@MOLECULE 91810620 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.7871 2.8193 -0.7718 O.3 1 noname -0.3914 2 O2 -1.8424 -1.5806 -0.4868 O.3 1 noname -0.2037 3 O3 -1.8433 -2.2411 -2.7368 O.2 1 noname -0.2561 4 O4 -2.3382 -6.5349 -5.2028 O.3 1 noname -0.2852 5 N1 0.9416 1.3116 0.5969 N.3 1 noname -0.2946 6 N2 -3.3519 -5.5350 0.0862 N.3 1 noname -0.0227 7 C1 -0.2806 1.8395 -0.1506 C.3 1 noname 0.0129 8 C2 1.5625 0.1428 -0.1679 C.3 1 noname 0.0129 9 C3 1.6419 2.0952 -1.7854 C.3 1 noname -0.0110 10 C4 0.0957 2.2987 -1.6117 C.3 1 noname -0.0320 11 C5 1.9818 0.5709 -1.6248 C.3 1 noname -0.0320 12 C6 2.3730 2.9136 -0.6520 C.3 1 noname 0.0697 13 C7 1.9539 2.4196 0.7767 C.3 1 noname 0.0252 14 C8 -1.3537 0.7226 -0.1802 C.3 1 noname -0.0103 15 C9 0.5359 -1.0204 -0.2363 C.3 1 noname -0.0103 16 C10 -0.8501 -0.5968 -0.8150 C.3 1 noname 0.0706 17 C11 -2.0801 -2.5089 -1.5391 C.2 1 noname 0.0949 18 C12 -2.6212 -3.7978 -1.1155 C.2 1 noname 0.0004 19 C13 -2.8442 -4.8497 -1.9880 C.2 1 noname -0.0031 20 C14 -2.9005 -4.2634 0.1780 C.2 1 noname -0.0504 21 C15 -3.3586 -5.9007 -1.2140 C.2 1 noname -0.0793 22 C16 -2.5108 -5.0022 -3.3781 C.2 1 noname 0.0004 23 C17 -3.6857 -7.1692 -1.7959 C.2 1 noname -0.0312 24 C18 -2.7158 -6.2920 -3.9297 C.2 1 noname 0.0088 25 C19 -3.3157 -7.3427 -3.1624 C.2 1 noname -0.0168 26 H1 -0.7400 2.6767 0.3822 H 1 noname 0.0468 27 H2 2.4359 -0.2462 0.3653 H 1 noname 0.0468 28 H3 1.9447 2.4381 -2.7746 H 1 noname 0.0330 29 H4 -0.4356 1.6803 -2.3351 H 1 noname 0.0286 30 H5 -0.2580 3.3200 -1.7530 H 1 noname 0.0286 31 H6 1.4112 -0.0071 -2.3517 H 1 noname 0.0286 32 H7 3.0296 0.3100 -1.7734 H 1 noname 0.0286 33 H8 2.1260 3.9740 -0.7388 H 1 noname 0.0616 34 H9 1.4977 3.2428 1.3265 H 1 noname 0.0457 35 H10 2.8249 2.0081 1.2868 H 1 noname 0.0457 36 H11 -2.2306 1.0755 -0.7231 H 1 noname 0.0309 37 H12 -1.5914 0.4963 0.8592 H 1 noname 0.0309 38 H13 0.4000 -1.4441 0.7588 H 1 noname 0.0309 39 H14 0.9464 -1.8406 -0.8253 H 1 noname 0.0309 40 H15 -0.7530 -0.4038 -1.8941 H 1 noname 0.0611 41 H16 4.0658 3.1758 -1.6410 H 1 noname 0.2105 42 H17 -2.7830 -3.7330 1.0413 H 1 noname 0.0797 43 H18 -3.6257 -6.0925 0.8313 H 1 noname 0.1522 44 H19 -2.1483 -4.2281 -3.9347 H 1 noname 0.0657 45 H20 -4.1545 -7.9031 -1.2650 H 1 noname 0.0643 46 H21 -3.4838 -8.2447 -3.6081 H 1 noname 0.0650 47 H22 -1.9483 -5.7228 -5.5885 H 1 noname 0.2181 @BOND 1 1 12 1 2 1 41 1 3 2 16 1 4 2 17 1 5 3 17 2 6 4 24 1 7 4 47 1 8 5 7 1 9 5 8 1 10 5 13 1 11 6 20 1 12 6 21 1 13 6 43 1 14 7 10 1 15 7 14 1 16 7 26 1 17 8 11 1 18 8 15 1 19 8 27 1 20 9 10 1 21 9 11 1 22 9 12 1 23 9 28 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 13 34 1 31 13 35 1 32 14 16 1 33 14 36 1 34 14 37 1 35 15 16 1 36 15 38 1 37 15 39 1 38 16 40 1 39 17 18 1 40 18 19 1 41 18 20 2 42 19 21 2 43 19 22 1 44 20 42 1 45 21 23 1 46 22 24 2 47 22 44 1 48 23 25 2 49 23 45 1 50 24 25 1 51 25 46 1 @SUBSTRUCTURE 1 noname 1