@MOLECULE 172229 47 49 1 SMALL USER_CHARGES @ATOM 1 F1 2.1855 3.6459 0.1014 F 1 noname -0.1573 2 C1 1.5293 2.5229 0.0723 C.2 1 noname 0.0626 3 C2 2.2619 1.3147 -0.1471 C.2 1 noname 0.0421 4 C3 0.1202 2.5598 0.2604 C.2 1 noname 0.0096 5 C4 3.6402 1.3264 -0.3261 C.2 1 noname 0.0295 6 C5 1.5139 0.0877 -0.1748 C.2 1 noname 0.0118 7 C6 -0.5706 1.3225 0.2241 C.2 1 noname -0.0145 8 O1 4.2549 0.2546 -0.5162 O.2 1 noname -0.2919 9 N1 4.3101 2.4865 -0.2950 N.3 1 noname -0.0695 10 C7 0.0726 0.0394 0.0087 C.2 1 noname -0.0286 11 C8 5.7083 2.4983 -0.4766 C.3 1 noname -0.0057 12 C9 3.6168 3.6954 -0.0807 C.3 1 noname -0.0057 13 C10 -0.7199 -1.2220 -0.0168 C.2 1 noname -0.0060 14 C11 -2.1726 -1.3057 0.1657 C.2 1 noname 0.0107 15 C12 -0.0326 -2.4806 -0.2355 C.2 1 noname -0.0233 16 C13 -2.9601 -0.2916 0.3736 C.1 1 noname -0.0200 17 C14 -2.8779 -2.5391 0.1307 C.2 1 noname 0.0199 18 C15 -0.7709 -3.6875 -0.2624 C.2 1 noname -0.0099 19 C16 -3.5544 0.7309 0.5513 C.1 1 noname -0.0287 20 N2 -2.1315 -3.6638 -0.0822 N.2 1 noname -0.2620 21 C17 -4.3252 -2.6013 0.3127 C.3 1 noname 0.0381 22 C18 -4.0758 1.8978 0.7256 C.2 1 noname -0.0258 23 C19 -4.5462 2.6455 -0.3872 C.2 1 noname 0.0129 24 C20 -4.2468 2.4255 2.0448 C.2 1 noname -0.0244 25 N3 -5.2120 3.8211 -0.1271 N.2 1 noname -0.2633 26 C21 -4.9394 3.6477 2.2918 C.2 1 noname -0.0315 27 C22 -5.4281 4.3218 1.1436 C.2 1 noname 0.0172 28 N4 -6.1117 5.4646 1.2929 N.3 1 noname -0.1209 29 H1 -0.4090 3.4984 0.4256 H 1 noname 0.0653 30 H2 2.0602 -0.8408 -0.3413 H 1 noname 0.0638 31 H3 -1.6503 1.3596 0.3690 H 1 noname 0.0630 32 H4 6.2010 2.5025 0.4957 H 1 noname 0.0399 33 H5 6.0100 1.6109 -1.0330 H 1 noname 0.0399 34 H6 5.9949 3.3908 -1.0330 H 1 noname 0.0399 35 H7 3.5158 3.8714 0.9903 H 1 noname 0.0399 36 H8 4.1713 4.5174 -0.5333 H 1 noname 0.0399 37 H9 2.6272 3.6319 -0.5333 H 1 noname 0.0399 38 H10 1.0470 -2.5198 -0.3808 H 1 noname 0.0645 39 H11 -0.2846 -4.6495 -0.4242 H 1 noname 0.0839 40 H12 -4.5574 -2.6113 1.3776 H 1 noname 0.0296 41 H13 -4.7876 -1.7304 -0.1518 H 1 noname 0.0296 42 H14 -4.7112 -3.5087 -0.1518 H 1 noname 0.0296 43 H15 -4.3995 2.3242 -1.4183 H 1 noname 0.0853 44 H16 -3.8348 1.8769 2.8918 H 1 noname 0.0637 45 H17 -5.0862 4.0426 3.2971 H 1 noname 0.0656 46 H18 -5.6187 6.3443 1.3491 H 1 noname 0.1257 47 H19 -7.1200 5.4463 1.3491 H 1 noname 0.1257 @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 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 3 20 17 20 2 21 17 21 1 22 18 20 1 23 19 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 4 29 1 32 6 30 1 33 7 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 15 38 1 41 18 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 24 44 1 47 26 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1