@MOLECULE 112500537 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 8.0087 5.9769 -0.5796 S 1 noname 0.0000 2 O1 2.1545 3.1644 -7.1477 O.3 1 noname 0.0000 3 O2 3.8929 3.6911 -5.3073 O.2 1 noname 0.0000 4 O3 8.5556 5.5955 -2.1325 O.3 1 noname 0.0000 5 O4 8.7127 4.9246 0.5398 O.3 1 noname 0.0000 6 O5 8.4140 7.4736 -0.2277 O.2 1 noname 0.0000 7 O6 6.4266 5.8291 -0.5236 O.2 1 noname 0.0000 8 N1 0.2739 2.1869 -7.3868 N.2 1 noname 0.0000 9 N2 0.9729 3.2315 -7.7041 N.2 1 noname 0.0000 10 N3 3.2389 1.5879 -5.7339 N.3 1 noname 0.0000 11 N4 5.1218 2.0223 -4.4483 N.3 1 noname 0.0000 12 C1 -1.0134 1.9375 -7.8007 C.3 1 noname 0.0000 13 C2 -1.9978 2.5365 -6.7942 C.3 1 noname 0.0000 14 C3 -1.2394 2.5718 -9.1746 C.3 1 noname 0.0000 15 C4 -1.7822 1.9312 -5.4832 C.2 1 noname 0.0000 16 C5 0.9972 1.3909 -6.5961 C.2 1 noname 0.0000 17 C6 -1.4314 2.7275 -4.3993 C.2 1 noname 0.0000 18 C7 -1.9277 0.5586 -5.3190 C.2 1 noname 0.0000 19 C8 2.2204 2.0190 -6.4360 C.2 1 noname 0.0000 20 C9 -1.2261 2.1513 -3.1511 C.2 1 noname 0.0000 21 C10 -1.7224 -0.0176 -4.0709 C.2 1 noname 0.0000 22 C11 -1.3716 0.7787 -2.9869 C.2 1 noname 0.0000 23 C12 4.0801 2.4632 -5.1665 C.2 1 noname 0.0000 24 C13 5.9630 2.8976 -3.8810 C.2 1 noname 0.0000 25 C14 7.0437 2.4402 -3.1360 C.2 1 noname 0.0000 26 C15 5.7549 4.2630 -4.0375 C.2 1 noname 0.0000 27 C16 7.7081 4.7136 -2.7041 C.2 1 noname 0.0000 28 C17 7.9162 3.3482 -2.5475 C.2 1 noname 0.0000 29 C18 6.6274 5.1710 -3.4491 C.2 1 noname 0.0000 30 H1 -1.1716 0.8610 -7.8670 H 1 noname 0.0000 31 H2 -3.0183 2.3388 -7.1223 H 1 noname 0.0000 32 H3 -1.8397 3.6129 -6.7279 H 1 noname 0.0000 33 H4 -2.2599 2.3740 -9.5026 H 1 noname 0.0000 34 H5 -1.0812 3.6482 -9.1082 H 1 noname 0.0000 35 H6 -0.5381 2.1450 -9.8916 H 1 noname 0.0000 36 H7 0.7158 0.5266 -6.2038 H 1 noname 0.0000 37 H8 -1.3247 3.7348 -4.5198 H 1 noname 0.0000 38 H9 -2.1851 -0.0257 -6.1144 H 1 noname 0.0000 39 H10 -0.9687 2.7356 -2.3557 H 1 noname 0.0000 40 H11 -1.8292 -1.0248 -3.9504 H 1 noname 0.0000 41 H12 3.3841 0.6351 -5.6246 H 1 noname 0.0000 42 H13 -1.2210 0.3558 -2.0710 H 1 noname 0.0000 43 H14 5.2671 1.0695 -4.3391 H 1 noname 0.0000 44 H15 7.1964 1.4383 -3.0212 H 1 noname 0.0000 45 H16 4.9619 4.5987 -4.5842 H 1 noname 0.0000 46 H17 8.7092 3.0126 -2.0008 H 1 noname 0.0000 47 H18 6.4747 6.1729 -3.5639 H 1 noname 0.0000 48 H19 9.6855 5.0428 0.5323 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 9 1 6 2 19 1 7 3 23 2 8 4 27 1 9 5 48 1 10 8 9 2 11 8 12 1 12 8 16 1 13 10 19 1 14 10 23 1 15 10 41 1 16 11 23 1 17 11 24 1 18 11 43 1 19 12 13 1 20 12 14 1 21 12 30 1 22 13 15 1 23 13 31 1 24 13 32 1 25 14 33 1 26 14 34 1 27 14 35 1 28 15 17 2 29 15 18 1 30 16 19 2 31 16 36 1 32 17 20 1 33 17 37 1 34 18 21 2 35 18 38 1 36 20 22 2 37 20 39 1 38 21 22 1 39 21 40 1 40 22 42 1 41 24 25 2 42 24 26 1 43 25 28 1 44 25 44 1 45 26 29 2 46 26 45 1 47 27 28 2 48 27 29 1 49 28 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1