@MOLECULE DB07215 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 0.1900 0.8872 2.3795 S.3 1 noname -0.1733 2 C1 -0.7841 0.2810 1.0304 C.2 1 noname 0.0974 3 C2 0.4282 2.5891 1.9673 C.2 1 noname 0.0590 4 N1 -0.8959 1.4141 0.3012 N.2 1 noname -0.2052 5 C3 -1.2881 -0.9919 0.7905 C.2 1 noname -0.0204 6 C4 -0.2978 2.5591 0.7605 C.2 1 noname 0.0687 7 C5 1.1054 3.6146 2.6167 C.2 1 noname 0.0403 8 C6 -2.0382 -1.2383 -0.3535 C.2 1 noname -0.0132 9 C7 -1.0421 -2.0186 1.6947 C.2 1 noname -0.0132 10 C8 -0.4168 3.7841 -0.0249 C.3 1 noname 0.0479 11 O1 0.7185 4.7966 2.4916 O.2 1 noname -0.2875 12 N2 2.1732 3.3361 3.3770 N.3 1 noname -0.0677 13 C9 -2.5422 -2.5112 -0.5934 C.2 1 noname -0.0155 14 C10 -1.5462 -3.2916 1.4548 C.2 1 noname -0.0155 15 C11 2.8602 4.3763 4.0358 C.3 1 noname 0.0281 16 C12 -2.2962 -3.5379 0.3107 C.2 1 noname 0.0068 17 C13 3.9766 3.8186 4.7937 C.2 1 noname -0.0584 18 C14 -2.8256 -4.8750 0.0588 C.3 1 noname 0.4161 19 C15 4.8047 4.6577 5.5301 C.2 1 noname -0.0429 20 C16 4.2113 2.4487 4.7788 C.2 1 noname -0.0429 21 F1 -1.9120 -5.6000 -0.6618 F 1 noname -0.1661 22 F2 -3.9942 -4.7775 -0.6516 F 1 noname -0.1661 23 F3 -3.0679 -5.5031 1.2531 F 1 noname -0.1661 24 C17 5.8675 4.1268 6.2516 C.2 1 noname -0.0266 25 C18 5.2742 1.9178 5.5003 C.2 1 noname -0.0266 26 C19 6.1023 2.7568 6.2367 C.2 1 noname 0.0012 27 O2 7.1345 2.2412 6.9375 O.3 1 noname -0.2636 28 C20 8.2937 2.2086 6.1179 C.3 1 noname 0.1542 29 C21 9.4100 1.6510 6.8757 C.2 1 noname 0.1517 30 C22 8.6411 3.6295 5.6691 C.3 1 noname -0.0258 31 C23 8.0253 1.3371 4.8894 C.3 1 noname -0.0258 32 O3 9.9792 0.6120 6.4769 O.2 1 noname -0.2440 33 O4 9.8276 2.2575 8.0072 O.3 1 noname -0.2096 34 H1 -2.2311 -0.4332 -1.0626 H 1 noname 0.0630 35 H2 -0.4540 -1.8255 2.5918 H 1 noname 0.0630 36 H3 -0.4999 4.6392 0.6460 H 1 noname 0.0296 37 H4 0.4661 3.9000 -0.6535 H 1 noname 0.0296 38 H5 -1.3055 3.7278 -0.6535 H 1 noname 0.0296 39 H6 2.4525 2.3683 3.4514 H 1 noname 0.1317 40 H7 -3.1304 -2.7044 -1.4906 H 1 noname 0.0629 41 H8 -1.3533 -4.0967 2.1638 H 1 noname 0.0629 42 H9 3.2811 5.0062 3.2522 H 1 noname 0.0483 43 H10 2.1569 4.7972 4.7544 H 1 noname 0.0483 44 H11 4.6206 5.7320 5.5418 H 1 noname 0.0626 45 H12 3.5619 1.7907 4.2013 H 1 noname 0.0626 46 H13 6.5169 4.7848 6.8291 H 1 noname 0.0650 47 H14 5.4582 0.8435 5.4886 H 1 noname 0.0650 48 H15 8.7951 4.2597 6.5450 H 1 noname 0.0265 49 H16 9.5523 3.6091 5.0713 H 1 noname 0.0265 50 H17 7.8232 4.0319 5.0713 H 1 noname 0.0265 51 H18 8.0865 0.2855 5.1696 H 1 noname 0.0265 52 H19 7.0296 1.5524 4.5016 H 1 noname 0.0265 53 H20 8.7686 1.5524 4.1217 H 1 noname 0.0265 54 H21 10.0674 1.5926 8.6569 H 1 noname 0.2214 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 9 14 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 28 30 1 33 28 31 1 34 29 32 2 35 29 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 19 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 30 48 1 51 30 49 1 52 30 50 1 53 31 51 1 54 31 52 1 55 31 53 1 56 33 54 1 @SUBSTRUCTURE 1 noname 1