@MOLECULE DB01185 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 3.0595 0.5365 0.9784 F 1 noname -0.2395 2 C1 2.7234 0.6901 -0.3703 C.3 1 noname 0.1484 3 C2 2.6415 -0.7940 -0.9872 C.3 1 noname 0.0262 4 C3 3.8964 1.6175 -0.9041 C.3 1 noname 0.0899 5 C4 1.3064 1.4205 -0.4763 C.3 1 noname 0.0001 6 C5 1.4110 -1.4939 -0.4866 C.2 1 noname -0.0321 7 C6 3.9422 -1.6684 -0.7049 C.3 1 noname -0.0337 8 C7 2.5031 -0.7923 -2.5362 C.3 1 noname -0.0527 9 O1 3.9021 1.7689 -2.3221 O.3 1 noname -0.3896 10 C8 3.8622 3.0672 -0.3071 C.3 1 noname -0.0154 11 C9 1.3454 2.8552 0.1292 C.3 1 noname -0.0270 12 C10 0.2022 0.6027 0.2461 C.3 1 noname -0.0432 13 C11 1.3421 -2.7958 -0.1662 C.2 1 noname 0.0236 14 C12 0.1155 -0.8375 -0.3008 C.3 1 noname -0.0305 15 C13 3.7399 -3.2217 -0.8522 C.3 1 noname 0.0111 16 C14 2.4816 3.7953 -0.3633 C.3 1 noname 0.0018 17 C15 0.0867 3.7351 0.3474 C.3 1 noname -0.0467 18 C16 2.4372 -3.7528 -0.2043 C.2 1 noname 0.0938 19 C17 2.2391 4.9512 0.6917 C.3 1 noname 0.0678 20 C18 2.3060 4.3141 -1.8443 C.3 1 noname -0.0565 21 C19 0.6989 5.0668 0.8345 C.3 1 noname -0.0236 22 O2 2.3348 -4.9128 0.2502 O.2 1 noname -0.3011 23 O3 2.8307 6.1870 0.3108 O.3 1 noname -0.3895 24 C20 2.7627 4.8200 2.1456 C.3 1 noname -0.0355 25 H1 4.8271 1.0956 -0.6817 H 1 noname 0.0634 26 H2 1.0474 1.5042 -1.5318 H 1 noname 0.0340 27 H3 4.6585 -1.3955 -1.4799 H 1 noname 0.0281 28 H4 4.1873 -1.5072 0.3449 H 1 noname 0.0281 29 H5 2.4707 -1.8196 -2.8992 H 1 noname 0.0240 30 H6 1.5844 -0.2781 -2.8183 H 1 noname 0.0240 31 H7 3.3573 -0.2781 -2.9767 H 1 noname 0.0240 32 H8 3.9038 0.9029 -2.7363 H 1 noname 0.2105 33 H9 4.0827 2.9500 0.7539 H 1 noname 0.0301 34 H10 4.5250 3.6579 -0.9395 H 1 noname 0.0301 35 H11 1.5262 2.4240 1.1138 H 1 noname 0.0313 36 H12 0.5141 0.5151 1.2868 H 1 noname 0.0274 37 H13 -0.7464 1.0797 -0.0003 H 1 noname 0.0274 38 H14 0.3397 -3.0928 0.1424 H 1 noname 0.0659 39 H15 -0.3048 -0.7670 -1.3041 H 1 noname 0.0313 40 H16 -0.3888 -1.4322 0.4608 H 1 noname 0.0313 41 H17 3.6327 -3.4125 -1.9200 H 1 noname 0.0350 42 H18 4.5529 -3.6865 -0.2945 H 1 noname 0.0350 43 H19 -0.3824 3.9095 -0.6209 H 1 noname 0.0271 44 H20 -0.4936 3.3074 1.1650 H 1 noname 0.0271 45 H21 2.2259 3.4629 -2.5204 H 1 noname 0.0237 46 H22 1.4017 4.9188 -1.9127 H 1 noname 0.0237 47 H23 3.1693 4.9188 -2.1222 H 1 noname 0.0237 48 H24 0.3674 5.8436 0.1455 H 1 noname 0.0296 49 H25 0.4780 5.1516 1.8985 H 1 noname 0.0296 50 H26 3.0685 6.6838 1.0971 H 1 noname 0.2108 51 H27 2.8559 3.7653 2.4044 H 1 noname 0.0260 52 H28 3.7374 5.3012 2.2256 H 1 noname 0.0260 53 H29 2.0627 5.3012 2.8286 H 1 noname 0.0260 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 2 13 6 14 1 14 7 15 1 15 10 16 1 16 11 17 1 17 11 16 1 18 12 14 1 19 13 18 1 20 15 18 1 21 16 19 1 22 16 20 1 23 17 21 1 24 18 22 2 25 19 23 1 26 19 24 1 27 19 21 1 28 4 25 1 29 5 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 24 53 1 @SUBSTRUCTURE 1 noname 1