@MOLECULE 118984366 50 50 1 SMALL USER_CHARGES @ATOM 1 S1 -1.8391 -2.7734 -1.0579 S 1 noname 0.0351 2 S2 2.8901 3.4687 1.8264 S 1 noname -0.1193 3 O1 -2.8713 -1.8042 1.5211 O.3 1 noname -0.3871 4 O2 -0.5335 0.7630 2.4841 O.3 1 noname -0.3874 5 O3 0.4233 -1.2006 4.3101 O.3 1 noname -0.3874 6 O4 0.5453 -3.9337 3.4511 O.3 1 noname -0.3878 7 O5 -2.3970 -4.0472 -0.0658 O.3 1 noname -0.1411 8 O6 -0.9485 -3.4621 -2.1966 O.2 1 noname -0.1553 9 O7 -3.1344 -2.0709 -1.6824 O.2 1 noname -0.1553 10 O8 -2.3728 -4.4621 3.6917 O.3 1 noname -0.3934 11 O9 2.9927 2.9325 3.3349 O.2 1 noname -0.1977 12 O10 2.2136 4.9248 1.8434 O.2 1 noname -0.1977 13 O11 5.7671 4.2167 -0.7279 O.3 1 noname -0.3800 14 N1 -0.6071 -0.4241 -0.9116 N.3 1 noname -0.1247 15 N2 4.5193 3.5907 1.1716 N.3 1 noname 0.0148 16 C1 -1.8256 -0.9377 1.1347 C.3 1 noname 0.1173 17 C2 -1.0779 -0.5458 2.4648 C.3 1 noname 0.1114 18 C3 -0.9383 -1.5235 -0.0536 C.3 1 noname 0.1753 19 C4 0.0093 -1.5477 2.9901 C.3 1 noname 0.1107 20 C5 -0.4698 -3.0318 3.0404 C.3 1 noname 0.1056 21 C6 -1.7489 -3.2090 3.9151 C.3 1 noname 0.0718 22 C7 0.3279 0.4950 -0.5354 C.2 1 noname -0.0023 23 C8 -0.1880 1.7507 -0.1745 C.2 1 noname -0.0411 24 C9 1.7070 0.2161 -0.3345 C.2 1 noname -0.0411 25 C10 1.9346 2.3414 0.8581 C.2 1 noname -0.0137 26 C11 0.5891 2.6454 0.5769 C.2 1 noname 0.0114 27 C12 2.5041 1.1445 0.3662 C.2 1 noname 0.0114 28 C13 4.4570 4.1299 -0.1908 C.3 1 noname 0.1092 29 H1 -2.4058 -0.0908 0.7593 H 1 noname 0.0660 30 H2 -1.8342 -0.4355 3.2317 H 1 noname 0.0657 31 H3 0.0214 -1.9981 0.2231 H 1 noname 0.0726 32 H4 0.9086 -1.4515 2.3686 H 1 noname 0.0657 33 H5 -0.6670 -3.3868 2.0377 H 1 noname 0.0652 34 H6 -1.2450 -0.1604 -1.6008 H 1 noname 0.1298 35 H7 -2.5372 -2.4780 3.6988 H 1 noname 0.0591 36 H8 -1.4540 -3.1064 4.9672 H 1 noname 0.0591 37 H9 -2.3754 -2.5934 1.7753 H 1 noname 0.2107 38 H10 -1.2527 1.4178 2.3636 H 1 noname 0.2106 39 H11 0.8024 -0.2969 4.3066 H 1 noname 0.2106 40 H12 1.2971 -3.8868 2.8243 H 1 noname 0.2106 41 H13 -1.1677 1.9712 -0.3782 H 1 noname 0.0639 42 H14 2.1300 -0.6568 -0.6765 H 1 noname 0.0639 43 H15 0.1297 3.4669 0.9666 H 1 noname 0.0639 44 H16 3.4978 0.9440 0.5303 H 1 noname 0.0639 45 H17 -3.1697 -4.5356 4.2572 H 1 noname 0.2101 46 H18 5.0769 4.2137 1.7593 H 1 noname 0.1468 47 H19 3.8515 3.4723 -0.8145 H 1 noname 0.0748 48 H20 4.0079 5.1228 -0.1678 H 1 noname 0.0748 49 H21 5.7238 4.5772 -1.6382 H 1 noname 0.2119 50 H22 -3.3770 -4.0530 -0.0619 H 1 noname 0.2384 @BOND 1 1 7 1 2 1 8 2 3 1 9 2 4 1 18 1 5 2 11 2 6 2 12 2 7 2 15 1 8 2 25 1 9 16 3 1 10 3 37 1 11 17 4 1 12 4 38 1 13 19 5 1 14 5 39 1 15 20 6 1 16 6 40 1 17 7 50 1 18 10 21 1 19 10 45 1 20 13 28 1 21 13 49 1 22 14 18 1 23 14 22 1 24 14 34 1 25 15 28 1 26 15 46 1 27 16 17 1 28 16 18 1 29 16 29 1 30 17 19 1 31 17 30 1 32 18 31 1 33 19 20 1 34 19 32 1 35 20 21 1 36 20 33 1 37 21 35 1 38 21 36 1 39 22 23 2 40 22 24 1 41 23 26 1 42 23 41 1 43 24 27 2 44 24 42 1 45 25 26 2 46 25 27 1 47 26 43 1 48 27 44 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1