@MOLECULE 76971674 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 3.4481 -3.6992 -1.2388 S 1 noname -0.1204 2 O1 -1.0576 0.8582 -1.0506 O.2 1 noname -0.2939 3 O2 0.3221 0.9705 -3.2712 O.3 1 noname -0.2648 4 O3 2.8243 -4.2283 0.1247 O.2 1 noname -0.1980 5 O4 4.9519 -3.2452 -0.9927 O.2 1 noname -0.1980 6 N1 -0.5369 1.7568 4.0268 N.3 1 noname -0.2954 7 N2 0.4222 0.3099 0.7652 N.3 1 noname -0.0749 8 N3 3.4134 -4.9660 -2.4195 N.3 1 noname -0.0027 9 N4 3.3957 -2.6171 -3.9984 N.3 1 noname -0.1333 10 C1 0.1442 0.9831 2.9835 C.3 1 noname 0.0230 11 C2 1.5404 1.6231 3.0178 C.3 1 noname -0.0350 12 C3 1.8474 1.6363 4.5038 C.3 1 noname -0.0388 13 C4 0.4556 1.8533 5.1192 C.3 1 noname -0.0011 14 C5 -0.4846 1.0914 1.6001 C.3 1 noname 0.0187 15 C6 -1.7076 1.0172 4.4959 C.3 1 noname 0.0164 16 C7 -2.3718 1.7715 5.5132 C.2 1 noname -0.0860 17 C8 -0.0280 0.2929 -0.6230 C.2 1 noname 0.0183 18 C9 0.9090 -0.4874 -1.4437 C.2 1 noname 0.0030 19 C10 -3.4697 1.2895 6.0886 C.2 1 noname -0.0934 20 C11 1.6658 -1.6232 -0.9411 C.2 1 noname 0.0584 21 C12 1.0195 -0.0918 -2.8154 C.2 1 noname 0.0629 22 C13 2.5252 -2.3523 -1.8108 C.2 1 noname 0.0033 23 C14 2.5968 -1.9313 -3.1695 C.2 1 noname 0.0586 24 C15 1.8714 -0.8254 -3.7030 C.2 1 noname -0.0050 25 C16 1.0994 2.1487 -3.1163 C.3 1 noname 0.0423 26 C17 4.7206 -5.6185 -2.4727 C.3 1 noname 0.0019 27 H1 0.1411 -0.0765 3.2642 H 1 noname 0.0480 28 H2 1.4797 2.6474 2.6503 H 1 noname 0.0283 29 H3 2.2806 1.0860 2.4248 H 1 noname 0.0283 30 H4 2.2295 0.6608 4.8046 H 1 noname 0.0280 31 H5 2.5740 2.3960 4.7917 H 1 noname 0.0280 32 H6 0.4073 2.8457 5.5674 H 1 noname 0.0430 33 H7 0.2725 1.1150 5.8999 H 1 noname 0.0430 34 H8 -1.4672 0.6196 1.6097 H 1 noname 0.0449 35 H9 -0.5737 2.1049 1.2092 H 1 noname 0.0449 36 H10 -2.3903 0.8510 3.6626 H 1 noname 0.0474 37 H11 -1.3914 0.0570 4.9036 H 1 noname 0.0474 38 H12 1.2185 -0.1387 1.0899 H 1 noname 0.1313 39 H13 -2.0143 2.6525 5.7891 H 1 noname 0.0583 40 H14 -3.8272 0.4085 5.8126 H 1 noname 0.0535 41 H15 -3.9295 1.8117 6.7928 H 1 noname 0.0535 42 H16 1.5805 -1.8982 0.0375 H 1 noname 0.0649 43 H17 1.9566 -0.5651 -4.6855 H 1 noname 0.0667 44 H18 2.7005 -5.6517 -2.1625 H 1 noname 0.1439 45 H19 3.3512 -2.2282 -4.8859 H 1 noname 0.1243 46 H20 3.1053 -3.5419 -4.0357 H 1 noname 0.1243 47 H21 4.6987 -6.4157 -3.2158 H 1 noname 0.0406 48 H22 4.9567 -6.0392 -1.4953 H 1 noname 0.0406 49 H23 5.4809 -4.8871 -2.7468 H 1 noname 0.0406 50 H24 0.5363 3.0064 -3.4844 H 1 noname 0.0535 51 H25 1.3337 2.2934 -2.0617 H 1 noname 0.0535 52 H26 2.0247 2.0509 -3.6840 H 1 noname 0.0535 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 22 1 5 2 17 2 6 3 21 1 7 3 25 1 8 6 10 1 9 6 13 1 10 6 15 1 11 7 14 1 12 7 17 1 13 7 38 1 14 8 26 1 15 8 44 1 16 9 23 1 17 9 45 1 18 9 46 1 19 10 11 1 20 10 14 1 21 10 27 1 22 11 12 1 23 11 28 1 24 11 29 1 25 12 13 1 26 12 30 1 27 12 31 1 28 13 32 1 29 13 33 1 30 14 34 1 31 14 35 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 19 2 36 16 39 1 37 17 18 1 38 18 20 2 39 18 21 1 40 19 40 1 41 19 41 1 42 20 22 1 43 20 42 1 44 21 24 2 45 22 23 2 46 23 24 1 47 24 43 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 47 1 52 26 48 1 53 26 49 1 @SUBSTRUCTURE 1 noname 1