@MOLECULE 172311 56 58 1 SMALL USER_CHARGES @ATOM 1 F1 3.5520 1.3256 -0.3147 F 1 noname -0.1571 2 C1 2.2619 1.3147 -0.1471 C.2 1 noname 0.0632 3 C2 1.5293 2.5229 0.0723 C.2 1 noname 0.0391 4 C3 1.5139 0.0877 -0.1748 C.2 1 noname 0.0194 5 C4 2.2304 3.7227 0.1034 C.2 1 noname 0.0271 6 C5 0.1202 2.5598 0.2604 C.2 1 noname -0.0008 7 C6 0.0726 0.0394 0.0087 C.2 1 noname -0.0109 8 O1 1.6214 4.7977 0.2930 O.2 1 noname -0.2929 9 N1 3.5591 3.7270 -0.0699 N.3 1 noname -0.0748 10 C7 -0.5706 1.3225 0.2241 C.2 1 noname -0.0352 11 C8 -0.7199 -1.2220 -0.0168 C.2 1 noname -0.0056 12 C9 4.2703 4.9441 -0.0383 C.3 1 noname 0.0123 13 C10 -2.1726 -1.3057 0.1657 C.2 1 noname 0.0128 14 C11 -0.0326 -2.4806 -0.2355 C.2 1 noname -0.0214 15 C12 5.7591 4.6708 -0.2610 C.3 1 noname 0.0466 16 C13 -2.9601 -0.2916 0.3736 C.1 1 noname -0.0197 17 C14 -2.8779 -2.5391 0.1307 C.2 1 noname 0.0203 18 C15 -0.7709 -3.6875 -0.2624 C.2 1 noname -0.0096 19 C16 6.4955 5.9310 -0.2283 C.2 1 noname 0.1396 20 C17 -3.5544 0.7309 0.5513 C.1 1 noname -0.0302 21 N2 -2.1315 -3.6638 -0.0822 N.2 1 noname -0.2600 22 C18 -4.3252 -2.6013 0.3127 C.3 1 noname 0.0381 23 O2 7.7350 5.9350 -0.3900 O.2 1 noname -0.2541 24 O3 5.8378 7.0920 -0.0235 O.3 1 noname -0.2092 25 C19 -4.0758 1.8978 0.7256 C.2 1 noname -0.0362 26 C20 6.5540 8.3178 0.0082 C.3 1 noname 0.0453 27 C21 -4.5462 2.6455 -0.3872 C.2 1 noname 0.0136 28 C22 -4.2468 2.4255 2.0448 C.2 1 noname -0.0279 29 N3 -5.2120 3.8211 -0.1271 N.2 1 noname -0.2744 30 C23 -4.3312 2.1837 -1.7554 C.3 1 noname 0.0383 31 C24 -4.9394 3.6477 2.2918 C.2 1 noname -0.0443 32 C25 -5.4281 4.3218 1.1436 C.2 1 noname 0.0140 33 N4 -6.1117 5.4646 1.2929 N.3 1 noname -0.1210 34 H1 2.0602 -0.8408 -0.3413 H 1 noname 0.0660 35 H2 -0.4090 3.4984 0.4256 H 1 noname 0.0631 36 H3 4.0123 2.8370 -0.2202 H 1 noname 0.1313 37 H4 -1.6503 1.3596 0.3690 H 1 noname 0.0629 38 H5 3.8993 5.5172 -0.8881 H 1 noname 0.0438 39 H6 4.1428 5.3266 0.9744 H 1 noname 0.0438 40 H7 1.0470 -2.5198 -0.3808 H 1 noname 0.0645 41 H8 6.1183 4.0916 0.5897 H 1 noname 0.0386 42 H9 5.8748 4.2821 -1.2728 H 1 noname 0.0386 43 H10 -0.2846 -4.6495 -0.4242 H 1 noname 0.0839 44 H11 -4.5574 -2.6113 1.3776 H 1 noname 0.0296 45 H12 -4.7876 -1.7304 -0.1518 H 1 noname 0.0296 46 H13 -4.7112 -3.5087 -0.1518 H 1 noname 0.0296 47 H14 6.7257 8.6116 1.0438 H 1 noname 0.0536 48 H15 7.5115 8.1923 -0.4973 H 1 noname 0.0536 49 H16 5.9746 9.0903 -0.4973 H 1 noname 0.0536 50 H17 -3.8348 1.8769 2.8918 H 1 noname 0.0637 51 H18 -4.3282 1.0939 -1.7748 H 1 noname 0.0296 52 H19 -5.1317 2.5562 -2.3947 H 1 noname 0.0296 53 H20 -3.3733 2.5562 -2.1183 H 1 noname 0.0296 54 H21 -5.0862 4.0426 3.2971 H 1 noname 0.0656 55 H22 -5.6187 6.3443 1.3491 H 1 noname 0.1257 56 H23 -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 11 1 11 7 10 1 12 9 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 20 3 21 17 21 2 22 17 22 1 23 18 21 1 24 19 23 2 25 19 24 1 26 20 25 1 27 24 26 1 28 25 27 2 29 25 28 1 30 27 29 1 31 27 30 1 32 28 31 2 33 29 32 2 34 31 32 1 35 32 33 1 36 4 34 1 37 6 35 1 38 9 36 1 39 10 37 1 40 12 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 18 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 26 47 1 50 26 48 1 51 26 49 1 52 28 50 1 53 30 51 1 54 30 52 1 55 30 53 1 56 31 54 1 57 33 55 1 58 33 56 1 @SUBSTRUCTURE 1 noname 1