@MOLECULE 50341225 51 56 1 SMALL USER_CHARGES @ATOM 1 F1 5.5069 -3.3139 1.8782 F 1 noname -0.1586 2 C1 4.4866 -2.6052 1.4918 C.2 1 noname 0.0600 3 C2 4.0673 -1.4992 2.3094 C.2 1 noname 0.0491 4 C3 3.8302 -2.9589 0.2728 C.2 1 noname 0.0100 5 C4 2.9386 -0.7170 1.8739 C.2 1 noname 0.0215 6 C5 4.7676 -1.1772 3.5494 C.3 1 noname 0.4189 7 C6 2.7551 -2.1186 -0.1643 C.2 1 noname -0.0101 8 C7 2.2938 -0.9574 0.5857 C.2 1 noname -0.0114 9 F2 6.0796 -0.8917 3.2724 F 1 noname -0.1660 10 F3 4.7032 -2.2488 4.4022 F 1 noname -0.1660 11 F4 4.1775 -0.0887 4.1381 F 1 noname -0.1660 12 N1 1.3711 -0.0166 0.0461 N.3 1 noname -0.1150 13 C8 -0.0268 -0.1432 -0.1331 C.2 1 noname 0.0144 14 C9 1.9708 1.2124 -0.2157 C.2 1 noname 0.1014 15 C10 -0.8101 -1.3428 -0.2690 C.2 1 noname 0.0165 16 C11 -0.8055 1.0837 -0.2231 C.2 1 noname 0.0113 17 O1 3.2182 1.2569 -0.2821 O.2 1 noname -0.2762 18 C12 1.2491 2.4144 -0.4110 C.2 1 noname 0.0510 19 C13 -2.2531 -1.2934 -0.3029 C.2 1 noname 0.0401 20 C14 -0.2438 -2.6078 -0.4827 C.2 1 noname -0.0116 21 C15 -2.2206 1.1087 -0.1815 C.2 1 noname 0.0094 22 C16 -0.1592 2.3430 -0.3497 C.2 1 noname 0.0024 23 N2 -2.8725 -0.0853 -0.2095 N.2 1 noname -0.2436 24 C17 -3.0989 -2.4285 -0.5123 C.2 1 noname -0.0082 25 C18 -1.0013 -3.7608 -0.8334 C.2 1 noname -0.0331 26 C19 -2.4313 -3.6489 -0.7807 C.2 1 noname -0.0284 27 C20 -0.2975 -4.9424 -1.3103 C.2 1 noname -0.0129 28 C21 -0.8661 -6.2572 -1.2527 C.2 1 noname 0.0035 29 C22 1.0231 -4.8690 -1.9176 C.2 1 noname -0.0214 30 N3 -0.1531 -7.3327 -1.7339 N.2 1 noname -0.2447 31 C23 1.7627 -5.9742 -2.4100 C.2 1 noname 0.0063 32 C24 1.1053 -7.2284 -2.2820 C.2 1 noname 0.0246 33 C25 3.1510 -5.9183 -2.4519 C.2 1 noname -0.0398 34 C26 1.7550 -8.3804 -2.7095 C.2 1 noname -0.0164 35 C27 3.8965 -7.0885 -2.3687 C.2 1 noname -0.0589 36 C28 3.2026 -8.3209 -2.7375 C.2 1 noname -0.0523 37 H1 4.1372 -3.8339 -0.3001 H 1 noname 0.0653 38 H2 2.5662 0.0698 2.5299 H 1 noname 0.0646 39 H3 2.2683 -2.3731 -1.1058 H 1 noname 0.0640 40 H4 1.7584 3.3591 -0.6013 H 1 noname 0.0675 41 H5 0.8366 -2.6994 -0.3709 H 1 noname 0.0636 42 H6 -2.7982 2.0316 -0.1288 H 1 noname 0.0846 43 H7 -0.7472 3.2594 -0.4000 H 1 noname 0.0631 44 H8 -4.1863 -2.3671 -0.4700 H 1 noname 0.0645 45 H9 -3.0411 -4.5357 -0.9532 H 1 noname 0.0629 46 H10 -1.8563 -6.4421 -0.8363 H 1 noname 0.0846 47 H11 1.5032 -3.8950 -2.0126 H 1 noname 0.0636 48 H12 3.6550 -4.9569 -2.5501 H 1 noname 0.0629 49 H13 1.1771 -9.2581 -2.9990 H 1 noname 0.0645 50 H14 4.9355 -7.0437 -2.0423 H 1 noname 0.0622 51 H15 3.7693 -9.2028 -3.0359 H 1 noname 0.0623 @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 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 18 22 2 24 19 23 1 25 19 24 2 26 20 25 1 27 21 23 2 28 24 26 1 29 25 27 1 30 25 26 2 31 27 28 1 32 27 29 2 33 28 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 31 32 1 38 32 34 2 39 33 35 1 40 34 36 1 41 35 36 2 42 4 37 1 43 5 38 1 44 7 39 1 45 18 40 1 46 20 41 1 47 21 42 1 48 22 43 1 49 24 44 1 50 26 45 1 51 28 46 1 52 29 47 1 53 33 48 1 54 34 49 1 55 35 50 1 56 36 51 1 @SUBSTRUCTURE 1 noname 1