@MOLECULE 118856626 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6474 6.0113 -2.0271 O.3 1 noname -0.3696 2 O2 3.0204 -1.2918 0.0619 O.2 1 noname -0.2968 3 O3 -4.6058 2.0123 0.6561 O.3 1 noname -0.2148 4 O4 -3.8643 3.0849 -1.1803 O.2 1 noname -0.2507 5 O5 0.8252 8.7105 -3.9346 O.3 1 noname -0.2114 6 O6 -0.6813 8.5711 -2.2663 O.2 1 noname -0.2463 7 N1 -1.3423 2.5735 -0.8934 N.3 1 noname -0.2904 8 N2 1.4948 0.3187 -0.2726 N.3 1 noname -0.0796 9 C1 -0.3334 -3.9659 0.6163 C.3 1 noname -0.0528 10 C2 -0.4490 -4.8336 1.8712 C.3 1 noname -0.0533 11 C3 0.7192 -2.8789 0.8431 C.3 1 noname -0.0450 12 C4 -1.5016 -5.9206 1.6445 C.3 1 noname -0.0535 13 C5 0.8348 -2.0113 -0.4118 C.3 1 noname 0.0212 14 C6 0.0393 2.2019 -0.5924 C.3 1 noname 0.0119 15 C7 0.1623 0.6771 -0.5629 C.3 1 noname 0.0155 16 C8 -1.4599 4.0305 -0.9216 C.3 1 noname 0.0224 17 C9 -1.6172 -6.7882 2.8993 C.3 1 noname -0.0561 18 C10 1.8392 -0.9740 -0.1954 C.2 1 noname 0.0375 19 C11 -2.2278 2.0330 0.1367 C.3 1 noname 0.0850 20 C12 -0.5332 4.5962 -1.9997 C.3 1 noname 0.0602 21 C13 -2.6698 -7.8753 2.6726 C.3 1 noname -0.0654 22 C14 -3.6075 2.4042 -0.1638 C.2 1 noname 0.1422 23 C15 0.2126 6.5363 -3.0276 C.3 1 noname 0.1324 24 C16 0.0952 7.9913 -3.0559 C.2 1 noname 0.1484 25 H1 -1.2965 -3.5009 0.4062 H 1 noname 0.0267 26 H2 -0.0378 -4.5873 -0.2290 H 1 noname 0.0267 27 H3 -0.7447 -4.2122 2.7166 H 1 noname 0.0266 28 H4 0.5141 -5.2986 2.0814 H 1 noname 0.0266 29 H5 0.4235 -2.2576 1.6885 H 1 noname 0.0271 30 H6 1.6823 -3.3440 1.0533 H 1 noname 0.0271 31 H7 -2.4647 -5.4555 1.4343 H 1 noname 0.0266 32 H8 -1.2059 -6.5419 0.7991 H 1 noname 0.0266 33 H9 -0.1284 -1.5462 -0.6220 H 1 noname 0.0361 34 H10 1.1304 -2.6326 -1.2571 H 1 noname 0.0361 35 H11 0.3214 2.6081 0.3789 H 1 noname 0.0444 36 H12 0.6995 2.6049 -1.3605 H 1 noname 0.0444 37 H13 -0.4979 0.2741 0.2051 H 1 noname 0.0446 38 H14 -0.1198 0.2709 -1.5342 H 1 noname 0.0446 39 H15 -2.4899 4.3076 -1.1460 H 1 noname 0.0454 40 H16 -1.1777 4.4367 0.0497 H 1 noname 0.0454 41 H17 -1.9129 -6.1669 3.7447 H 1 noname 0.0264 42 H18 -0.6541 -7.2533 3.1095 H 1 noname 0.0264 43 H19 2.1621 1.0078 -0.1289 H 1 noname 0.1310 44 H20 -2.1401 0.9468 0.1578 H 1 noname 0.0538 45 H21 -1.9456 2.4392 1.1081 H 1 noname 0.0538 46 H22 -0.8154 4.1900 -2.9710 H 1 noname 0.0580 47 H23 0.4968 4.3191 -1.7753 H 1 noname 0.0580 48 H24 -2.7522 -8.4934 3.5666 H 1 noname 0.0230 49 H25 -3.6329 -7.4102 2.4624 H 1 noname 0.0230 50 H26 -2.3741 -8.4966 1.8272 H 1 noname 0.0230 51 H27 -0.0695 6.1301 -3.9990 H 1 noname 0.0676 52 H28 1.2427 6.2592 -2.8033 H 1 noname 0.0676 53 H29 -5.4100 2.5648 0.7478 H 1 noname 0.2213 54 H30 0.4796 9.5605 -4.2788 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 23 1 3 2 18 2 4 3 22 1 5 3 53 1 6 4 22 2 7 5 24 1 8 5 54 1 9 6 24 2 10 7 14 1 11 7 16 1 12 7 19 1 13 8 15 1 14 8 18 1 15 8 43 1 16 9 10 1 17 9 11 1 18 9 25 1 19 9 26 1 20 10 12 1 21 10 27 1 22 10 28 1 23 11 13 1 24 11 29 1 25 11 30 1 26 12 17 1 27 12 31 1 28 12 32 1 29 13 18 1 30 13 33 1 31 13 34 1 32 14 15 1 33 14 35 1 34 14 36 1 35 15 37 1 36 15 38 1 37 16 20 1 38 16 39 1 39 16 40 1 40 17 21 1 41 17 41 1 42 17 42 1 43 19 22 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 23 24 1 52 23 51 1 53 23 52 1 @SUBSTRUCTURE 1 noname 1