@MOLECULE 76968960 76 79 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7397 -1.0664 -9.1494 O.3 1 noname -0.3949 2 O2 -5.0681 1.8413 -4.2963 O.3 1 noname -0.3949 3 O3 -6.5818 1.9774 -1.6523 O.3 1 noname -0.3949 4 O4 -11.8326 -2.7842 -2.3218 O.3 1 noname -0.3949 5 N1 -6.9292 -5.8157 -1.7800 N.3 1 noname -0.0814 6 N2 -4.4499 -5.9559 -5.5518 N.3 1 noname -0.0587 7 N3 -5.6461 -5.6556 -3.6457 N.2 1 noname -0.2304 8 N4 -5.5141 -3.8514 -5.1578 N.2 1 noname -0.2491 9 N5 -6.3198 -1.2243 -5.8035 N.3 1 noname -0.0784 10 N6 -7.6421 -2.9579 -2.3141 N.2 1 noname -0.2485 11 N7 -7.5152 -1.1326 -3.7903 N.2 1 noname -0.2295 12 N8 -8.7372 -0.9508 -1.7802 N.3 1 noname -0.0557 13 C1 -8.3480 -6.0300 -1.5745 C.3 1 noname 0.0046 14 C2 -5.9651 -6.5816 -1.0022 C.3 1 noname 0.0046 15 C3 -8.7844 -7.4884 -1.2106 C.3 1 noname -0.0399 16 C4 -6.1601 -8.1109 -1.2259 C.3 1 noname -0.0399 17 C5 -7.6526 -8.5675 -1.2069 C.3 1 noname -0.0508 18 C6 -5.2072 -6.9771 -6.2188 C.3 1 noname 0.0060 19 C7 -3.0099 -5.9959 -5.5123 C.3 1 noname 0.0060 20 C8 -2.3669 -7.4337 -5.5304 C.3 1 noname -0.0399 21 C9 -4.8518 -8.3978 -5.6770 C.3 1 noname -0.0399 22 C10 -3.3501 -8.6413 -5.3596 C.3 1 noname -0.0508 23 C11 -6.4987 -5.0228 -2.8188 C.2 1 noname 0.0808 24 C12 -5.1565 -5.1097 -4.7931 C.2 1 noname 0.0912 25 C13 -6.8558 -3.6954 -3.1502 C.2 1 noname 0.0095 26 C14 -6.3461 -3.1307 -4.3599 C.2 1 noname 0.0100 27 C15 -6.7277 -1.8057 -4.6673 C.2 1 noname 0.0811 28 C16 -7.9761 -1.6729 -2.6138 C.2 1 noname 0.0914 29 C17 -7.2593 -1.4764 -6.8242 C.3 1 noname 0.0279 30 C18 -6.2041 0.1668 -5.6044 C.3 1 noname 0.0279 31 C19 -10.0960 -1.1270 -2.1128 C.3 1 noname 0.0293 32 C20 -8.3980 0.4129 -1.8963 C.3 1 noname 0.0293 33 C21 -5.1846 0.4404 -4.4968 C.3 1 noname 0.0564 34 C22 -6.7935 -0.8125 -8.1215 C.3 1 noname 0.0564 35 C23 -10.4641 -2.6067 -1.9869 C.3 1 noname 0.0564 36 C24 -6.9235 0.6041 -1.5354 C.3 1 noname 0.0564 37 H1 -8.8972 -5.6954 -2.4545 H 1 noname 0.0435 38 H2 -8.6828 -5.3837 -0.7632 H 1 noname 0.0435 39 H3 -6.0867 -6.3508 0.0561 H 1 noname 0.0435 40 H4 -4.9461 -6.3235 -1.2906 H 1 noname 0.0435 41 H5 -9.5861 -7.8050 -1.8778 H 1 noname 0.0280 42 H6 -9.2740 -7.4176 -0.2393 H 1 noname 0.0280 43 H7 -5.7034 -8.4008 -2.1723 H 1 noname 0.0280 44 H8 -5.5971 -8.6661 -0.4756 H 1 noname 0.0280 45 H9 -7.8255 -9.2781 -2.0152 H 1 noname 0.0267 46 H10 -7.8093 -9.1192 -0.2800 