@MOLECULE 91936942 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7714 -4.3966 -2.1460 O.3 1 noname -0.2043 2 O2 -2.4694 -1.9352 6.2227 O.3 1 noname -0.3773 3 O3 -3.5400 0.3697 8.8873 O.3 1 noname -0.3757 4 O4 -2.7564 -2.5575 -1.1214 O.2 1 noname -0.2503 5 N1 -2.5246 -3.5932 2.8925 N.3 1 noname -0.3009 6 C1 -1.0370 -3.6603 0.2359 C.3 1 noname 0.0836 7 C2 -1.5111 -4.9751 0.9583 C.3 1 noname -0.0211 8 C3 -1.4317 -2.3147 0.9352 C.3 1 noname -0.0211 9 C4 -2.6094 -2.4212 1.9457 C.3 1 noname -0.0003 10 C5 -1.7562 -4.8182 2.4895 C.3 1 noname -0.0003 11 C6 0.4871 -3.7692 0.0850 C.2 1 noname -0.0480 12 C7 -2.0367 -3.1963 4.2284 C.3 1 noname 0.0218 13 C8 -1.9232 -3.4868 -1.0531 C.2 1 noname 0.1454 14 C9 -3.0530 -2.3415 5.0088 C.3 1 noname 0.0595 15 C10 1.0671 -4.2742 -1.1111 C.2 1 noname -0.0527 16 C11 1.4142 -3.4764 1.1445 C.2 1 noname -0.0527 17 C12 -2.7806 -0.6103 8.1748 C.3 1 noname 0.0810 18 C13 -1.4011 0.0471 8.0525 C.3 1 noname -0.0223 19 C14 -3.3430 -0.9598 6.7903 C.3 1 noname 0.0730 20 C15 -1.2021 0.6532 9.4331 C.3 1 noname -0.0270 21 C16 -2.6472 0.8807 9.8946 C.3 1 noname 0.0473 22 C17 2.4421 -4.5192 -1.2519 C.2 1 noname -0.0594 23 C18 2.8102 -3.7103 0.9953 C.2 1 noname -0.0594 24 C19 3.3269 -4.2467 -0.2009 C.2 1 noname -0.0613 25 C20 -2.8799 -4.6923 -2.9828 C.3 1 noname 0.0536 26 C21 -3.1758 -6.1924 -2.9261 C.3 1 noname -0.0409 27 H1 -1.6691 -1.5676 0.1779 H 1 noname 0.0294 28 H2 -2.4186 -5.3450 0.4811 H 1 noname 0.0294 29 H3 -0.5622 -2.0183 1.5220 H 1 noname 0.0294 30 H4 -0.7813 -5.7664 0.7871 H 1 noname 0.0294 31 H5 -3.5528 -2.4615 1.4012 H 1 noname 0.0431 32 H6 -2.6369 -1.4960 2.5212 H 1 noname 0.0431 33 H7 -2.2622 -5.7058 2.8693 H 1 noname 0.0431 34 H8 -0.7809 -4.7263 2.9674 H 1 noname 0.0431 35 H9 -1.7927 -4.0880 4.8058 H 1 noname 0.0454 36 H10 -1.1120 -2.6272 4.1323 H 1 noname 0.0454 37 H11 -3.9443 -2.9343 5.2146 H 1 noname 0.0579 38 H12 -3.3413 -1.4536 4.4460 H 1 noname 0.0579 39 H13 0.4962 -4.4916 -1.9088 H 1 noname 0.0625 40 H14 1.1006 -3.0913 2.0490 H 1 noname 0.0625 41 H15 -2.7312 -1.5512 8.7393 H 1 noname 0.0627 42 H16 -1.4425 0.8429 7.3089 H 1 noname 0.0294 43 H17 -0.6126 -0.6491 7.7668 H 1 noname 0.0294 44 H18 -4.3404 -1.3856 6.9003 H 1 noname 0.0593 45 H19 -3.4177 -0.0845 6.1451 H 1 noname 0.0593 46 H20 -0.7232 -0.0774 10.0851 H 1 noname 0.0291 47 H21 -0.5984 1.5608 9.4278 H 1 noname 0.0291 48 H22 -2.8167 0.3518 10.8325 H 1 noname 0.0566 49 H23 -2.8620 1.9413 10.0259 H 1 noname 0.0566 50 H24 2.8173 -4.9075 -2.1153 H 1 noname 0.0622 51 H25 3.4626 -3.4943 1.7672 H 1 noname 0.0622 52 H26 4.3348 -4.4429 -0.3150 H 1 noname 0.0622 53 H27 -3.7526 -4.1366 -2.6398 H 1 noname 0.0570 54 H28 -2.6472 -4.4064 -4.0086 H 1 noname 0.0570 55 H29 -4.0266 -6.4194 -3.5685 H 1 noname 0.0254 56 H30 -3.4085 -6.4783 -1.9004 H 1 noname 0.0254 57 H31 -2.3031 -6.7481 -3.2692 H 1 noname 0.0254 @BOND 1 1 13 1 2 1 25 1 3 2 14 1 4 2 19 1 5 3 17 1 6 3 21 1 7 4 13 2 8 5 9 1 9 5 10 1 10 5 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 6 13 1 15 7 10 1 16 7 28 1 17 7 30 1 18 8 9 1 19 8 27 1 20 8 29 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 15 2 26 11 16 1 27 12 14 1 28 12 35 1 29 12 36 1 30 14 37 1 31 14 38 1 32 15 22 1 33 15 39 1 34 16 23 2 35 16 40 1 36 17 18 1 37 17 19 1 38 17 41 1 39 18 20 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 20 21 1 45 20 46 1 46 20 47 1 47 21 48 1 48 21 49 1 49 22 24 2 50 22 50 1 51 23 24 1 52 23 51 1 53 24 52 1 54 25 26 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1