@MOLECULE 50089329 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 5.7375 4.7935 0.0296 S 1 noname -0.0820 2 O1 5.4214 4.5514 -1.5098 O.2 1 noname -0.1923 3 O2 7.0442 5.6888 0.1679 O.2 1 noname -0.1923 4 N1 5.9879 3.3160 0.7889 N.3 1 noname 0.0975 5 C1 4.4017 5.6044 0.7720 C.2 1 noname 0.0614 6 C2 7.1923 2.8373 0.4485 C.2 1 noname 0.0403 7 C3 4.3816 5.7934 2.1489 C.2 1 noname 0.1045 8 C4 3.3485 6.0668 -0.0085 C.2 1 noname 0.0438 9 C5 8.3663 3.1317 1.1949 C.2 1 noname 0.0656 10 C6 7.3852 1.9998 -0.6840 C.2 1 noname -0.0059 11 F1 5.3674 5.3607 2.8794 F 1 noname -0.1491 12 C7 3.3084 6.4449 2.7454 C.2 1 noname 0.0636 13 C8 2.2753 6.7182 0.5880 C.2 1 noname 0.0109 14 O3 8.2712 3.9207 2.2862 O.3 1 noname -0.2402 15 N2 9.5979 2.6326 0.8332 N.2 1 noname -0.2234 16 C9 8.6402 1.4500 -1.1110 C.2 1 noname -0.0193 17 C10 2.2552 6.9073 1.9649 C.2 1 noname 0.0640 18 C11 8.0240 3.1176 3.4309 C.3 1 noname 0.0441 19 C12 9.7686 1.8226 -0.2665 C.2 1 noname 0.0007 20 C13 8.7013 0.5925 -2.3087 C.2 1 noname -0.0274 21 F2 1.2506 7.5171 2.5232 F 1 noname -0.1601 22 C14 9.9754 0.0914 -2.6613 C.2 1 noname -0.0128 23 C15 7.6152 0.1965 -3.1744 C.2 1 noname -0.0268 24 C16 10.2747 -0.7427 -3.7591 C.2 1 noname 0.0254 25 C17 7.7884 -0.6440 -4.3167 C.2 1 noname 0.0058 26 C18 9.1292 -1.0878 -4.5693 C.2 1 noname 0.0549 27 C19 11.6255 -1.2011 -4.0297 C.2 1 noname 0.0222 28 N3 9.3878 -1.8917 -5.6359 N.2 1 noname -0.1832 29 C20 12.8697 -0.8871 -3.2359 C.2 1 noname -0.0184 30 C21 11.6937 -2.0333 -5.1897 C.2 1 noname 0.0384 31 N4 10.5913 -2.3348 -5.9261 N.2 1 noname -0.1843 32 C22 14.1870 -1.3972 -3.5891 C.2 1 noname -0.0077 33 C23 12.8132 -0.0427 -2.0554 C.2 1 noname -0.0077 34 C24 15.3458 -1.0735 -2.8055 C.2 1 noname 0.0026 35 C25 13.9610 0.2795 -1.2768 C.2 1 noname 0.0026 36 N5 15.1570 -0.2576 -1.7023 N.2 1 noname -0.2487 37 H1 5.4422 2.7446 1.4181 H 1 noname 0.1507 38 H2 3.3643 5.9185 -1.0883 H 1 noname 0.0641 39 H3 6.4996 1.7599 -1.2723 H 1 noname 0.0648 40 H4 3.2926 6.5932 3.8251 H 1 noname 0.0684 41 H5 1.4494 7.0808 -0.0240 H 1 noname 0.0653 42 H6 8.0835 2.0646 3.1556 H 1 noname 0.0535 43 H7 8.7694 3.3359 4.1956 H 1 noname 0.0535 44 H8 7.0296 3.3359 3.8200 H 1 noname 0.0535 45 H9 10.7842 1.4808 -0.4659 H 1 noname 0.0846 46 H10 10.8112 0.3768 -2.0225 H 1 noname 0.0636 47 H11 6.6087 0.5517 -2.9534 H 1 noname 0.0629 48 H12 6.9514 -0.9284 -4.9544 H 1 noname 0.0646 49 H13 12.6365 -2.4608 -5.5309 H 1 noname 0.0865 50 H14 14.3089 -2.0378 -4.4626 H 1 noname 0.0645 51 H15 11.8570 0.3718 -1.7362 H 1 noname 0.0645 52 H16 16.3451 -1.4386 -3.0424 H 1 noname 0.0839 53 H17 13.9255 0.9124 -0.3901 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 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 32 50 1 55 33 51 1 56 34 52 1 57 35 53 1 @SUBSTRUCTURE 1 noname 1