@MOLECULE 222603 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 1.3636 4.7692 10.2527 S 1 noname -0.1229 2 O1 -0.0047 4.1730 10.8010 O.2 1 noname -0.1998 3 O2 1.1276 6.2575 9.7454 O.2 1 noname -0.1998 4 N1 2.5420 4.7719 11.5220 N.3 1 noname -0.0108 5 C1 1.9319 3.7959 8.9402 C.2 1 noname 0.0191 6 C2 3.2849 3.4963 8.8323 C.2 1 noname 0.0202 7 C3 1.0356 3.3135 7.9937 C.2 1 noname 0.0202 8 C4 3.7416 2.7143 7.7778 C.2 1 noname -0.0101 9 C5 1.4922 2.5315 6.9392 C.2 1 noname -0.0101 10 C6 2.8452 2.2319 6.8312 C.2 1 noname 0.0076 11 N2 3.2855 1.4780 5.8146 N.3 1 noname -0.1215 12 C7 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 N3 2.8616 0.2590 3.8856 N.3 1 noname -0.1236 15 C8 1.9975 -0.2060 2.9731 C.2 1 noname -0.0042 16 C9 2.2868 -1.4503 2.3268 C.2 1 noname -0.0220 17 C10 0.8231 0.5634 2.6857 C.2 1 noname -0.0220 18 C11 1.3653 -1.9459 1.3619 C.2 1 noname -0.0128 19 C12 -0.0890 0.0557 1.7194 C.2 1 noname -0.0128 20 C13 0.1738 -1.2070 1.0531 C.2 1 noname -0.0182 21 C14 -0.7206 -1.7521 0.0917 C.2 1 noname 0.0657 22 N4 -1.8722 -1.0731 -0.1644 N.2 1 noname -0.2275 23 N5 -0.5395 -2.9067 -0.6345 N.2 1 noname -0.2523 24 C15 -2.7741 -1.4792 -1.0977 C.2 1 noname 0.0592 25 C16 -1.4135 -3.3957 -1.5698 C.2 1 noname 0.0292 26 N6 -3.7640 -0.5967 -1.3253 N.3 1 noname -0.0869 27 C17 -2.5965 -2.6778 -1.8530 C.2 1 noname 0.0139 28 C18 -5.0367 -0.6904 -0.6393 C.3 1 noname 0.0282 29 C19 -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 C20 -5.6094 0.7145 -0.1748 C.3 1 noname 0.0599 32 C21 -3.4886 1.8254 -1.0993 C.3 1 noname 0.0599 33 C22 -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 3.5266 4.7727 11.2970 H 1 noname 0.1404 36 H2 2.2445 4.7727 12.4872 H 1 noname 0.1404 37 H3 3.9878 3.8746 9.5745 H 1 noname 0.0639 38 H4 -0.0254 3.5485 8.0784 H 1 noname 0.0639 39 H5 4.8026 2.4793 7.6931 H 1 noname 0.0639 40 H6 0.7893 2.1532 6.1969 H 1 noname 0.0639 41 H7 4.2686 1.2603 5.7362 H 1 noname 0.1385 42 H8 3.8447 0.0413 3.8071 H 1 noname 0.1385 43 H9 3.1916 -2.0097 2.5649 H 1 noname 0.0639 44 H10 0.6287 1.5104 3.1892 H 1 noname 0.0639 45 H11 1.5720 -2.8910 0.8597 H 1 noname 0.0630 46 H12 -0.9855 0.6318 1.4904 H 1 noname 0.0630 47 H13 -1.1741 -4.3313 -2.0754 H 1 noname 0.0853 48 H14 -5.7163 -1.0910 -1.3915 H 1 noname 0.0459 49 H15 -4.8144 -1.2686 0.2575 H 1 noname 0.0459 50 H16 -2.3276 0.4540 -2.2999 H 1 noname 0.0459 51 H17 -4.1193 0.7079 -2.8382 H 1 noname 0.0459 52 H18 -6.3722 0.9990 -0.8996 H 1 noname 0.0580 53 H19 -5.8689 0.6159 0.8793 H 1 noname 0.0580 54 H20 -2.6328 1.7756 -0.4260 H 1 noname 0.0580 55 H21 -3.6288 2.6967 -1.7389 H 1 noname 0.0580 56 H22 -3.1413 -3.3291 -5.3439 H 1 noname 0.0347 57 H23 -4.1523 -1.9061 -4.9958 H 1 noname 0.0347 58 H24 -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 5 6 2 6 5 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 4 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 11 41 1 45 14 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 25 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 31 52 1 56 31 53 1 57 32 54 1 58 32 55 1 59 33 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1