@MOLECULE 136491 49 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.0909 -0.4628 7.2443 F 1 noname -0.1578 2 C1 2.4797 0.3064 6.2697 C.2 1 noname 0.0652 3 C2 3.7136 1.0304 6.3461 C.2 1 noname 0.0404 4 C3 1.6981 0.4548 5.1010 C.2 1 noname 0.0262 5 C4 4.4054 1.1215 7.5620 C.2 1 noname 0.0921 6 C5 4.2076 1.8614 5.2908 C.2 1 noname 0.0010 7 C6 2.1650 1.3138 4.0426 C.2 1 noname -0.0041 8 N1 5.6429 1.6231 7.7219 N.2 1 noname -0.2705 9 N2 3.8379 0.9745 8.7668 N.2 1 noname -0.1846 10 C7 3.4176 2.0058 4.1364 C.2 1 noname -0.0277 11 C8 1.3881 1.4769 2.8593 C.2 1 noname 0.0614 12 N3 5.8157 1.8484 8.9763 N.3 1 noname -0.0026 13 C9 4.7204 1.4599 9.6461 C.2 1 noname -0.0102 14 C10 1.7109 2.2003 1.7085 C.2 1 noname 0.0214 15 C11 0.1282 0.9532 2.5426 C.2 1 noname 0.0444 16 N4 2.8211 2.8879 1.3558 N.2 1 noname -0.1908 17 N5 0.6840 2.1269 0.8390 N.3 1 noname -0.0575 18 N6 -0.2415 1.3842 1.3211 N.2 1 noname -0.2970 19 C12 2.9068 3.5099 0.1280 C.2 1 noname 0.0802 20 C13 0.6582 2.7486 -0.3807 C.2 1 noname -0.0350 21 N7 4.0700 4.2001 -0.1250 N.3 1 noname -0.0687 22 C14 1.8074 3.4728 -0.7784 C.2 1 noname 0.0217 23 C15 4.8401 4.8621 0.8484 C.2 1 noname 0.1406 24 C16 4.8038 4.2158 -1.3301 C.3 1 noname 0.0759 25 O1 4.5040 5.7275 1.6855 O.2 1 noname -0.2292 26 O2 6.1116 4.2665 0.6096 O.3 1 noname -0.1847 27 C17 4.5813 5.5499 -2.0453 C.3 1 noname 0.0732 28 C18 6.2383 4.1506 -0.8085 C.3 1 noname 0.0769 29 O3 5.3198 5.5658 -3.2580 O.3 1 noname -0.3798 30 C19 3.0924 5.7218 -2.3526 C.3 1 noname -0.0370 31 C20 5.1134 6.8040 -3.9218 C.3 1 noname 0.0360 32 H1 0.7536 -0.0829 5.0175 H 1 noname 0.0660 33 H2 5.1666 2.3743 5.3647 H 1 noname 0.0631 34 H3 3.7709 2.6444 3.3268 H 1 noname 0.0629 35 H4 6.6554 2.2548 9.3634 H 1 noname 0.1766 36 H5 4.5722 1.5273 10.7239 H 1 noname 0.1028 37 H6 -0.4827 0.2980 3.1636 H 1 noname 0.0864 38 H7 -0.2326 2.6709 -1.0040 H 1 noname 0.0815 39 H8 1.8441 3.9807 -1.7422 H 1 noname 0.0670 40 H9 4.4935 3.4027 -1.9863 H 1 noname 0.0529 41 H10 4.9658 6.3847 -1.4592 H 1 noname 0.0617 42 H11 6.6402 3.1572 -1.0079 H 1 noname 0.0591 43 H12 6.7769 5.0349 -1.1491 H 1 noname 0.0591 44 H13 2.5338 5.7863 -1.4188 H 1 noname 0.0257 45 H14 2.9434 6.6349 -2.9289 H 1 noname 0.0257 46 H15 2.7393 4.8667 -2.9289 H 1 noname 0.0257 47 H16 4.9815 7.5947 -3.1832 H 1 noname 0.0529 48 H17 5.9779 7.0303 -4.5459 H 1 noname 0.0529 49 H18 4.2222 6.7375 -4.5459 H 1 noname 0.0529 @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 27 24 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 29 31 1 36 4 32 1 37 6 33 1 38 10 34 1 39 12 35 1 40 13 36 1 41 15 37 1 42 20 38 1 43 22 39 1 44 24 40 1 45 27 41 1 46 28 42 1 47 28 43 1 48 30 44 1 49 30 45 1 50 30 46 1 51 31 47 1 52 31 48 1 53 31 49 1 @SUBSTRUCTURE 1 noname 1