H 1 noname 0.0267 47 H11 -6.2718 -6.7904 -6.0780 H 1 noname 0.0435 48 H12 -4.8936 -6.9801 -7.2627 H 1 noname 0.0435 49 H13 -2.6551 -5.4502 -4.6380 H 1 noname 0.0435 50 H14 -2.6188 -5.4541 -6.3735 H 1 noname 0.0435 51 H15 -1.7895 -7.5621 -6.4459 H 1 noname 0.0280 52 H16 -1.6106 -7.4869 -4.7473 H 1 noname 0.0280 53 H17 -5.4494 -8.6084 -4.7901 H 1 noname 0.0280 54 H18 -5.1877 -9.1453 -6.3958 H 1 noname 0.0280 55 H19 -3.2529 -9.0495 -4.3536 H 1 noname 0.0267 56 H20 -3.0116 -9.5092 -5.9255 H 1 noname 0.0267 57 H21 -7.1728 0.5743 -5.3152 H 1 noname 0.0459 58 H22 -5.8722 0.6398 -6.5286 H 1 noname 0.0459 59 H23 -8.2281 -1.0690 -6.5350 H 1 noname 0.0459 60 H24 -7.3487 -2.5518 -6.9781 H 1 noname 0.0459 61 H25 -10.7152 -0.5396 -1.4347 H 1 noname 0.0459 62 H26 -10.2651 -0.7965 -3.1376 H 1 noname 0.0459 63 H27 -9.0171 1.0003 -1.2182 H 1 noname 0.0459 64 H28 -8.5670 0.7434 -2.9211 H 1 noname 0.0459 65 H29 -6.7041 0.2629 -7.9676 H 1 noname 0.0577 66 H30 -5.8247 -1.2199 -8.4107 H 1 noname 0.0577 67 H31 -5.5164 -0.0326 -3.5726 H 1 noname 0.0577 68 H32 -4.2158 0.0330 -4.7860 H 1 noname 0.0577 69 H33 -10.2950 -2.9373 -0.9620 H 1 noname 0.0577 70 H34 -9.8450 -3.1941 -2.6649 H 1 noname 0.0577 71 H35 -6.7544 0.2736 -0.5106 H 1 noname 0.0577 72 H36 -6.3043 0.0167 -2.2135 H 1 noname 0.0577 73 H37 -7.4413 -0.6411 -9.9804 H 1 noname 0.2100 74 H38 -4.4150 2.0166 -3.5869 H 1 noname 0.2100 75 H39 -12.0684 -3.7320 -2.2411 H 1 noname 0.2100 76 H40 -5.6374 2.0999 -1.4211 H 1 noname 0.2100 @BOND 1 1 34 1 2 1 73 1 3 2 33 1 4 2 74 1 5 3 36 1 6 3 76 1 7 4 35 1 8 4 75 1 9 5 13 1 10 5 14 1 11 5 23 1 12 6 18 1 13 6 19 1 14 6 24 1 15 7 23 2 16 7 24 1 17 8 24 2 18 8 26 1 19 9 27 1 20 9 29 1 21 9 30 1 22 10 25 1 23 10 28 2 24 11 27 2 25 11 28 1 26 12 28 1 27 12 31 1 28 12 32 1 29 13 15 1 30 13 37 1 31 13 38 1 32 14 16 1 33 14 39 1 34 14 40 1 35 15 17 1 36 15 41 1 37 15 42 1 38 16 17 1 39 16 43 1 40 16 44 1 41 17 45 1 42 17 46 1 43 18 21 1 44 18 47 1 45 18 48 1 46 19 20 1 47 19 49 1 48 19 50 1 49 20 22 1 50 20 51 1 51 20 52 1 52 21 22 1 53 21 53 1 54 21 54 1 55 22 55 1 56 22 56 1 57 23 25 1 58 25 26 2 59 26 27 1 60 29 34 1 61 29 59 1 62 29 60 1 63 30 33 1 64 30 57 1 65 30 58 1 66 31 35 1 67 31 61 1 68 31 62 1 69 32 36 1 70 32 63 1 71 32 64 1 72 33 67 1 73 33 68 1 74 34 65 1 75 34 66 1 76 35 69 1 77 35 70 1 78 36 71 1 79 36 72 1 @SUBSTRUCTURE 1 noname 1