@MOLECULE 86278298 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 1.6221 2.0133 3.3427 S.3 1 noname -0.0111 2 O1 3.2555 7.3222 0.0578 O.3 1 noname -0.2742 3 O2 2.0658 -1.0419 1.1970 O.2 1 noname -0.2838 4 O3 2.4321 0.2218 5.3339 O.2 1 noname -0.2742 5 O4 3.5369 11.5486 -0.2111 O.3 1 noname -0.2760 6 N1 1.1131 -0.4119 3.3361 N.3 1 noname 0.0878 7 N2 2.0539 9.8555 -2.0873 N.3 1 noname -0.0963 8 N3 1.5202 11.7597 -3.2729 N.2 1 noname -0.2610 9 C1 1.5728 1.3343 1.6350 C.3 1 noname 0.0916 10 C2 2.7269 1.8467 0.7296 C.3 1 noname -0.0070 11 C3 2.8460 3.2964 0.5124 C.2 1 noname -0.0650 12 C4 1.6350 -0.1581 1.9689 C.2 1 noname 0.0909 13 C5 4.0247 3.7556 -0.1624 C.2 1 noname -0.0470 14 C6 1.8759 4.1666 1.0884 C.2 1 noname -0.0470 15 C7 3.2391 6.0015 0.3163 C.2 1 noname 0.0000 16 C8 4.2512 5.1588 -0.2521 C.2 1 noname -0.0291 17 C9 2.1007 5.5413 1.0448 C.2 1 noname -0.0291 18 C10 1.8437 0.4652 4.2583 C.2 1 noname 0.0849 19 C11 2.4825 7.6357 -1.1246 C.3 1 noname 0.0663 20 C12 2.6426 9.1136 -1.0390 C.3 1 noname 0.0256 21 C13 2.1667 11.1998 -2.1883 C.2 1 noname 0.0469 22 C14 2.8886 12.0497 -1.2840 C.2 1 noname 0.0155 23 C15 2.8903 13.4379 -1.5678 C.2 1 noname -0.0181 24 C16 2.2130 13.9879 -2.6949 C.2 1 noname -0.0526 25 C17 1.5100 13.1115 -3.5670 C.2 1 noname -0.0219 26 H1 0.6167 1.5573 1.1683 H 1 noname 0.0521 27 H2 2.6871 1.3372 -0.2331 H 1 noname 0.0332 28 H3 3.6820 1.5483 1.1619 H 1 noname 0.0332 29 H4 4.6854 3.0931 -0.5687 H 1 noname 0.0626 30 H5 1.0335 3.7909 1.5239 H 1 noname 0.0626 31 H6 0.4162 -1.0425 3.5759 H 1 noname 0.1409 32 H7 5.0857 5.5427 -0.6954 H 1 noname 0.0650 33 H8 1.4750 6.1947 1.5160 H 1 noname 0.0650 34 H9 1.4381 7.3731 -0.9561 H 1 noname 0.0585 35 H10 2.8474 7.1848 -2.0474 H 1 noname 0.0585 36 H11 2.2562 9.4662 -0.0828 H 1 noname 0.0456 37 H12 3.7055 9.3533 -1.0697 H 1 noname 0.0456 38 H13 1.1225 9.6012 -2.1799 H 1 noname 0.1298 39 H14 3.3946 14.0666 -0.9427 H 1 noname 0.0651 40 H15 2.2322 14.9921 -2.8729 H 1 noname 0.0639 41 H16 1.0138 13.4684 -4.3836 H 1 noname 0.0839 42 H17 3.9668 12.2788 0.2812 H 1 noname 0.2183 @BOND 1 1 9 1 2 1 18 1 3 2 15 1 4 2 19 1 5 3 12 2 6 4 18 2 7 5 22 1 8 5 42 1 9 6 12 1 10 6 18 1 11 6 31 1 12 7 20 1 13 7 21 1 14 7 38 1 15 8 21 1 16 8 25 2 17 9 10 1 18 9 12 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 13 2 24 11 14 1 25 13 16 1 26 13 29 1 27 14 17 2 28 14 30 1 29 15 16 2 30 15 17 1 31 16 32 1 32 17 33 1 33 19 20 1 34 19 34 1 35 19 35 1 36 20 36 1 37 20 37 1 38 21 22 2 39 22 23 1 40 23 24 2 41 23 39 1 42 24 25 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1