@MOLECULE 88260165 74 73 1 SMALL USER_CHARGES @ATOM 1 O1 9.3150 -8.1128 1.0443 O.3 1 noname -0.2186 2 O2 11.1931 -0.5175 -2.0848 O.3 1 noname -0.2186 3 O3 7.2797 -7.5507 0.2608 O.2 1 noname -0.2555 4 O4 11.1619 -2.7396 -2.4506 O.2 1 noname -0.2555 5 N1 7.9949 -3.5510 -0.0214 N.3 1 noname -0.3022 6 C1 4.4904 -2.1167 -0.0992 C.3 1 noname -0.0521 7 C2 3.2956 -2.2891 0.8408 C.3 1 noname -0.0532 8 C3 5.6715 -2.9383 0.4212 C.3 1 noname -0.0404 9 C4 2.1145 -1.4675 0.3203 C.3 1 noname -0.0533 10 C5 6.8663 -2.7659 -0.5188 C.3 1 noname -0.0018 11 C6 0.9197 -1.6399 1.2603 C.3 1 noname -0.0530 12 C7 -0.2614 -0.8183 0.7399 C.3 1 noname -0.0498 13 C8 9.1366 -3.3863 -0.9197 C.3 1 noname 0.0076 14 C9 7.6192 -4.9628 0.0352 C.3 1 noname 0.0076 15 C10 -1.4562 -0.9907 1.6799 C.3 1 noname -0.0350 16 C11 -4.3388 -0.8791 5.5030 C.3 1 noname -0.0530 17 C12 -4.6833 0.0516 6.6675 C.3 1 noname -0.0533 18 C13 -4.1935 -0.0584 4.2200 C.3 1 noname -0.0498 19 C14 -4.8286 -0.7692 7.9505 C.3 1 noname -0.0533 20 C15 -3.8489 -0.9891 3.0555 C.3 1 noname -0.0350 21 C16 -5.1732 0.1615 9.1150 C.3 1 noname -0.0535 22 C17 9.5299 -1.9089 -0.9790 C.3 1 noname 0.0462 23 C18 8.8003 -5.7844 0.5557 C.3 1 noname 0.0462 24 C19 -2.5601 -0.2228 1.1934 C.2 1 noname -0.0885 25 C20 -3.7131 -0.2220 1.8563 C.2 1 noname -0.0885 26 C21 -5.3185 -0.6592 10.3980 C.3 1 noname -0.0561 27 C22 -5.6630 0.2715 11.5625 C.3 1 noname -0.0654 28 C23 10.6700 -1.7444 -1.8760 C.2 1 noname 0.1354 29 C24 8.4250 -7.1942 0.6123 C.2 1 noname 0.1354 30 H1 4.2201 -2.4611 -1.0974 H 1 noname 0.0267 31 H2 4.7706 -1.0642 -0.1415 H 1 noname 0.0267 32 H3 3.0155 -3.3417 0.8830 H 1 noname 0.0266 33 H4 3.5660 -1.9447 1.8390 H 1 noname 0.0266 34 H5 5.3914 -3.9909 0.4635 H 1 noname 0.0279 35 H6 5.9419 -2.5940 1.4194 H 1 noname 0.0279 36 H7 1.8442 -1.8119 -0.6779 H 1 noname 0.0266 37 H8 2.3947 -0.4150 0.2781 H 1 noname 0.0266 38 H9 6.5960 -3.1103 -1.5170 H 1 noname 0.0430 39 H10 7.1465 -1.7134 -0.5610 H 1 noname 0.0430 40 H11 0.6396 -2.6924 1.3026 H 1 noname 0.0267 41 H12 1.1901 -1.2955 2.2585 H 1 noname 0.0267 42 H13 -0.5317 -1.1627 -0.2583 H 1 noname 0.0270 43 H14 0.0188 0.2343 0.6976 H 1 noname 0.0270 44 H15 8.8663 -3.7307 -1.9179 H 1 noname 0.0436 45 H16 9.9781 -3.9716 -0.5489 H 1 noname 0.0436 46 H17 6.7680 -5.0856 0.7049 H 1 noname 0.0436 47 H18 7.3488 -5.3072 -0.9629 H 1 noname 0.0436 48 H19 -5.1347 -1.6130 5.3767 H 1 noname 0.0267 49 H20 -3.4009 -1.3930 5.7138 H 1 noname 0.0267 50 H21 -1.7363 -2.0432 1.7221 H 1 noname 0.0309 51 H22 -1.1858 -0.6463 2.6781 H 1 noname 0.0309 52 H23 -5.6212 0.5654 6.4567 H 1 noname 0.0266 53 H24 -3.8873 0.7854 6.7938 H 1 noname 0.0266 54 H25 -5.1313 0.4555 4.0092 H 1 noname 0.0270 55 H26 -3.3975 0.6755 4.3463 H 1 noname 0.0270 56 H27 -5.6246 -1.5031 7.8242 H 1 noname 0.0266 57 H28 -3.8908 -1.2830 8.1613 H 1 noname 0.0266 58 H29 -4.6449 -1.7230 2.9292 H 1 noname 0.0309 59 H30 -2.9110 -1.5029 3.2663 H 1 noname 0.0309 60 H31 -6.1110 0.6754 8.9042 H 1 noname 0.0266 61 H32 -4.3772 0.8954 9.2414 H 1 noname 0.0266 62 H33 9.0706 -5.4400 1.5539 H 1 noname 0.0385 63 H34 9.6515 -5.6616 -0.1140 H 1 noname 0.0385 64 H35 8.6884 -1.3236 -1.3498 H 1 noname 0.0385 65 H36 9.8002 -1.5645 0.0192 H 1 noname 0.0385 66 H37 -2.4660 0.3083 0.3632 H 1 noname 0.0572 67 H38 -4.4773 0.3096 1.5195 H 1 noname 0.0572 68 H39 -6.1145 -1.3931 10.2717 H 1 noname 0.0264 69 H40 -4.3806 -1.1731 10.6088 H 1 noname 0.0264 70 H41 -5.7666 -0.3133 12.4766 H 1 noname 0.0230 71 H42 -6.6009 0.7853 11.3517 H 1 noname 0.0230 72 H43 -4.8671 1.0053 11.6889 H 1 noname 0.0230 73 H44 9.2787 -9.0298 0.7006 H 1 noname 0.2213 74 H45 11.6162 -0.3047 -2.9428 H 1 noname 0.2213 @BOND 1 1 29 1 2 1 73 1 3 2 28 1 4 2 74 1 5 3 29 2 6 4 28 2 7 5 10 1 8 5 13 1 9 5 14 1 10 6 7 1 11 6 8 1 12 6 30 1 13 6 31 1 14 7 9 1 15 7 32 1 16 7 33 1 17 8 10 1 18 8 34 1 19 8 35 1 20 9 11 1 21 9 36 1 22 9 37 1 23 10 38 1 24 10 39 1 25 11 12 1 26 11 40 1 27 11 41 1 28 12 15 1 29 12 42 1 30 12 43 1 31 13 22 1 32 13 44 1 33 13 45 1 34 14 23 1 35 14 46 1 36 14 47 1 37 15 24 1 38 15 50 1 39 15 51 1 40 16 17 1 41 16 18 1 42 16 48 1 43 16 49 1 44 17 19 1 45 17 52 1 46 17 53 1 47 18 20 1 48 18 54 1 49 18 55 1 50 19 21 1 51 19 56 1 52 19 57 1 53 20 25 1 54 20 58 1 55 20 59 1 56 21 26 1 57 21 60 1 58 21 61 1 59 22 28 1 60 22 64 1 61 22 65 1 62 23 29 1 63 23 62 1 64 23 63 1 65 24 25 2 66 24 66 1 67 25 67 1 68 26 27 1 69 26 68 1 70 26 69 1 71 27 70 1 72 27 71 1 73 27 72 1 @SUBSTRUCTURE 1 noname 1