@MOLECULE 136458 51 56 1 SMALL USER_CHARGES @ATOM 1 F1 1.5325 -3.1681 4.0004 F 1 noname -0.1578 2 C1 1.9901 -2.0464 3.5260 C.2 1 noname 0.0652 3 C2 3.2317 -1.4970 3.9906 C.2 1 noname 0.0404 4 C3 1.2772 -1.3260 2.5318 C.2 1 noname 0.0262 5 C4 3.8607 -2.0261 5.1372 C.2 1 noname 0.0921 6 C5 3.8097 -0.3035 3.4525 C.2 1 noname 0.0010 7 C6 1.8124 -0.0910 2.0230 C.2 1 noname -0.0041 8 N1 5.1148 -1.7640 5.5513 N.2 1 noname -0.2705 9 N2 3.2443 -2.7357 6.0949 N.2 1 noname -0.1846 10 C7 3.0860 0.4032 2.4705 C.2 1 noname -0.0277 11 C8 1.0960 0.6804 1.0448 C.2 1 noname 0.0614 12 N3 5.2564 -2.2445 6.7381 N.3 1 noname -0.0026 13 C9 4.1164 -2.8490 7.1026 C.2 1 noname -0.0102 14 C10 1.4833 1.8450 0.4020 C.2 1 noname 0.0214 15 C11 -0.1830 0.4538 0.5070 C.2 1 noname 0.0444 16 N4 2.6318 2.5801 0.5023 N.2 1 noname -0.1906 17 N5 0.5020 2.2657 -0.4299 N.3 1 noname -0.0574 18 N6 -0.4865 1.4309 -0.3677 N.2 1 noname -0.2970 19 C12 2.7807 3.7480 -0.1985 C.2 1 noname 0.0803 20 C13 0.5702 3.3971 -1.1864 C.2 1 noname -0.0349 21 N7 4.0060 4.4024 -0.1036 N.3 1 noname -0.0678 22 C14 1.7353 4.1946 -1.0674 C.2 1 noname 0.0219 23 C15 4.8027 4.4282 1.0681 C.2 1 noname 0.1411 24 C16 4.8393 4.8834 -1.1665 C.3 1 noname 0.0764 25 O1 4.4748 4.7941 2.2175 O.2 1 noname -0.2290 26 O2 6.0681 3.9379 0.6260 O.3 1 noname -0.1844 27 C17 4.5973 4.2348 -2.4735 C.2 1 noname -0.0232 28 C18 6.2619 4.6924 -0.5718 C.3 1 noname 0.0785 29 C19 4.0807 5.0203 -3.5432 C.2 1 noname 0.0039 30 C20 4.7426 2.8191 -2.6610 C.2 1 noname -0.0346 31 N8 3.7638 4.3531 -4.7045 N.2 1 noname -0.2608 32 C21 4.4146 2.1464 -3.8745 C.2 1 noname -0.0321 33 C22 3.9242 2.9890 -4.8906 C.2 1 noname -0.0017 34 C23 3.5731 2.4065 -6.1825 C.3 1 noname 0.0311 35 H1 0.3290 -1.7170 2.1629 H 1 noname 0.0660 36 H2 4.7822 0.0603 3.7841 H 1 noname 0.0631 37 H3 3.5066 1.3219 2.0617 H 1 noname 0.0629 38 H4 6.1036 -2.1625 7.2818 H 1 noname 0.1766 39 H5 3.9307 -3.3468 8.0544 H 1 noname 0.1028 40 H6 -0.8536 -0.3737 0.7385 H 1 noname 0.0864 41 H7 -0.2585 3.6494 -1.8480 H 1 noname 0.0815 42 H8 1.8247 5.1250 -1.6281 H 1 noname 0.0670 43 H9 4.5706 5.9044 -1.4375 H 1 noname 0.0553 44 H10 6.8442 4.0602 -1.2421 H 1 noname 0.0594 45 H11 6.6504 5.6631 -0.2637 H 1 noname 0.0594 46 H12 3.9324 6.0980 -3.4751 H 1 noname 0.0842 47 H13 5.1240 2.2203 -1.8340 H 1 noname 0.0627 48 H14 4.5299 1.0716 -4.0144 H 1 noname 0.0641 49 H15 3.5932 1.3193 -6.1084 H 1 noname 0.0295 50 H16 2.5732 2.7328 -6.4685 H 1 noname 0.0295 51 H17 4.2908 2.7328 -6.9352 H 1 noname 0.0295 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 2 34 27 30 1 35 29 31 1 36 30 32 2 37 31 33 2 38 32 33 1 39 33 34 1 40 4 35 1 41 6 36 1 42 10 37 1 43 12 38 1 44 13 39 1 45 15 40 1 46 20 41 1 47 22 42 1 48 24 43 1 49 28 44 1 50 28 45 1 51 29 46 1 52 30 47 1 53 32 48 1 54 34 49 1 55 34 50 1 56 34 51 1 @SUBSTRUCTURE 1 noname 1