@MOLECULE 50089319 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 6.0536 3.6031 1.5534 S 1 noname -0.0820 2 O1 5.2267 3.9489 0.2401 O.2 1 noname -0.1923 3 O2 7.4752 4.3121 1.4865 O.2 1 noname -0.1923 4 N1 6.2620 1.9397 1.6622 N.3 1 noname 0.0979 5 C1 5.1920 4.1685 2.9429 C.2 1 noname 0.0614 6 C2 7.1908 1.5472 0.7797 C.2 1 noname 0.0445 7 C3 5.7321 3.9982 4.2124 C.2 1 noname 0.1045 8 C4 3.9597 4.7931 2.7900 C.2 1 noname 0.0438 9 C5 8.5741 1.4872 1.1121 C.2 1 noname 0.0731 10 C6 6.8579 1.1638 -0.5492 C.2 1 noname 0.0071 11 F1 6.8855 3.4136 4.3555 F 1 noname -0.1491 12 C7 5.0398 4.4525 5.3288 C.2 1 noname 0.0636 13 C8 3.2675 5.2474 3.9065 C.2 1 noname 0.0109 14 O3 8.9710 1.8518 2.3499 O.3 1 noname -0.2392 15 N2 9.5177 1.0654 0.1992 N.2 1 noname -0.2194 16 C9 7.8079 0.7415 -1.5266 C.2 1 noname -0.0090 17 C10 3.8075 5.0771 5.1759 C.2 1 noname 0.0640 18 C11 8.9543 0.7185 3.2053 C.3 1 noname 0.0441 19 C12 9.1930 0.6939 -1.0865 C.2 1 noname 0.0133 20 C13 7.3039 0.3710 -2.8304 C.2 1 noname 0.0257 21 F2 3.1596 5.5022 6.2209 F 1 noname -0.1601 22 N3 6.1926 0.8988 -3.4697 N.2 1 noname -0.2301 23 C14 8.0013 -0.6496 -3.4978 C.2 1 noname 0.0099 24 C15 5.7126 0.5110 -4.7040 C.2 1 noname 0.0434 25 C16 7.6567 -1.1035 -4.7816 C.2 1 noname 0.0126 26 C17 6.4589 -0.5242 -5.3561 C.2 1 noname 0.0297 27 C18 8.4612 -2.0876 -5.4933 C.2 1 noname -0.0045 28 N4 6.0395 -1.0020 -6.5660 N.2 1 noname -0.2355 29 C19 9.7849 -2.6650 -5.0381 C.2 1 noname -0.0199 30 C20 7.8941 -2.4983 -6.7482 C.2 1 noname -0.0084 31 C21 6.6940 -1.9709 -7.2735 C.2 1 noname 0.0072 32 C22 10.5240 -3.6627 -5.7997 C.2 1 noname -0.0110 33 C23 10.4001 -2.2445 -3.7900 C.2 1 noname -0.0110 34 C24 11.7670 -4.1992 -5.3167 C.2 1 noname 0.0017 35 C25 11.6288 -2.7787 -3.3061 C.2 1 noname 0.0017 36 N5 12.2345 -3.7270 -4.1018 N.2 1 noname -0.2516 37 H1 5.8499 1.2126 2.2293 H 1 noname 0.1507 38 H2 3.5362 4.9267 1.7945 H 1 noname 0.0641 39 H3 5.8070 1.1956 -0.8370 H 1 noname 0.0648 40 H4 5.4633 4.3189 6.3243 H 1 noname 0.0684 41 H5 2.3011 5.7372 3.7865 H 1 noname 0.0653 42 H6 8.9591 1.0476 4.2445 H 1 noname 0.0535 43 H7 8.0555 0.1322 3.0141 H 1 noname 0.0535 44 H8 9.8353 0.1059 3.0141 H 1 noname 0.0535 45 H9 10.0073 0.3721 -1.7358 H 1 noname 0.0847 46 H10 8.8509 -1.1118 -2.9951 H 1 noname 0.0652 47 H11 4.8239 0.9802 -5.1260 H 1 noname 0.0862 48 H12 8.4066 -3.2577 -7.3388 H 1 noname 0.0645 49 H13 6.2748 -2.3102 -8.2208 H 1 noname 0.0839 50 H14 10.1372 -4.0167 -6.7553 H 1 noname 0.0645 51 H15 9.9114 -1.4839 -3.1811 H 1 noname 0.0645 52 H16 12.3429 -4.9483 -5.8601 H 1 noname 0.0839 53 H17 12.0870 -2.4743 -2.3651 H 1 noname 0.0839 @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 1 24 20 23 2 25 22 24 2 26 23 25 1 27 24 26 1 28 25 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 23 46 1 51 24 47 1 52 30 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 34 52 1 57 35 53 1 @SUBSTRUCTURE 1 noname 1