@MOLECULE 50145416 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 5.7266 4.8107 0.0325 S 1 noname -0.0820 2 O1 5.4147 4.5695 -1.5079 O.2 1 noname -0.1923 3 O2 7.0274 5.7139 0.1747 O.2 1 noname -0.1923 4 N1 5.9851 3.3334 0.7895 N.3 1 noname 0.0975 5 C1 4.3844 5.6117 0.7741 C.2 1 noname 0.0614 6 C2 7.1948 2.8650 0.4537 C.2 1 noname 0.0403 7 C3 4.3624 5.8011 2.1509 C.2 1 noname 0.1045 8 C4 3.3281 6.0658 -0.0069 C.2 1 noname 0.0438 9 C5 8.3634 3.1660 1.2053 C.2 1 noname 0.0651 10 C6 7.4013 2.0315 -0.6800 C.2 1 noname -0.0063 11 F1 5.3512 5.3761 2.8819 F 1 noname -0.1491 12 C7 3.2840 6.4446 2.7468 C.2 1 noname 0.0636 13 C8 2.2497 6.7093 0.5889 C.2 1 noname 0.0109 14 O3 8.2543 3.9518 2.2975 O.3 1 noname -0.2402 15 N2 9.6030 2.6809 0.8537 N.2 1 noname -0.2234 16 C9 8.6702 1.4939 -1.0983 C.2 1 noname -0.0194 17 C10 2.2277 6.8987 1.9658 C.2 1 noname 0.0640 18 C11 8.0072 3.1441 3.4390 C.3 1 noname 0.0441 19 C12 9.7896 1.8730 -0.2487 C.2 1 noname 0.0003 20 C13 8.7468 0.6366 -2.3016 C.2 1 noname -0.0355 21 F2 1.2183 7.5011 2.5235 F 1 noname -0.1601 22 C14 10.0236 0.1451 -2.6520 C.2 1 noname -0.0189 23 C15 7.6586 0.2417 -3.1652 C.2 1 noname -0.0331 24 C16 10.3186 -0.6890 -3.7621 C.2 1 noname 0.0143 25 C17 7.8314 -0.5954 -4.3132 C.2 1 noname -0.0094 26 C18 9.1644 -1.0393 -4.5802 C.2 1 noname 0.0373 27 C19 11.6595 -1.1683 -4.0775 C.2 1 noname -0.0114 28 N3 9.3916 -1.8459 -5.6696 N.2 1 noname -0.2441 29 C20 12.8951 -0.8593 -3.2960 C.2 1 noname 0.0165 30 C21 11.7345 -2.0045 -5.2511 C.2 1 noname -0.0161 31 C22 10.6103 -2.3445 -6.0461 C.2 1 noname -0.0018 32 C23 14.2090 -1.3484 -3.6327 C.2 1 noname 0.0487 33 C24 12.8703 -0.0328 -2.1224 C.2 1 noname 0.0082 34 N4 15.2789 -0.9998 -2.8403 N.2 1 noname -0.1778 35 C25 13.9739 0.3137 -1.3236 C.2 1 noname 0.0407 36 N5 15.1533 -0.2261 -1.7699 N.2 1 noname -0.1831 37 H1 5.4409 2.7562 1.4147 H 1 noname 0.1507 38 H2 3.3453 5.9172 -1.0866 H 1 noname 0.0641 39 H3 6.5203 1.7860 -1.2731 H 1 noname 0.0648 40 H4 3.2668 6.5932 3.8265 H 1 noname 0.0684 41 H5 1.4213 7.0654 -0.0235 H 1 noname 0.0653 42 H6 8.0676 2.0922 3.1597 H 1 noname 0.0535 43 H7 8.7519 3.3600 4.2050 H 1 noname 0.0535 44 H8 7.0123 3.3600 3.8284 H 1 noname 0.0535 45 H9 10.8082 1.5387 -0.4457 H 1 noname 0.0846 46 H10 10.8546 0.4351 -2.0091 H 1 noname 0.0636 47 H11 6.6525 0.5945 -2.9384 H 1 noname 0.0629 48 H12 6.9934 -0.8795 -4.9496 H 1 noname 0.0645 49 H13 12.7014 -2.4046 -5.5563 H 1 noname 0.0645 50 H14 10.6816 -2.9775 -6.9305 H 1 noname 0.0839 51 H15 14.3954 -1.9883 -4.4952 H 1 noname 0.0865 52 H16 11.9111 0.3752 -1.8037 H 1 noname 0.0646 53 H17 13.9198 0.9451 -0.4367 H 1 noname 0.0859 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 2 35 29 33 1 36 30 31 2 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 13 41 1 46 18 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 30 49 1 54 31 50 1 55 32 51 1 56 33 52 1 57 35 53 1 @SUBSTRUCTURE 1 noname 1