@MOLECULE 136455 48 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.9626 -4.1268 2.0922 S.3 1 noname -0.1958 2 C1 1.3811 -4.5466 0.4835 C.2 1 noname 0.0800 3 C2 3.6880 -4.0275 1.7370 C.2 1 noname 0.0344 4 N1 2.5220 -4.7034 -0.2275 N.2 1 noname -0.2075 5 C3 0.0196 -4.4032 -0.0802 C.3 1 noname 0.1017 6 C4 3.7070 -4.4345 0.3928 C.2 1 noname 0.0356 7 N2 -0.0155 -3.2225 -0.8724 N.3 1 noname -0.0668 8 C5 -0.3530 -5.4688 -1.1309 C.3 1 noname 0.0808 9 C6 4.9705 -4.5673 -0.3267 C.3 1 noname 0.0382 10 C7 -0.3095 -1.9495 -0.4091 C.2 1 noname 0.0804 11 C8 0.1893 -3.5934 -2.2369 C.2 1 noname 0.1416 12 O1 -0.5516 -4.7984 -2.3809 O.3 1 noname -0.1843 13 N3 -1.1100 -1.8126 0.6993 N.2 1 noname -0.1904 14 C9 0.1591 -0.7681 -1.0701 C.2 1 noname 0.0221 15 O2 0.8639 -2.9965 -3.1036 O.2 1 noname -0.2289 16 C10 -1.5099 -0.5757 1.1340 C.2 1 noname 0.0214 17 C11 -0.2641 0.4941 -0.5951 C.2 1 noname -0.0349 18 N4 -1.0989 0.5323 0.4781 N.3 1 noname -0.0572 19 C12 -2.3386 -0.1738 2.1808 C.2 1 noname 0.0614 20 N5 -1.6119 1.5909 1.0142 N.2 1 noname -0.2970 21 C13 -2.9938 -0.9975 3.1441 C.2 1 noname -0.0041 22 C14 -2.3797 1.2306 2.0557 C.2 1 noname 0.0444 23 C15 -3.8176 -0.3864 4.1527 C.2 1 noname 0.0262 24 C16 -2.7950 -2.4130 3.0683 C.2 1 noname -0.0277 25 C17 -4.4370 -1.1950 5.1191 C.2 1 noname 0.0652 26 C18 -3.4017 -3.2313 4.0234 C.2 1 noname 0.0010 27 F1 -5.1828 -0.6880 6.0569 F 1 noname -0.1578 28 C19 -4.2080 -2.6015 5.0219 C.2 1 noname 0.0404 29 C20 -4.9732 -3.4798 5.8074 C.2 1 noname 0.0921 30 N6 -4.7417 -4.8051 5.9209 N.2 1 noname -0.2705 31 N7 -6.1833 -3.1788 6.3099 N.2 1 noname -0.1846 32 N8 -5.8565 -5.3325 6.2808 N.3 1 noname -0.0026 33 C21 -6.7536 -4.3677 6.5243 C.2 1 noname -0.0102 34 H1 4.6014 -3.7564 2.2664 H 1 noname 0.0759 35 H2 -0.6317 -4.3837 0.7936 H 1 noname 0.0578 36 H3 0.5067 -6.1229 -1.2761 H 1 noname 0.0595 37 H4 -1.3207 -5.8922 -0.8621 H 1 noname 0.0595 38 H5 5.7886 -4.6533 0.3885 H 1 noname 0.0296 39 H6 4.9401 -5.4590 -0.9528 H 1 noname 0.0296 40 H7 5.1261 -3.6888 -0.9528 H 1 noname 0.0296 41 H8 0.8312 -0.8289 -1.9261 H 1 noname 0.0670 42 H9 0.0512 1.4315 -1.0533 H 1 noname 0.0815 43 H10 -2.9282 1.9385 2.6770 H 1 noname 0.0864 44 H11 -3.9728 0.6920 4.1848 H 1 noname 0.0660 45 H12 -2.1845 -2.8657 2.2870 H 1 noname 0.0629 46 H13 -3.2530 -4.3106 3.9909 H 1 noname 0.0631 47 H14 -6.0018 -6.3289 6.3586 H 1 noname 0.1766 48 H15 -7.7833 -4.5248 6.8456 H 1 noname 0.1028 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 5 2 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 1 13 10 13 2 14 10 14 1 15 11 15 2 16 11 12 1 17 13 16 1 18 14 17 2 19 16 18 1 20 16 19 2 21 17 18 1 22 18 20 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 33 1 39 3 34 1 40 5 35 1 41 8 36 1 42 8 37 1 43 9 38 1 44 9 39 1 45 9 40 1 46 14 41 1 47 17 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 26 46 1 52 32 47 1 53 33 48 1 @SUBSTRUCTURE 1 noname 1