@MOLECULE 71512896 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 4.0245 2.2191 -0.7253 O.2 1 noname -0.2820 2 O2 6.7249 2.1322 0.1383 O.3 1 noname -0.3293 3 N1 0.4003 0.0593 2.5975 N.3 1 noname -0.2984 4 N2 3.4507 0.4847 0.8190 N.3 1 noname -0.0623 5 N3 -1.2779 -3.8525 2.2199 N.2 1 noname -0.2529 6 C1 1.7713 2.1200 1.8411 C.3 1 noname -0.0215 7 C2 2.0283 0.9143 0.8378 C.3 1 noname 0.0332 8 C3 1.1703 -0.3286 1.3381 C.3 1 noname 0.0298 9 C4 2.2132 1.6909 3.2936 C.3 1 noname -0.0359 10 C5 0.2351 2.4655 1.8320 C.3 1 noname -0.0359 11 C6 1.3704 0.4272 3.7060 C.3 1 noname -0.0011 12 C7 -0.5604 1.2087 2.3379 C.3 1 noname -0.0011 13 C8 0.2454 -0.9787 0.2562 C.3 1 noname -0.0091 14 C9 -0.5804 -2.1371 0.6747 C.2 1 noname -0.0193 15 C10 4.3832 1.4095 0.1569 C.2 1 noname 0.0531 16 C11 -1.5877 -2.5970 -0.2264 C.2 1 noname -0.0365 17 C12 -0.4338 -2.8108 1.9318 C.2 1 noname 0.0020 18 C13 5.7753 1.2995 0.6229 C.2 1 noname 0.0904 19 C14 -2.4554 -3.6852 0.0847 C.2 1 noname -0.0254 20 C15 6.3226 0.4139 1.5601 C.2 1 noname 0.0464 21 C16 -2.2579 -4.2940 1.3568 C.2 1 noname -0.0028 22 C17 7.6746 0.7296 1.6082 C.2 1 noname 0.0159 23 C18 7.8934 1.8200 0.7348 C.2 1 noname 0.0466 24 C19 8.7448 0.0661 2.2654 C.2 1 noname -0.0320 25 C20 9.1877 2.3744 0.5323 C.2 1 noname -0.0024 26 C21 10.0743 0.5423 1.9948 C.2 1 noname -0.0521 27 C22 10.2873 1.7013 1.1653 C.2 1 noname -0.0434 28 H1 2.3224 3.0140 1.5479 H 1 noname 0.0320 29 H2 1.7267 1.2102 -0.1780 H 1 noname 0.0488 30 H3 1.8543 -1.1496 1.5915 H 1 noname 0.0487 31 H4 2.0119 2.5049 3.9900 H 1 noname 0.0283 32 H5 3.2759 1.4526 3.3377 H 1 noname 0.0283 33 H6 -0.0767 2.7082 0.8161 H 1 noname 0.0283 34 H7 0.0104 3.3088 2.4850 H 1 noname 0.0283 35 H8 -1.2876 0.9108 1.5826 H 1 noname 0.0430 36 H9 0.8146 0.6431 4.6184 H 1 noname 0.0430 37 H10 2.0519 -0.4133 3.8369 H 1 noname 0.0430 38 H11 -1.0437 1.4538 3.2836 H 1 noname 0.0430 39 H12 -0.3966 -0.2135 -0.1802 H 1 noname 0.0333 40 H13 0.8399 -1.2781 -0.6070 H 1 noname 0.0333 41 H14 3.7445 -0.3498 1.2168 H 1 noname 0.1318 42 H15 -1.6907 -2.1294 -1.1271 H 1 noname 0.0626 43 H16 0.2827 -2.5215 2.5976 H 1 noname 0.0842 44 H17 -3.1733 -4.0076 -0.5641 H 1 noname 0.0638 45 H18 5.8343 -0.3066 2.0919 H 1 noname 0.0659 46 H19 -2.8542 -5.0733 1.6352 H 1 noname 0.0839 47 H20 8.5776 -0.7137 2.9013 H 1 noname 0.0629 48 H21 9.3281 3.2101 -0.0354 H 1 noname 0.0650 49 H22 10.8758 0.0541 2.3944 H 1 noname 0.0622 50 H23 11.2357 2.0498 1.0252 H 1 noname 0.0623 @BOND 1 1 15 2 2 2 18 1 3 2 23 1 4 3 8 1 5 3 11 1 6 3 12 1 7 7 4 1 8 4 15 1 9 4 41 1 10 5 17 1 11 5 21 2 12 6 7 1 13 6 9 1 14 6 10 1 15 6 28 1 16 7 8 1 17 7 29 1 18 8 13 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 36 1 27 11 37 1 28 12 35 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 16 1 34 14 17 2 35 15 18 1 36 16 19 2 37 16 42 1 38 17 43 1 39 18 20 2 40 19 21 1 41 19 44 1 42 20 22 1 43 20 45 1 44 21 46 1 45 22 23 1 46 22 24 2 47 23 25 2 48 24 26 1 49 24 47 1 50 25 27 1 51 25 48 1 52 26 27 2 53 26 49 1 54 27 50 1 @SUBSTRUCTURE 1 noname 1