@MOLECULE 50194889 53 54 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2536 -1.4212 -0.7830 S 1 noname -0.0324 2 O1 -0.4279 -2.7790 0.0258 O.2 1 noname -0.1968 3 O2 -0.1758 -1.7376 -2.3393 O.2 1 noname -0.1968 4 C1 1.2028 -0.6338 -0.2811 C.2 1 noname 0.0134 5 C2 -1.6597 -0.3451 -0.4591 C.3 1 noname 0.0505 6 C3 1.2635 0.7910 -0.3564 C.2 1 noname 0.0143 7 C4 2.2832 -1.4418 0.1873 C.2 1 noname 0.0143 8 C5 2.4628 1.4437 0.0681 C.2 1 noname -0.0288 9 C6 3.4837 -0.7916 0.6125 C.2 1 noname -0.0288 10 C7 3.5534 0.6444 0.5595 C.2 1 noname -0.0140 11 C8 4.7676 1.3077 1.0061 C.3 1 noname 0.0282 12 N1 5.5874 1.3930 -0.1813 N.3 1 noname -0.0654 13 C9 6.8536 2.0451 0.1220 C.2 1 noname 0.0402 14 O3 7.1879 2.4720 1.2482 O.2 1 noname -0.2851 15 C10 7.6832 2.1281 -1.0930 C.2 1 noname 0.0373 16 N2 8.9251 2.7281 -0.9581 N.2 1 noname -0.2231 17 C11 7.2755 1.6286 -2.3795 C.2 1 noname -0.0081 18 C12 9.8330 2.8946 -1.9773 C.2 1 noname 0.0792 19 C13 8.1883 1.7835 -3.4553 C.2 1 noname 0.0209 20 O4 11.0278 3.4895 -1.7749 O.3 1 noname -0.2354 21 C14 9.4463 2.4065 -3.2565 C.2 1 noname 0.0325 22 N3 7.8570 1.3354 -4.6740 N.3 1 noname -0.1429 23 C15 10.8235 4.8152 -1.3089 C.3 1 noname 0.0523 24 C16 10.2562 2.5332 -4.2551 C.1 1 noname -0.0116 25 C17 12.1776 5.4895 -1.0795 C.3 1 noname -0.0410 26 C18 11.0048 2.6503 -5.1780 C.1 1 noname -0.0419 27 C19 11.7959 2.7741 -6.1534 C.2 1 noname -0.0400 28 C20 12.1264 3.9854 -6.5919 C.2 1 noname -0.0407 29 C21 13.0229 4.1256 -7.6972 C.3 1 noname 0.0622 30 O5 13.2193 5.5042 -7.9754 O.3 1 noname -0.3921 31 H1 -1.7967 -0.2403 0.6172 H 1 noname 0.0430 32 H2 -1.4761 0.6350 -0.8991 H 1 noname 0.0430 33 H3 -2.5579 -0.7785 -0.8991 H 1 noname 0.0430 34 H4 0.4155 1.3660 -0.7285 H 1 noname 0.0638 35 H5 2.1938 -2.5276 0.2196 H 1 noname 0.0638 36 H6 2.5440 2.5295 0.0181 H 1 noname 0.0626 37 H7 4.3292 -1.3793 0.9700 H 1 noname 0.0626 38 H8 4.5056 2.3232 1.3029 H 1 noname 0.0483 39 H9 5.2713 0.6466 1.7112 H 1 noname 0.0483 40 H10 5.3153 1.0473 -1.0904 H 1 noname 0.1317 41 H11 6.3087 1.1495 -2.5338 H 1 noname 0.0664 42 H12 6.8881 1.1666 -4.9038 H 1 noname 0.1243 43 H13 8.5762 1.1666 -5.3627 H 1 noname 0.1243 44 H14 10.3209 5.3358 -2.1241 H 1 noname 0.0569 45 H15 10.3302 4.7110 -0.3425 H 1 noname 0.0569 46 H16 12.3613 5.5810 -0.0090 H 1 noname 0.0254 47 H17 12.9649 4.8873 -1.5331 H 1 noname 0.0254 48 H18 12.1714 6.4807 -1.5331 H 1 noname 0.0254 49 H19 12.1828 1.8603 -6.6044 H 1 noname 0.0717 50 H20 11.6804 4.8297 -6.0664 H 1 noname 0.0606 51 H21 13.9868 3.7314 -7.3754 H 1 noname 0.0608 52 H22 12.5227 3.6996 -8.5669 H 1 noname 0.0608 53 H23 13.2886 5.9904 -7.1505 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 20 23 1 25 21 24 1 26 23 25 1 27 24 26 3 28 26 27 1 29 27 28 2 30 28 29 1 31 29 30 1 32 5 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 8 36 1 38 9 37 1 39 11 38 1 40 11 39 1 41 12 40 1 42 17 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 25 46 1 48 25 47 1 49 25 48 1 50 27 49 1 51 28 50 1 52 29 51 1 53 29 52 1 54 30 53 1 @SUBSTRUCTURE 1 noname 1