -1.9061 -4.9958 H 1 noname 0.0347 59 H25 -2.4303 -1.9061 -4.5453 H 1 noname 0.0347 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 11 42 1 46 14 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 19 47 1 51 25 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1