@MOLECULE 91618145 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.4338 1.2060 -2.0995 O.2 1 noname -0.2738 2 O2 2.6253 3.4856 4.3074 O.3 1 noname -0.2177 3 O3 1.9500 2.4746 2.5510 O.2 1 noname -0.2543 4 N1 2.7937 2.1280 -0.0412 N.3 1 noname -0.1367 5 C1 0.7794 0.7372 -0.4497 C.3 1 noname 0.0451 6 C2 -1.6509 1.0653 0.3803 C.3 1 noname -0.0399 7 C3 -1.1462 -0.7476 -1.3822 C.3 1 noname -0.0399 8 C4 -0.3358 -1.0563 1.0464 C.3 1 noname -0.0399 9 C5 -0.2903 1.7776 0.0534 C.3 1 noname -0.0364 10 C6 0.1660 -0.0260 -1.6803 C.3 1 noname -0.0364 11 C7 1.0006 -0.3053 0.7092 C.3 1 noname -0.0364 12 C8 -2.1681 0.3365 -0.9094 C.3 1 noname -0.0475 13 C9 -1.4068 -0.0046 1.5011 C.3 1 noname -0.0475 14 C10 -0.8545 -1.7799 -0.2454 C.3 1 noname -0.0475 15 C11 2.0509 1.3713 -0.9145 C.2 1 noname 0.1322 16 C12 3.9854 2.8165 -0.2003 C.2 1 noname -0.0150 17 C13 4.5852 3.5552 0.8858 C.2 1 noname -0.0258 18 C14 4.6365 2.8003 -1.4560 C.2 1 noname -0.0347 19 C15 4.0885 3.7265 2.3147 C.3 1 noname 0.0602 20 C16 5.8179 4.2267 0.6006 C.2 1 noname -0.0469 21 C17 5.8242 3.4574 -1.6998 C.2 1 noname -0.0539 22 C18 6.4171 4.1729 -0.6689 C.2 1 noname -0.0604 23 C19 2.8636 3.1964 3.0058 C.2 1 noname 0.1371 24 H1 -0.1605 -1.7893 1.8336 H 1 noname 0.0303 25 H2 -1.4427 -1.2243 -2.3147 H 1 noname 0.0303 26 H3 -2.3852 1.8011 0.7077 H 1 noname 0.0303 27 H4 -0.4515 2.5336 -0.7151 H 1 noname 0.0280 28 H5 0.0945 2.2895 0.9355 H 1 noname 0.0280 29 H6 0.0177 0.6724 -2.5038 H 1 noname 0.0280 30 H7 0.8976 -0.7621 -2.0135 H 1 noname 0.0280 31 H8 1.3615 0.2113 1.5986 H 1 noname 0.0280 32 H9 1.7439 -1.0369 0.3924 H 1 noname 0.0280 33 H10 -2.3434 -0.5143 1.7271 H 1 noname 0.0272 34 H11 -1.7658 -2.3307 -0.0122 H 1 noname 0.0272 35 H12 -0.1170 -2.5048 -0.5899 H 1 noname 0.0272 36 H13 -1.0490 0.4988 2.3993 H 1 noname 0.0272 37 H14 -3.1278 -0.1359 -0.6996 H 1 noname 0.0272 38 H15 -2.3297 1.0598 -1.7086 H 1 noname 0.0272 39 H16 2.3882 2.1647 0.8166 H 1 noname 0.1371 40 H17 4.2865 2.3167 -2.2485 H 1 noname 0.0639 41 H18 4.2794 4.7472 2.6459 H 1 noname 0.0423 42 H19 4.9020 3.3069 2.9066 H 1 noname 0.0423 43 H20 6.3175 4.7751 1.3070 H 1 noname 0.0626 44 H21 6.2199 3.3911 -2.6301 H 1 noname 0.0623 45 H22 7.2938 4.6489 -0.8760 H 1 noname 0.0622 46 H23 1.7037 3.5421 4.6360 H 1 noname 0.2213 @BOND 1 1 15 2 2 2 23 1 3 2 46 1 4 3 23 2 5 4 15 1 6 4 16 1 7 4 39 1 8 5 9 1 9 5 10 1 10 5 11 1 11 5 15 1 12 6 9 1 13 6 12 1 14 6 13 1 15 6 26 1 16 7 10 1 17 7 12 1 18 7 14 1 19 7 25 1 20 8 11 1 21 8 13 1 22 8 14 1 23 8 24 1 24 9 27 1 25 9 28 1 26 10 29 1 27 10 30 1 28 11 31 1 29 11 32 1 30 12 37 1 31 12 38 1 32 13 33 1 33 13 36 1 34 14 34 1 35 14 35 1 36 16 17 1 37 16 18 2 38 17 19 1 39 17 20 2 40 18 21 1 41 18 40 1 42 19 23 1 43 19 41 1 44 19 42 1 45 20 22 1 46 20 43 1 47 21 22 2 48 21 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1