@MOLECULE 76970140 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 -5.0591 2.1257 0.6507 F 1 noname -0.1641 2 O1 -3.9311 5.9644 -2.1394 O.2 1 noname -0.2891 3 O2 -1.5269 6.8495 -5.2192 O.3 1 noname -0.2151 4 O3 -3.5627 7.2574 -4.3463 O.2 1 noname -0.2535 5 N1 -1.9854 2.8852 -3.8794 N.3 1 noname 0.0442 6 N2 -3.8372 -0.0940 -0.3971 N.3 1 noname -0.1135 7 N3 -5.9708 -1.5856 0.7525 N.3 1 noname -0.3116 8 C1 -1.2831 1.8240 -4.4867 C.3 1 noname -0.0155 9 C2 0.1459 1.7802 -3.9417 C.3 1 noname -0.0458 10 C3 -0.1292 2.3864 -5.3193 C.3 1 noname -0.0458 11 C4 -2.6717 2.6357 -2.7138 C.2 1 noname -0.0078 12 C5 -1.9526 4.1242 -4.4808 C.2 1 noname -0.0020 13 C6 -3.3788 3.7249 -2.0873 C.2 1 noname -0.0406 14 C7 -3.6229 1.1771 -0.9697 C.2 1 noname 0.0344 15 C8 -2.7669 1.3376 -2.1289 C.2 1 noname -0.0470 16 C9 -4.3105 -1.2409 -1.1968 C.3 1 noname 0.0184 17 C10 -5.3967 -2.1584 -0.5072 C.3 1 noname 0.0172 18 C11 -3.7554 -0.3063 1.0408 C.3 1 noname 0.0158 19 C12 -4.1756 3.6017 -0.9304 C.2 1 noname 0.0327 20 C13 -5.1647 -0.6718 1.6120 C.3 1 noname 0.0087 21 C14 -2.6286 5.2193 -3.8926 C.2 1 noname 0.1012 22 C15 -3.3373 5.0087 -2.6839 C.2 1 noname 0.0944 23 C16 -4.3044 2.3065 -0.3935 C.2 1 noname 0.0011 24 C17 -6.5264 -2.4446 -1.4985 C.3 1 noname -0.0485 25 C18 -4.8318 4.7553 -0.3219 C.3 1 noname 0.0243 26 C19 -2.5981 6.4750 -4.4880 C.2 1 noname 0.1174 27 H1 -1.5016 0.7955 -4.1995 H 1 noname 0.0352 28 H2 -0.1241 3.4739 -5.2453 H 1 noname 0.0273 29 H3 0.4852 1.8212 -6.0201 H 1 noname 0.0273 30 H4 0.2817 2.5797 -3.2135 H 1 noname 0.0273 31 H5 0.6378 0.8078 -3.9170 H 1 noname 0.0273 32 H6 -1.4393 4.2526 -5.3529 H 1 noname 0.0635 33 H7 -4.6910 -0.8841 -2.1539 H 1 noname 0.0450 34 H8 -3.4581 -1.8750 -1.4405 H 1 noname 0.0450 35 H9 -2.2492 0.5476 -2.5142 H 1 noname 0.0647 36 H10 -4.8803 -3.0732 -0.2164 H 1 noname 0.0475 37 H11 -3.3927 0.6018 1.5222 H 1 noname 0.0448 38 H12 -3.1311 -1.1836 1.2103 H 1 noname 0.0448 39 H13 -5.7287 0.2418 1.7999 H 1 noname 0.0441 40 H14 -4.9832 -1.1531 2.5730 H 1 noname 0.0441 41 H15 -6.3565 -2.3395 1.3247 H 1 noname 0.1225 42 H16 -6.1086 -2.8613 -2.4150 H 1 noname 0.0247 43 H17 -7.2230 -3.1586 -1.0593 H 1 noname 0.0247 44 H18 -7.0523 -1.5177 -1.7276 H 1 noname 0.0247 45 H19 -5.9104 4.5984 -0.3158 H 1 noname 0.0281 46 H20 -4.5982 5.6514 -0.8969 H 1 noname 0.0281 47 H21 -4.4767 4.8775 0.7014 H 1 noname 0.0281 48 H22 -1.6377 7.4737 -5.9665 H 1 noname 0.2216 @BOND 1 1 23 1 2 2 22 2 3 3 26 1 4 3 48 1 5 4 26 2 6 5 8 1 7 5 11 1 8 5 12 1 9 6 14 1 10 6 16 1 11 6 18 1 12 7 17 1 13 7 20 1 14 7 41 1 15 8 9 1 16 8 10 1 17 8 27 1 18 9 10 1 19 9 30 1 20 9 31 1 21 10 28 1 22 10 29 1 23 11 13 1 24 11 15 2 25 12 21 2 26 12 32 1 27 13 19 2 28 13 22 1 29 14 15 1 30 14 23 2 31 15 35 1 32 16 17 1 33 16 33 1 34 16 34 1 35 17 24 1 36 17 36 1 37 18 20 1 38 18 37 1 39 18 38 1 40 19 23 1 41 19 25 1 42 20 39 1 43 20 40 1 44 21 22 1 45 21 26 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 @SUBSTRUCTURE 1 noname 1