@MOLECULE 90479161 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4615 2.5390 0.8029 O.3 1 noname -0.2085 2 O2 -6.6999 1.5339 2.3932 O.2 1 noname -0.2531 3 C1 -0.8696 0.5458 3.6592 C.3 1 noname -0.0346 4 C2 -0.2065 1.6740 2.7491 C.3 1 noname -0.0326 5 C3 -2.3719 0.9429 3.7912 C.3 1 noname -0.0320 6 C4 -3.1092 0.9396 2.4014 C.3 1 noname -0.0173 7 C5 1.3674 1.8293 2.9451 C.3 1 noname -0.0266 8 C6 1.7030 2.0176 4.5118 C.3 1 noname -0.0357 9 C7 -0.7730 1.5686 1.2884 C.3 1 noname -0.0491 10 C8 -2.3350 1.6757 1.2683 C.3 1 noname -0.0465 11 C9 -0.1587 0.2799 5.0199 C.3 1 noname -0.0496 12 C10 -4.3329 1.7760 2.9253 C.3 1 noname 0.0507 13 C11 -3.4070 0.4488 4.8095 C.3 1 noname -0.0488 14 C12 0.6793 1.4551 5.5369 C.3 1 noname -0.0496 15 C13 1.9461 3.0229 2.1177 C.3 1 noname -0.0473 16 C14 -4.6876 1.1714 4.3135 C.3 1 noname -0.0402 17 C15 1.8555 3.4950 5.0102 C.3 1 noname -0.0499 18 C16 -3.4071 -0.4719 1.7584 C.3 1 noname -0.0586 19 C17 2.1371 0.6212 2.3361 C.3 1 noname -0.0591 20 C18 1.4789 4.4341 2.6066 C.3 1 noname -0.0527 21 C19 1.1820 4.5721 4.1166 C.3 1 noname -0.0530 22 C20 -5.5839 1.9463 2.0097 C.2 1 noname 0.1409 23 C21 -6.3255 2.1681 -0.2611 C.3 1 noname 0.0453 24 H1 -0.7805 -0.4035 3.1340 H 1 noname 0.0309 25 H2 -0.5928 2.6474 3.0834 H 1 noname 0.0311 26 H3 -2.2202 1.9506 4.2274 H 1 noname 0.0311 27 H4 2.6634 1.5627 4.7706 H 1 noname 0.0308 28 H5 -0.4682 0.6192 0.8482 H 1 noname 0.0270 29 H6 -0.3458 2.3473 0.6566 H 1 noname 0.0270 30 H7 -2.7093 1.3462 0.2991 H 1 noname 0.0272 31 H8 -2.5484 2.7337 1.4205 H 1 noname 0.0272 32 H9 -0.9004 0.0049 5.7697 H 1 noname 0.0270 33 H10 0.5434 -0.5340 4.8389 H 1 noname 0.0270 34 H11 -4.0107 2.8379 3.0987 H 1 noname 0.0414 35 H12 -3.5341 -0.6287 4.7047 H 1 noname 0.0270 36 H13 -3.1481 0.6735 5.8442 H 1 noname 0.0270 37 H14 0.0174 2.2561 5.8663 H 1 noname 0.0270 38 H15 1.2028 1.1553 6.4447 H 1 noname 0.0270 39 H16 1.6845 2.8973 1.0671 H 1 noname 0.0272 40 H17 3.0259 2.9955 2.2640 H 1 noname 0.0272 41 H18 -5.4929 0.4458 4.1987 H 1 noname 0.0275 42 H19 -4.9916 1.9803 4.9779 H 1 noname 0.0275 43 H20 1.4734 3.5765 6.0278 H 1 noname 0.0269 44 H21 2.9237 3.7090 4.9748 H 1 noname 0.0269 45 H22 -3.9172 -0.3363 0.8047 H 1 noname 0.0236 46 H23 -4.0408 -1.0508 2.4302 H 1 noname 0.0236 47 H24 -2.4690 -1.0027 1.5963 H 1 noname 0.0236 48 H25 3.2078 0.7590 2.4871 H 1 noname 0.0236 49 H26 1.8165 -0.2982 2.8260 H 1 noname 0.0236 50 H27 1.9261 0.5567 1.2686 H 1 noname 0.0236 51 H28 0.6050 4.7458 2.0345 H 1 noname 0.0267 52 H29 2.2915 5.1138 2.3502 H 1 noname 0.0267 53 H30 0.1041 4.5558 4.2779 H 1 noname 0.0266 54 H31 1.4837 5.5632 4.4553 H 1 noname 0.0266 55 H32 -6.0780 2.7491 -1.1495 H 1 noname 0.0536 56 H33 -7.3589 2.3640 0.0249 H 1 noname 0.0536 57 H34 -6.2029 1.1064 -0.4755 H 1 noname 0.0536 @BOND 1 1 22 1 2 1 23 1 3 2 22 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 24 1 8 4 7 1 9 4 9 1 10 4 25 1 11 5 6 1 12 5 13 1 13 5 26 1 14 6 10 1 15 6 12 1 16 6 18 1 17 7 8 1 18 7 15 1 19 7 19 1 20 8 14 1 21 8 17 1 22 8 27 1 23 9 10 1 24 9 28 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 14 1 29 11 32 1 30 11 33 1 31 12 16 1 32 12 22 1 33 12 34 1 34 13 16 1 35 13 35 1 36 13 36 1 37 14 37 1 38 14 38 1 39 15 20 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 17 21 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 19 50 1 53 20 21 1 54 20 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 23 55 1 59 23 56 1 60 23 57 1 @SUBSTRUCTURE 1 noname 1