@MOLECULE 50343228 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 1.1996 -4.3162 1.0285 S.3 1 noname -0.1494 2 C1 1.1081 -6.0540 1.3508 C.2 1 noname 0.1125 3 C2 -0.5062 -3.9755 1.2539 C.2 1 noname 0.0501 4 N1 -0.2097 -6.2540 1.6191 N.2 1 noname -0.1898 5 N2 2.0992 -6.9557 1.3344 N.3 1 noname -0.0936 6 C3 -1.0934 -5.2149 1.5874 C.2 1 noname 0.0417 7 C4 -1.2395 -2.7959 1.1535 C.2 1 noname 0.0146 8 C5 1.8395 -8.2418 1.6069 C.2 1 noname 0.1372 9 C6 -2.4773 -5.3525 1.8613 C.2 1 noname -0.0004 10 C7 -2.6543 -2.8808 1.4162 C.2 1 noname -0.0143 11 O1 2.7640 -9.0829 1.5915 O.2 1 noname -0.2752 12 C8 0.4767 -8.6605 1.9216 C.3 1 noname 0.0099 13 C9 -3.2451 -4.1560 1.7692 C.2 1 noname -0.0157 14 C10 -3.4866 -1.6968 1.3310 C.2 1 noname 0.0383 15 N3 -4.8404 -1.7847 1.5873 N.2 1 noname -0.1966 16 C11 -2.9200 -0.4178 0.9808 C.2 1 noname 0.0087 17 C12 -5.7143 -0.7394 1.5372 C.2 1 noname 0.0922 18 C13 -3.8044 0.6643 0.9254 C.2 1 noname 0.0220 19 S2 -7.4047 -0.9020 1.8674 S.3 1 noname -0.0434 20 N4 -5.1282 0.4501 1.2010 N.2 1 noname -0.2098 21 C14 -7.7611 -2.5504 2.2528 C.2 1 noname -0.0245 22 C15 -9.0641 -2.9271 2.5565 C.2 1 noname -0.0330 23 C16 -6.7444 -3.4983 2.2586 C.2 1 noname -0.0365 24 C17 -9.3505 -4.2516 2.8661 C.2 1 noname -0.0492 25 C18 -7.0307 -4.8227 2.5682 C.2 1 noname -0.0537 26 C19 -8.3338 -5.1994 2.8720 C.2 1 noname -0.0554 27 C20 -10.7192 -4.6472 3.1852 C.3 1 noname -0.0012 28 H1 3.0419 -6.6661 1.1167 H 1 noname 0.1394 29 H2 -0.7381 -1.8657 0.8864 H 1 noname 0.0645 30 H3 -2.9207 -6.3127 2.1247 H 1 noname 0.0646 31 H4 0.3493 -8.6997 3.0034 H 1 noname 0.0324 32 H5 -0.2298 -7.9466 1.4982 H 1 noname 0.0324 33 H6 0.2930 -9.6480 1.4982 H 1 noname 0.0324 34 H7 -4.3138 -4.2181 1.9745 H 1 noname 0.0630 35 H8 -1.8612 -0.2741 0.7657 H 1 noname 0.0661 36 H9 -3.4643 1.6677 0.6692 H 1 noname 0.0841 37 H10 -9.8614 -2.1839 2.5519 H 1 noname 0.0637 38 H11 -5.7226 -3.2029 2.0204 H 1 noname 0.0634 39 H12 -6.2334 -5.5660 2.5728 H 1 noname 0.0623 40 H13 -8.5583 -6.2380 3.1148 H 1 noname 0.0625 41 H14 -10.8440 -4.6833 4.2674 H 1 noname 0.0279 42 H15 -11.4148 -3.9219 2.7632 H 1 noname 0.0279 43 H16 -10.9205 -5.6318 2.7632 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 26 1 31 5 28 1 32 7 29 1 33 9 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 16 35 1 39 18 36 1 40 22 37 1 41 23 38 1 42 25 39 1 43 26 40 1 44 27 41 1 45 27 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1