@MOLECULE 50015314 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 0.5587 2.4967 -1.9833 S.3 1 noname -0.1781 2 C1 -0.2487 2.6884 -0.4413 C.2 1 noname 0.1069 3 C2 0.0701 0.8427 -2.3306 C.2 1 noname 0.0449 4 N1 -0.8452 1.4922 -0.2634 N.2 1 noname -0.1867 5 N2 -0.2632 3.7500 0.3605 N.3 1 noname -0.0930 6 C3 -0.7117 0.4944 -1.1848 C.2 1 noname 0.0556 7 C4 -0.9678 3.7531 1.5879 C.2 1 noname 0.0992 8 C5 -1.3939 -0.7603 -0.9571 C.2 1 noname -0.0499 9 O1 -1.6127 2.7568 1.9802 O.2 1 noname -0.2750 10 C6 -0.8997 4.9909 2.3754 C.2 1 noname 0.0261 11 C7 -2.2279 -0.9133 0.2139 C.2 1 noname -0.0192 12 C8 -1.3523 -1.7967 -1.9539 C.2 1 noname -0.0192 13 C9 -1.6303 4.9277 3.5975 C.2 1 noname 0.0720 14 C10 -0.1619 6.1440 1.9382 C.2 1 noname 0.0165 15 C11 -2.9880 -2.1001 0.4172 C.2 1 noname -0.0321 16 C12 -2.2917 0.1618 1.1996 C.3 1 noname 0.0063 17 C13 -2.1020 -2.9899 -1.7830 C.2 1 noname -0.0321 18 C14 -0.5333 -1.6200 -3.1495 C.3 1 noname 0.0063 19 C15 -1.6164 6.0861 4.4210 C.2 1 noname 0.0961 20 C16 -0.1781 7.2784 2.7964 C.2 1 noname 0.0268 21 C17 -2.8624 -3.1159 -0.5811 C.2 1 noname 0.0115 22 F1 -2.2559 6.1164 5.5535 F 1 noname -0.1280 23 N3 -0.8982 7.1790 3.9738 N.2 1 noname -0.1848 24 O2 -3.2969 -4.3817 -0.2614 O.3 1 noname -0.2055 25 C18 -2.3850 -5.2011 0.4203 C.2 1 noname -0.0081 26 C19 -2.8914 -6.5014 0.7162 C.2 1 noname -0.0135 27 C20 -1.0391 -4.8405 0.8297 C.2 1 noname -0.0135 28 C21 -2.0854 -7.4539 1.4178 C.2 1 noname -0.0187 29 C22 -0.2219 -5.7813 1.5310 C.2 1 noname -0.0187 30 C23 -0.7645 -7.0765 1.8140 C.2 1 noname -0.0069 31 O3 -0.0023 -7.9717 2.4775 O.3 1 noname -0.2790 32 C24 -0.2142 -7.8305 3.8745 C.3 1 noname 0.0423 33 H1 0.2295 0.1329 -3.1423 H 1 noname 0.0763 34 H2 0.2596 4.5518 0.0381 H 1 noname 0.1398 35 H3 -2.1767 4.0311 3.8901 H 1 noname 0.0678 36 H4 0.3865 6.1576 0.9963 H 1 noname 0.0646 37 H5 -3.6305 -2.2241 1.2889 H 1 noname 0.0653 38 H6 -2.2665 -0.2632 2.2030 H 1 noname 0.0280 39 H7 -1.4396 0.8283 1.0658 H 1 noname 0.0280 40 H8 -3.2165 0.7230 1.0658 H 1 noname 0.0280 41 H9 -2.0943 -3.7739 -2.5403 H 1 noname 0.0653 42 H10 -0.2592 -2.5962 -3.5496 H 1 noname 0.0280 43 H11 -1.0988 -1.0660 -3.8987 H 1 noname 0.0280 44 H12 0.3697 -1.0660 -2.8928 H 1 noname 0.0280 45 H13 0.3490 8.2021 2.5574 H 1 noname 0.0840 46 H14 -3.9009 -6.7690 0.4040 H 1 noname 0.0651 47 H15 -0.6373 -3.8519 0.6079 H 1 noname 0.0651 48 H16 -2.4703 -8.4478 1.6462 H 1 noname 0.0651 49 H17 0.7890 -5.5177 1.8421 H 1 noname 0.0651 50 H18 -0.2838 -8.8169 4.3329 H 1 noname 0.0535 51 H19 0.6191 -7.2831 4.3149 H 1 noname 0.0535 52 H20 -1.1407 -7.2831 4.0479 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 14 20 2 21 15 21 2 22 17 21 1 23 19 22 1 24 19 23 2 25 20 23 1 26 21 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 3 33 1 37 5 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 32 50 1 54 32 51 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1