@MOLECULE 50315438 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.5245 -1.6475 -0.3907 O.2 1 noname -0.2792 2 C1 1.0587 -0.4883 -0.4330 C.2 1 noname 0.1083 3 C2 0.0138 0.1698 0.3322 C.2 1 noname 0.0287 4 C3 1.3761 0.6532 -1.2593 C.2 1 noname 0.0604 5 C4 -0.7285 -0.3004 1.4536 C.2 1 noname 0.0574 6 C5 -0.2289 1.4396 -0.2289 C.2 1 noname 0.0608 7 O2 0.4843 1.6362 -1.3408 O.3 1 noname -0.1810 8 C6 2.5586 0.7613 -1.8718 C.2 1 noname 0.0299 9 O3 -0.5161 -1.5232 1.9848 O.3 1 noname -0.2747 10 C7 -1.7114 0.5926 1.9869 C.2 1 noname 0.0003 11 C8 -1.1807 2.3513 0.3024 C.2 1 noname 0.0030 12 C9 3.1193 1.8172 -2.5666 C.2 1 noname -0.0149 13 C10 -1.9248 1.8931 1.4288 C.2 1 noname 0.0353 14 C11 4.0812 1.7207 -3.6118 C.2 1 noname -0.0762 15 C12 3.0103 3.1820 -2.3206 C.2 1 noname -0.0153 16 O4 -2.8518 2.7042 1.9814 O.3 1 noname -0.2805 17 N1 4.5377 2.9585 -3.9462 N.3 1 noname -0.0537 18 C13 4.5615 0.5272 -4.2370 C.2 1 noname 0.0006 19 C14 3.9149 3.8469 -3.1750 C.2 1 noname -0.0864 20 C15 2.2250 3.8891 -1.3717 C.2 1 noname -0.0025 21 C16 5.5462 0.5767 -5.2678 C.2 1 noname 0.0119 22 C17 4.0829 -0.7721 -3.8635 C.2 1 noname -0.0260 23 C18 4.1024 5.2531 -3.1443 C.2 1 noname -0.0320 24 C19 2.3749 5.3002 -1.3330 C.2 1 noname 0.0096 25 N2 5.9485 -0.6111 -5.8102 N.2 1 noname -0.2489 26 C20 4.4949 -2.0016 -4.4144 C.2 1 noname -0.0212 27 C21 3.3023 5.9615 -2.1987 C.2 1 noname -0.0157 28 O5 1.6338 6.0265 -0.4694 O.3 1 noname -0.2765 29 C22 5.4753 -1.8433 -5.4314 C.2 1 noname -0.0050 30 C23 0.4172 6.4082 -1.0945 C.3 1 noname 0.0423 31 H1 3.1549 -0.1477 -1.7928 H 1 noname 0.0659 32 H2 -0.5267 -1.4622 2.9428 H 1 noname 0.2182 33 H3 -2.3121 0.2746 2.8390 H 1 noname 0.0677 34 H4 -1.3307 3.3416 -0.1276 H 1 noname 0.0678 35 H5 -2.7927 2.6525 2.9381 H 1 noname 0.2181 36 H6 5.2259 3.1813 -4.6511 H 1 noname 0.1528 37 H7 1.5374 3.3717 -0.7027 H 1 noname 0.0657 38 H8 5.9832 1.5055 -5.6345 H 1 noname 0.0846 39 H9 3.3278 -0.8313 -3.0796 H 1 noname 0.0630 40 H10 4.8124 5.7545 -3.8020 H 1 noname 0.0643 41 H11 4.1004 -2.9649 -4.0909 H 1 noname 0.0638 42 H12 3.4029 7.0450 -2.1354 H 1 noname 0.0650 43 H13 5.8854 -2.7115 -5.9474 H 1 noname 0.0839 44 H14 -0.3256 6.6413 -0.3317 H 1 noname 0.0535 45 H15 0.5882 7.2873 -1.7158 H 1 noname 0.0535 46 H16 0.0553 5.5890 -1.7158 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 17 19 1 23 18 21 2 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 23 27 2 30 24 28 1 31 24 27 1 32 25 29 2 33 26 29 1 34 28 30 1 35 8 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 16 35 1 40 17 36 1 41 20 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 26 41 1 46 27 42 1 47 29 43 1 48 30 44 1 49 30 45 1 50 30 46 1 @SUBSTRUCTURE 1 noname 1