@MOLECULE 76956443 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 -2.6167 1.7923 -11.1093 F 1 noname -0.1655 2 O1 0.8826 1.4725 -6.0479 O.3 1 noname -0.3883 3 O2 1.1559 -4.3654 1.9221 O.3 1 noname -0.2750 4 N1 -0.6824 -0.6596 -1.6315 N.3 1 noname -0.3007 5 N2 -0.1750 -2.1530 0.7284 N.3 1 noname -0.1221 6 C1 0.0713 -1.9349 -1.8276 C.3 1 noname 0.0115 7 C2 -1.6481 -0.5495 -0.4739 C.3 1 noname 0.0115 8 C3 0.5138 -2.6024 -0.4738 C.3 1 noname 0.0160 9 C4 -1.5564 -1.6999 0.5740 C.3 1 noname 0.0160 10 C5 -1.3669 -0.3023 -2.8729 C.3 1 noname -0.0016 11 C6 -0.3365 -0.1192 -3.9890 C.3 1 noname -0.0376 12 C7 -1.0528 0.2548 -5.2881 C.3 1 noname -0.0215 13 C8 0.4827 -2.0515 1.9555 C.2 1 noname -0.0066 14 C9 -0.0224 0.4378 -6.4042 C.3 1 noname 0.0791 15 C10 1.1697 -3.1697 2.5487 C.2 1 noname -0.0131 16 C11 0.4913 -0.7782 2.6401 C.2 1 noname -0.0589 17 C12 -0.7059 0.7947 -7.6440 C.2 1 noname -0.0450 18 C13 1.8641 -3.0350 3.7867 C.2 1 noname -0.0349 19 C14 1.1716 -0.6195 3.8787 C.2 1 noname -0.0753 20 C15 1.8547 -1.7596 4.4272 C.2 1 noname -0.0825 21 C16 0.0278 1.0133 -8.8041 C.2 1 noname -0.0326 22 C17 -2.0905 0.9159 -7.6641 C.2 1 noname -0.0326 23 C18 -0.6230 1.3531 -9.9844 C.2 1 noname -0.0050 24 C19 -2.7413 1.2557 -8.8444 C.2 1 noname -0.0050 25 C20 -2.0075 1.4743 -10.0046 C.2 1 noname 0.0234 26 C21 0.0362 -5.1185 2.3641 C.3 1 noname 0.0424 27 H1 -0.5414 -2.6354 -2.3949 H 1 noname 0.0444 28 H2 0.9203 -1.7711 -2.4913 H 1 noname 0.0444 29 H3 -2.6671 -0.4862 -0.8557 H 1 noname 0.0444 30 H4 -1.4463 0.4134 -0.0047 H 1 noname 0.0444 31 H5 -2.1789 -2.5349 0.2524 H 1 noname 0.0448 32 H6 -1.9542 -1.3449 1.5247 H 1 noname 0.0448 33 H7 0.4283 -3.6858 -0.5580 H 1 noname 0.0448 34 H8 1.5713 -2.4106 -0.2927 H 1 noname 0.0448 35 H9 -2.0615 -1.0965 -3.1464 H 1 noname 0.0430 36 H10 -1.9167 0.6280 -2.7298 H 1 noname 0.0430 37 H11 0.2133 -1.0495 -4.1320 H 1 noname 0.0280 38 H12 0.3582 0.6750 -3.7155 H 1 noname 0.0280 39 H13 -1.7474 -0.5394 -5.5617 H 1 noname 0.0297 40 H14 -1.6026 1.1850 -5.1451 H 1 noname 0.0297 41 H15 0.5274 -0.4924 -6.5473 H 1 noname 0.0651 42 H16 0.0027 0.0173 2.2290 H 1 noname 0.0640 43 H17 2.3536 -3.8274 4.2026 H 1 noname 0.0650 44 H18 1.1750 0.2776 4.3642 H 1 noname 0.0623 45 H19 0.3882 2.3089 -5.9193 H 1 noname 0.2109 46 H20 1.0438 0.9244 -8.7893 H 1 noname 0.0627 47 H21 -2.6290 0.7555 -6.8128 H 1 noname 0.0627 48 H22 2.3532 -1.6525 5.3106 H 1 noname 0.0623 49 H23 -0.0845 1.5135 -10.8357 H 1 noname 0.0653 50 H24 -3.7573 1.3446 -8.8593 H 1 noname 0.0653 51 H25 0.0250 -6.0840 1.8582 H 1 noname 0.0535 52 H26 -0.8807 -4.5764 2.1326 H 1 noname 0.0535 53 H27 0.1046 -5.2734 3.4409 H 1 noname 0.0535 @BOND 1 1 25 1 2 14 2 1 3 2 45 1 4 3 15 1 5 3 26 1 6 4 6 1 7 4 7 1 8 4 10 1 9 5 8 1 10 5 9 1 11 5 13 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 33 1 19 8 34 1 20 9 31 1 21 9 32 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 14 1 29 12 39 1 30 12 40 1 31 13 15 1 32 13 16 2 33 14 17 1 34 14 41 1 35 15 18 2 36 16 19 1 37 16 42 1 38 17 21 2 39 17 22 1 40 18 20 1 41 18 43 1 42 19 20 2 43 19 44 1 44 20 48 1 45 21 23 1 46 21 46 1 47 22 24 2 48 22 47 1 49 23 25 2 50 23 49 1 51 24 25 1 52 24 50 1 53 26 51 1 54 26 52 1 55 26 53 1 @SUBSTRUCTURE 1 noname 1