@MOLECULE 12621 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.5433 -4.8091 -0.0717 S 1 noname -0.0619 2 O1 2.1697 -6.2888 -0.1720 O.2 1 noname -0.1933 3 O2 1.1922 -4.3410 -1.5711 O.2 1 noname -0.1933 4 N1 0.0195 -4.9361 0.8310 N.3 1 noname 0.0093 5 C1 2.7583 -3.6537 0.7316 C.3 1 noname 0.0604 6 C2 -0.4393 -3.5909 1.3289 C.3 1 noname 0.0176 7 C3 -0.9321 -5.8322 0.0910 C.3 1 noname 0.0176 8 C4 -1.7243 -3.0356 0.6630 C.3 1 noname -0.0230 9 C5 -2.4044 -5.6294 0.5311 C.3 1 noname -0.0230 10 C6 -2.8403 -4.1174 0.4766 C.3 1 noname 0.0167 11 N2 -3.4670 -3.8575 -0.7810 N.3 1 noname -0.0652 12 C7 -4.6408 -4.3984 -1.1482 C.2 1 noname 0.0965 13 N3 -5.7974 -4.0603 -0.4904 N.2 1 noname -0.2404 14 N4 -4.6711 -5.3886 -2.0935 N.2 1 noname -0.2628 15 C8 -6.9293 -4.7725 -0.7175 C.2 1 noname 0.0740 16 C9 -5.7842 -6.1500 -2.3260 C.2 1 noname 0.0469 17 N5 -7.9992 -4.3182 -0.0269 N.3 1 noname -0.1065 18 C10 -6.9355 -5.9341 -1.5415 C.2 1 noname -0.0051 19 C11 -8.0180 -6.8750 -1.4489 C.2 1 noname 0.0963 20 O3 -9.1592 -6.3706 -1.4050 O.2 1 noname -0.2869 21 C12 -7.8821 -8.3035 -1.2349 C.2 1 noname 0.0718 22 C13 -9.0283 -9.1698 -1.2401 C.2 1 noname 0.1104 23 C14 -6.6308 -8.9595 -0.8962 C.2 1 noname 0.0452 24 F1 -10.2580 -8.7106 -1.3340 F 1 noname -0.1426 25 C15 -8.8969 -10.5752 -1.0908 C.2 1 noname 0.0657 26 O4 -5.4398 -8.3446 -0.5460 O.3 1 noname -0.2690 27 C16 -6.4955 -10.3824 -0.8343 C.2 1 noname -0.0075 28 F2 -9.9311 -11.3525 -1.1167 F 1 noname -0.1527 29 C17 -7.6425 -11.1819 -0.9382 C.2 1 noname 0.0279 30 C18 -5.4535 -7.7290 0.7616 C.3 1 noname 0.0423 31 H1 2.6740 -3.7339 1.8153 H 1 noname 0.0440 32 H2 3.7699 -3.9198 0.4252 H 1 noname 0.0440 33 H3 2.5434 -2.6300 0.4252 H 1 noname 0.0440 34 H4 -0.6883 -3.7505 2.3780 H 1 noname 0.0445 35 H5 0.3619 -2.9036 1.0574 H 1 noname 0.0445 36 H6 -0.8719 -5.5233 -0.9526 H 1 noname 0.0445 37 H7 -0.6574 -6.8479 0.3755 H 1 noname 0.0445 38 H8 -2.1268 -2.3020 1.3615 H 1 noname 0.0296 39 H9 -1.4293 -2.7283 -0.3403 H 1 noname 0.0296 40 H10 -3.0114 -6.1528 -0.2076 H 1 noname 0.0296 41 H11 -2.4460 -5.9255 1.5792 H 1 noname 0.0296 42 H12 -3.5683 -3.9833 1.2767 H 1 noname 0.0470 43 H13 -3.0474 -3.2432 -1.4642 H 1 noname 0.1315 44 H14 -5.7548 -6.9051 -3.1116 H 1 noname 0.0849 45 H15 -8.0569 -3.3434 0.2311 H 1 noname 0.1258 46 H16 -8.7407 -4.9536 0.2311 H 1 noname 0.1258 47 H17 -5.5217 -10.8557 -0.7085 H 1 noname 0.0651 48 H18 -7.5597 -12.2681 -0.9005 H 1 noname 0.0655 49 H19 -5.4615 -8.5041 1.5280 H 1 noname 0.0535 50 H20 -4.5647 -7.1094 0.8808 H 1 noname 0.0535 51 H21 -6.3445 -7.1094 0.8622 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 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 22 25 1 27 23 26 1 28 23 27 2 29 25 28 1 30 25 29 2 31 26 30 1 32 27 29 1 33 5 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 27 47 1 50 29 48 1 51 30 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1