@MOLECULE 109374211 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8382 -2.5681 1.6918 S 1 noname -0.1166 2 O1 -7.9290 -1.8434 0.2569 O.2 1 noname -0.1975 3 O2 -7.1224 -3.9870 1.4517 O.2 1 noname -0.1975 4 O3 -13.4870 -3.0079 3.5247 O.3 1 noname -0.2664 5 O4 -9.6202 -0.6626 8.1725 O.2 1 noname -0.2520 6 N1 -6.8868 -1.5699 2.7942 N.3 1 noname 0.0095 7 N2 -4.9594 0.5584 2.2459 N.3 1 noname -0.3036 8 N3 -12.6199 -2.2461 6.0419 N.3 1 noname 0.0818 9 N4 -12.4310 -0.8878 9.2608 N.3 1 noname 0.0091 10 N5 -10.3888 -1.6385 6.2641 N.2 1 noname -0.1553 11 N6 -13.6959 -1.2166 9.2578 N.2 1 noname -0.2894 12 C1 -5.4058 -1.8617 2.7031 C.3 1 noname 0.0293 13 C2 -7.3922 -0.1485 2.7623 C.3 1 noname 0.0293 14 C3 -4.5102 -0.6365 3.0206 C.3 1 noname 0.0122 15 C4 -6.4194 0.8722 2.1082 C.3 1 noname 0.0122 16 C5 -9.4674 -2.8682 2.3177 C.2 1 noname 0.0139 17 C6 -4.2490 1.7437 2.7231 C.3 1 noname -0.0132 18 C7 -9.8246 -2.5340 3.6343 C.2 1 noname 0.0451 19 C8 -11.1383 -2.6160 4.1236 C.2 1 noname 0.0233 20 C9 -10.4491 -3.4257 1.4887 C.2 1 noname 0.0284 21 C10 -12.1537 -3.1025 3.2209 C.2 1 noname 0.0500 22 C11 -11.3858 -2.1755 5.4789 C.2 1 noname 0.0288 23 C12 -12.8568 -1.8132 7.3001 C.2 1 noname 0.0595 24 C13 -11.7783 -3.5791 1.9295 C.2 1 noname 0.0018 25 C14 -14.0037 -1.8044 8.0785 C.2 1 noname 0.0449 26 C15 -11.8535 -1.2388 8.0801 C.2 1 noname -0.0286 27 C16 -15.2913 -2.3754 7.6847 C.3 1 noname 0.0521 28 C17 -10.5721 -1.1613 7.5256 C.2 1 noname 0.1190 29 C18 -16.3415 -1.2723 7.4629 C.3 1 noname -0.0505 30 C19 -11.8249 -0.2820 10.3877 C.3 1 noname -0.0274 31 C20 -13.9905 -4.2495 4.0118 C.3 1 noname 0.0531 32 C21 -17.6710 -1.9089 7.0532 C.3 1 noname -0.0650 33 C22 -15.4780 -4.1036 4.3389 C.3 1 noname -0.0319 34 C23 -16.0183 -5.4362 4.8617 C.3 1 noname -0.0632 35 H1 -5.1545 -2.6800 3.3779 H 1 noname 0.0458 36 H2 -8.3527 -0.1158 2.2480 H 1 noname 0.0458 37 H3 -7.4558 0.1705 3.8027 H 1 noname 0.0458 38 H4 -5.2152 -2.1598 1.6721 H 1 noname 0.0458 39 H5 -6.6685 0.9869 1.0533 H 1 noname 0.0444 40 H6 -6.6064 1.8766 2.4880 H 1 noname 0.0444 41 H7 -4.5591 -0.4173 4.0872 H 1 noname 0.0444 42 H8 -3.4523 -0.8368 2.8510 H 1 noname 0.0444 43 H9 -4.5769 2.6160 2.1575 H 1 noname 0.0394 44 H10 -4.4639 1.8948 3.7809 H 1 noname 0.0394 45 H11 -3.1766 1.6042 2.5864 H 1 noname 0.0394 46 H12 -9.0852 -2.1654 4.2554 H 1 noname 0.0647 47 H13 -10.1896 -3.6857 0.5296 H 1 noname 0.0640 48 H14 -12.4634 -4.0221 1.2997 H 1 noname 0.0650 49 H15 -13.3553 -2.5966 5.5591 H 1 noname 0.0653 50 H16 -15.6390 -3.0573 8.4607 H 1 noname 0.0332 51 H17 -15.2068 -2.8903 6.7277 H 1 noname 0.0332 52 H18 -16.4775 -0.7092 8.3863 H 1 noname 0.0267 53 H19 -16.0020 -0.6007 6.6744 H 1 noname 0.0267 54 H20 -11.4290 0.6938 10.1066 H 1 noname 0.0453 55 H21 -12.5664 -0.1596 11.1772 H 1 noname 0.0453 56 H22 -11.0127 -0.9139 10.7470 H 1 noname 0.0453 57 H23 -13.8596 -5.0185 3.2504 H 1 noname 0.0571 58 H24 -13.4465 -4.5338 4.9125 H 1 noname 0.0571 59 H25 -18.4148 -1.1277 6.8962 H 1 noname 0.0230 60 H26 -18.0105 -2.5805 7.8418 H 1 noname 0.0230 61 H27 -17.5350 -2.4720 6.1299 H 1 noname 0.0230 62 H28 -16.0219 -3.8193 3.4381 H 1 noname 0.0287 63 H29 -15.6088 -3.3347 5.1003 H 1 noname 0.0287 64 H30 -17.0780 -5.3322 5.0947 H 1 noname 0.0231 65 H31 -15.8874 -6.2051 4.1003 H 1 noname 0.0231 66 H32 -15.4743 -5.7205 5.7624 H 1 noname 0.0231 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 16 1 5 4 21 1 6 4 31 1 7 5 28 2 8 6 12 1 9 6 13 1 10 7 14 1 11 7 15 1 12 7 17 1 13 8 22 1 14 8 23 1 15 8 49 1 16 9 11 1 17 9 26 1 18 9 30 1 19 10 22 2 20 10 28 1 21 11 25 2 22 12 14 1 23 12 35 1 24 12 38 1 25 13 15 1 26 13 36 1 27 13 37 1 28 14 41 1 29 14 42 1 30 15 39 1 31 15 40 1 32 16 18 2 33 16 20 1 34 17 43 1 35 17 44 1 36 17 45 1 37 18 19 1 38 18 46 1 39 19 21 2 40 19 22 1 41 20 24 2 42 20 47 1 43 21 24 1 44 23 25 1 45 23 26 2 46 24 48 1 47 25 27 1 48 26 28 1 49 27 29 1 50 27 50 1 51 27 51 1 52 29 32 1 53 29 52 1 54 29 53 1 55 30 54 1 56 30 55 1 57 30 56 1 58 31 33 1 59 31 57 1 60 31 58 1 61 32 59 1 62 32 60 1 63 32 61 1 64 33 34 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1