@MOLECULE 50328597 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 -14.3506 -1.9990 0.5278 S 1 noname -0.0432 2 O1 -14.9937 -3.0595 1.5228 O.2 1 noname -0.1910 3 O2 -15.4545 -0.9386 0.0977 O.2 1 noname -0.1910 4 N1 -13.7724 -2.7902 -0.8367 N.3 1 noname 0.0813 5 C1 -12.9925 -1.1512 1.3504 C.3 1 noname 0.0605 6 C2 -12.8993 -1.9993 -1.4753 C.2 1 noname -0.0214 7 C3 -13.3989 -1.1103 -2.4809 C.2 1 noname -0.0417 8 C4 -11.5246 -2.0868 -1.1187 C.2 1 noname -0.0417 9 C5 -12.4434 -0.2563 -3.1333 C.2 1 noname -0.0442 10 C6 -10.6098 -1.2210 -1.7910 C.2 1 noname -0.0442 11 C7 -11.0201 -0.2659 -2.8098 C.2 1 noname -0.0541 12 C8 -10.0260 0.7076 -3.3858 C.2 1 noname -0.0347 13 C9 -8.6539 0.7615 -2.9108 C.2 1 noname -0.0161 14 C10 -10.3888 1.7414 -4.3301 C.2 1 noname -0.0329 15 C11 -7.7227 1.7927 -3.2473 C.2 1 noname 0.0160 16 C12 -9.4922 2.7417 -4.8096 C.2 1 noname -0.0093 17 C13 -6.4482 2.0883 -2.5791 C.2 1 noname 0.0141 18 C14 -8.1662 2.7058 -4.2747 C.2 1 noname 0.0355 19 N2 -5.9222 1.5938 -1.3621 N.3 1 noname -0.1193 20 C15 -5.6490 3.1215 -3.1988 C.2 1 noname 0.0113 21 N3 -7.3237 3.6548 -4.7676 N.2 1 noname -0.2441 22 C16 -4.6976 2.0121 -0.8282 C.2 1 noname 0.1011 23 C17 -6.5603 0.6795 -0.5820 C.2 1 noname -0.0396 24 C18 -6.0769 3.8768 -4.2962 C.2 1 noname 0.0092 25 C19 -4.3942 3.5053 -2.6732 C.2 1 noname 0.0024 26 O3 -4.3141 1.5381 0.2630 O.2 1 noname -0.2762 27 C20 -3.8928 2.9480 -1.4867 C.2 1 noname 0.0509 28 C21 -5.9906 -0.6388 -0.5090 C.2 1 noname 0.0024 29 C22 -7.7672 1.0590 0.1055 C.2 1 noname -0.0281 30 C23 -6.7537 -1.6318 0.1073 C.2 1 noname -0.0104 31 C24 -8.5231 0.0165 0.7158 C.2 1 noname -0.0477 32 C25 -8.0735 -1.3572 0.6388 C.2 1 noname 0.0054 33 C26 -6.2082 -2.9814 0.2194 C.3 1 noname 0.4176 34 N4 -8.8915 -2.4413 1.0343 N.3 1 noname -0.1253 35 F1 -5.0449 -2.9455 0.9439 F 1 noname -0.1660 36 F2 -5.9514 -3.4760 -1.0332 F 1 noname -0.1660 37 F3 -7.1162 -3.7902 0.8527 F 1 noname -0.1660 38 C27 -10.0694 -2.3364 1.9000 C.3 1 noname 0.0157 39 C28 -8.5887 -3.8335 0.6917 C.3 1 noname 0.0157 40 C29 -10.0372 -3.3157 3.1397 C.3 1 noname 0.0084 41 C30 -8.0214 -4.5098 1.9867 C.3 1 noname 0.0084 42 N5 -8.7241 -4.0484 3.2421 N.3 1 noname -0.3141 43 H1 -13.9411 -3.6953 -1.2521 H 1 noname 0.1502 44 H2 -13.1167 -1.2288 2.4306 H 1 noname 0.0440 45 H3 -12.0479 -1.6107 1.0595 H 1 noname 0.0440 46 H4 -12.9904 -0.1008 1.0595 H 1 noname 0.0440 47 H5 -14.4578 -1.0848 -2.7379 H 1 noname 0.0639 48 H6 -11.1849 -2.7907 -0.3590 H 1 noname 0.0639 49 H7 -12.8117 0.4234 -3.9017 H 1 noname 0.0629 50 H8 -9.5575 -1.2919 -1.5158 H 1 noname 0.0629 51 H9 -8.2964 -0.0307 -2.2530 H 1 noname 0.0636 52 H10 -11.4110 1.7686 -4.7075 H 1 noname 0.0629 53 H11 -9.8018 3.4886 -5.5406 H 1 noname 0.0645 54 H12 -5.4485 4.6267 -4.7767 H 1 noname 0.0846 55 H13 -3.7969 4.2514 -3.1973 H 1 noname 0.0631 56 H14 -2.9169 3.2309 -1.0922 H 1 noname 0.0675 57 H15 -5.0060 -0.8791 -0.9103 H 1 noname 0.0646 58 H16 -8.0963 2.0966 0.1618 H 1 noname 0.0640 59 H17 -9.4441 0.2695 1.2410 H 1 noname 0.0640 60 H18 -10.0295 -1.3193 2.2899 H 1 noname 0.0447 61 H19 -10.9004 -2.6447 1.2655 H 1 noname 0.0447 62 H20 -9.5428 -4.3014 0.4491 H 1 noname 0.0447 63 H21 -7.7942 -3.7974 -0.0536 H 1 noname 0.0447 64 H22 -10.0954 -2.6996 4.0370 H 1 noname 0.0441 65 H23 -10.7856 -4.0872 2.9588 H 1 noname 0.0441 66 H24 -8.2409 -5.5745 1.9070 H 1 noname 0.0441 67 H25 -6.9903 -4.1722 2.0916 H 1 noname 0.0441 68 H26 -8.3167 -4.2294 4.1484 H 1 noname 0.1223 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 20 25 1 27 21 24 1 28 22 26 2 29 22 27 1 30 23 28 2 31 23 29 1 32 25 27 2 33 28 30 1 34 29 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 1 40 33 36 1 41 33 37 1 42 34 38 1 43 34 39 1 44 38 40 1 45 39 41 1 46 40 42 1 47 41 42 1 48 4 43 1 49 5 44 1 50 5 45 1 51 5 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 13 51 1 57 14 52 1 58 16 53 1 59 24 54 1 60 25 55 1 61 27 56 1 62 28 57 1 63 29 58 1 64 31 59 1 65 38 60 1 66 38 61 1 67 39 62 1 68 39 63 1 69 40 64 1 70 40 65 1 71 41 66 1 72 41 67 1 73 42 68 1 @SUBSTRUCTURE 1 noname 1