@MOLECULE DB07193 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 -3.3108 -2.0772 0.5488 S 1 noname -0.0298 2 O1 -4.1222 -1.9425 1.9096 O.2 1 noname -0.1965 3 O2 -2.9292 -3.6018 0.3080 O.2 1 noname -0.1965 4 C1 -1.8668 -1.1291 0.6423 C.2 1 noname 0.0284 5 C2 -4.3267 -1.4901 -0.8162 C.3 1 noname 0.0505 6 C3 -1.2096 -0.7415 -0.5607 C.2 1 noname 0.0538 7 C4 -1.3591 -0.7516 1.9281 C.2 1 noname 0.0191 8 C5 -0.0169 0.0200 -0.4089 C.2 1 noname 0.0272 9 C6 -0.1276 -0.0414 2.0728 C.2 1 noname -0.0143 10 N1 0.7365 0.5283 -1.3858 N.2 1 noname -0.2154 11 C7 0.5484 0.2892 0.8628 C.2 1 noname -0.0404 12 C8 1.7930 1.0385 -0.7534 C.2 1 noname -0.0334 13 N2 1.7356 0.8554 0.5985 N.3 1 noname -0.0322 14 C9 2.9903 1.5255 -1.4609 C.3 1 noname 0.0518 15 C10 2.8251 1.1466 1.5174 C.3 1 noname -0.0419 16 C11 4.2456 0.9104 -0.7540 C.3 1 noname 0.0482 17 C12 4.2230 1.0015 0.8100 C.3 1 noname 0.0278 18 C13 4.3971 -0.4843 -1.1581 C.2 1 noname 0.0097 19 N3 5.1053 2.0818 1.2481 N.3 1 noname -0.3257 20 C14 5.5556 -0.8985 -1.8049 C.2 1 noname 0.0316 21 C15 3.3828 -1.3979 -0.8961 C.2 1 noname 0.0213 22 F1 6.5049 -0.0434 -2.0502 F 1 noname -0.1640 23 C16 5.6999 -2.2264 -2.1897 C.2 1 noname 0.0561 24 C17 3.5271 -2.7258 -1.2809 C.2 1 noname 0.0647 25 C18 4.6856 -3.1400 -1.9277 C.2 1 noname 0.0777 26 F2 2.5778 -3.5809 -1.0356 F 1 noname -0.1525 27 F3 4.8206 -4.3829 -2.2878 F 1 noname -0.1502 28 H1 -4.7319 -2.3431 -1.3606 H 1 noname 0.0430 29 H2 -5.1457 -0.8859 -0.4259 H 1 noname 0.0430 30 H3 -3.7178 -0.8859 -1.4886 H 1 noname 0.0430 31 H4 -1.5976 -1.0125 -1.5425 H 1 noname 0.0662 32 H5 -1.9260 -1.0121 2.8219 H 1 noname 0.0639 33 H6 0.2726 0.2322 3.0490 H 1 noname 0.0643 34 H7 2.9337 1.1155 -2.4692 H 1 noname 0.0352 35 H8 3.0117 2.6050 -1.3119 H 1 noname 0.0352 36 H9 2.6947 2.1952 1.7849 H 1 noname 0.0489 37 H10 2.7590 0.3759 2.2853 H 1 noname 0.0489 38 H11 5.1252 1.4483 -1.1077 H 1 noname 0.0374 39 H12 4.6345 0.0546 1.1595 H 1 noname 0.0485 40 H13 6.0875 1.9016 1.3994 H 1 noname 0.1187 41 H14 4.7327 3.0082 1.3994 H 1 noname 0.1187 42 H15 2.4744 -1.0731 -0.3889 H 1 noname 0.0658 43 H16 6.6083 -2.5512 -2.6969 H 1 noname 0.0685 @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 1 10 8 11 2 11 9 11 1 12 10 12 2 13 11 13 1 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 24 26 1 29 24 25 1 30 25 27 1 31 5 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 9 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 19 40 1 44 19 41 1 45 21 42 1 46 23 43 1 @SUBSTRUCTURE 1 noname 1