@MOLECULE 117587638 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.6090 -0.0891 2.2870 S.3 1 noname -0.1316 2 S2 4.6015 5.3851 1.9708 S.3 1 noname -0.1593 3 O1 -1.8336 0.5848 2.1534 O.2 1 noname -0.2864 4 O2 -1.7047 -2.4289 3.4340 O.3 1 noname -0.2134 5 O3 0.0871 -3.5428 4.0492 O.2 1 noname -0.2489 6 O4 1.2087 3.3049 -0.3459 O.2 1 noname -0.2883 7 O5 2.3297 2.9774 3.8144 O.3 1 noname -0.2307 8 N1 0.2148 -0.6081 2.1217 N.3 1 noname -0.0432 9 N2 0.7233 2.2010 1.4499 N.3 1 noname -0.0623 10 N3 3.9355 4.5489 3.2835 N.2 1 noname -0.1688 11 C1 1.1721 -0.2050 1.1448 C.3 1 noname 0.0887 12 C2 2.0396 -1.3066 3.5207 C.3 1 noname 0.0376 13 C3 0.4594 -1.2461 3.3920 C.3 1 noname 0.1181 14 C4 0.2151 1.0043 0.8283 C.3 1 noname 0.1137 15 C5 -0.6974 0.2877 1.7247 C.2 1 noname 0.0603 16 C6 2.6011 -0.9259 4.8965 C.3 1 noname -0.0486 17 C7 2.7959 -2.5837 3.1129 C.3 1 noname -0.0486 18 C8 -0.3667 -2.4601 3.6242 C.2 1 noname 0.1448 19 C9 1.5259 3.1277 0.8464 C.2 1 noname 0.0495 20 C10 2.6011 3.8421 1.4794 C.2 1 noname 0.1103 21 C11 3.4866 4.7228 0.7918 C.2 1 noname 0.1192 22 C12 2.8936 3.7948 2.8707 C.2 1 noname 0.1262 23 C13 3.5655 5.1367 -0.5896 C.2 1 noname -0.0313 24 C14 3.8323 6.4902 -0.9244 C.2 1 noname -0.0281 25 C15 3.3462 4.2484 -1.6662 C.2 1 noname -0.0281 26 C16 1.0641 3.4272 4.3578 C.3 1 noname 0.0441 27 C17 3.6592 6.9613 -2.2448 C.2 1 noname -0.0524 28 C18 3.1024 4.7186 -2.9745 C.2 1 noname -0.0524 29 C19 3.2423 6.0833 -3.2552 C.2 1 noname -0.0439 30 H1 1.3256 -0.9251 0.3272 H 1 noname 0.0611 31 H2 0.0529 -0.5185 4.1197 H 1 noname 0.0595 32 H3 -0.1405 1.0501 -0.2082 H 1 noname 0.0592 33 H4 2.2648 -1.6495 5.6391 H 1 noname 0.0245 34 H5 2.5311 -3.3949 3.7910 H 1 noname 0.0245 35 H6 2.5228 -2.8580 2.0939 H 1 noname 0.0245 36 H7 3.8695 -2.4025 3.1649 H 1 noname 0.0245 37 H8 2.2472 0.0678 5.1711 H 1 noname 0.0245 38 H9 3.6904 -0.9255 4.8570 H 1 noname 0.0245 39 H10 0.5554 2.2828 2.3970 H 1 noname 0.1322 40 H11 4.1251 7.1546 -0.2120 H 1 noname 0.0629 41 H12 3.3129 3.2398 -1.5158 H 1 noname 0.0629 42 H13 3.8278 7.9406 -2.4647 H 1 noname 0.0622 43 H14 2.8116 4.0654 -3.7096 H 1 noname 0.0622 44 H15 0.7083 2.7067 5.0943 H 1 noname 0.0535 45 H16 0.3339 3.5150 3.5533 H 1 noname 0.0535 46 H17 1.1979 4.3982 4.8346 H 1 noname 0.0535 47 H18 3.0509 6.4320 -4.1979 H 1 noname 0.0622 48 H19 -2.2018 -3.2545 3.6225 H 1 noname 0.2213 @BOND 1 1 11 1 2 1 12 1 3 2 10 1 4 2 21 1 5 3 15 2 6 4 18 1 7 4 48 1 8 5 18 2 9 6 19 2 10 7 22 1 11 7 26 1 12 8 11 1 13 8 13 1 14 8 15 1 15 14 9 1 16 9 19 1 17 9 39 1 18 10 22 2 19 11 14 1 20 11 30 1 21 12 13 1 22 12 16 1 23 12 17 1 24 13 18 1 25 13 31 1 26 14 15 1 27 14 32 1 28 16 33 1 29 16 37 1 30 16 38 1 31 17 34 1 32 17 35 1 33 17 36 1 34 19 20 1 35 20 21 2 36 20 22 1 37 21 23 1 38 23 24 2 39 23 25 1 40 24 27 1 41 24 40 1 42 25 28 2 43 25 41 1 44 26 44 1 45 26 45 1 46 26 46 1 47 27 29 2 48 27 42 1 49 28 29 1 50 28 43 1 51 29 47 1 @SUBSTRUCTURE 1 noname 1