@MOLECULE 69538132 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 -7.6545 -4.0022 -0.5987 O.2 1 noname -0.2884 2 O2 -7.4331 -3.9790 3.5090 O.2 1 noname -0.2904 3 O3 -3.9022 -1.3570 -3.1116 O.3 1 noname -0.2149 4 O4 -2.9780 -1.3568 -1.0577 O.2 1 noname -0.2507 5 N1 -7.1961 -2.3760 1.0608 N.3 1 noname -0.0560 6 N2 -4.5150 -3.1396 0.0210 N.3 1 noname -0.2970 7 N3 -6.6333 -2.0691 4.7482 N.3 1 noname -0.0715 8 N4 -4.3601 0.8282 10.4067 N.3 1 noname -0.1374 9 N5 -6.4481 0.6283 11.1894 N.2 1 noname -0.2746 10 C1 -5.4483 -5.5383 -0.2768 C.3 1 noname -0.0174 11 C2 -5.4694 -4.1656 0.4865 C.3 1 noname 0.0849 12 C3 -4.0031 -6.0913 -0.5425 C.3 1 noname -0.0485 13 C4 -6.4695 -6.6060 0.3085 C.3 1 noname -0.0485 14 C5 -6.6921 -1.9030 2.3404 C.3 1 noname 0.0918 15 C6 -3.7309 -7.6075 -0.3624 C.3 1 noname -0.0529 16 C7 -5.8369 -7.5904 1.3416 C.3 1 noname -0.0529 17 C8 -4.5610 -8.2917 0.7814 C.3 1 noname -0.0533 18 C9 -8.2257 -1.3722 0.8284 C.3 1 noname 0.0087 19 C10 -7.7059 -0.7486 2.1442 C.3 1 noname -0.0152 20 C11 -6.8597 -3.5384 0.2472 C.2 1 noname 0.0541 21 C12 -6.9817 -2.8141 3.5508 C.2 1 noname 0.0474 22 C13 -4.7856 -2.8224 -1.3803 C.3 1 noname 0.0830 23 C14 -6.9210 -2.9007 5.9116 C.3 1 noname 0.0278 24 C15 -3.8419 -1.8079 -1.8406 C.2 1 noname 0.1421 25 C16 -6.5805 -2.0947 7.0776 C.2 1 noname -0.0443 26 C17 -5.2281 -2.1050 7.5609 C.2 1 noname -0.0439 27 C18 -7.5997 -1.2779 7.6741 C.2 1 noname -0.0439 28 C19 -4.8833 -1.2691 8.6660 C.2 1 noname -0.0343 29 C20 -7.2555 -0.4415 8.7789 C.2 1 noname -0.0343 30 C21 -5.9031 -0.4513 9.2537 C.2 1 noname -0.0251 31 C22 -5.5744 0.3474 10.3042 C.2 1 noname -0.0768 32 H1 -5.8364 -5.3052 -1.2683 H 1 noname 0.0323 33 H2 -5.2640 -4.3205 1.5546 H 1 noname 0.0565 34 H3 -3.6701 -5.7774 -1.5318 H 1 noname 0.0270 35 H4 -3.3746 -5.5619 0.1736 H 1 noname 0.0270 36 H5 -6.9112 -7.1734 -0.5107 H 1 noname 0.0270 37 H6 -7.3157 -6.0916 0.7640 H 1 noname 0.0270 38 H7 -5.6371 -1.6087 2.2828 H 1 noname 0.0569 39 H8 -3.9156 -8.1241 -1.3043 H 1 noname 0.0267 40 H9 -2.6677 -7.7645 -0.1807 H 1 noname 0.0267 41 H10 -6.5722 -8.3444 1.6224 H 1 noname 0.0267 42 H11 -5.5190 -6.9914 2.1949 H 1 noname 0.0267 43 H12 -4.8058 -9.3135 0.4913 H 1 noname 0.0266 44 H13 -3.9025 -8.3752 1.6460 H 1 noname 0.0266 45 H14 -9.2080 -1.8130 0.9985 H 1 noname 0.0436 46 H15 -8.0822 -0.8644 -0.1253 H 1 noname 0.0436 47 H16 -8.4813 -0.8123 2.9076 H 1 noname 0.0301 48 H17 -7.2179 0.2132 1.9862 H 1 noname 0.0301 49 H18 -3.5612 -3.4954 0.1117 H 1 noname 0.1235 50 H19 -5.8028 -2.4429 -1.4770 H 1 noname 0.0536 51 H20 -4.6746 -3.7227 -1.9846 H 1 noname 0.0536 52 H21 -6.2705 -1.1698 4.7703 H 1 noname 0.1314 53 H22 -7.9842 -3.1400 5.9332 H 1 noname 0.0483 54 H23 -6.3236 -3.8060 5.8034 H 1 noname 0.0483 55 H24 -3.6255 -0.4402 -3.3200 H 1 noname 0.2213 56 H25 -4.5253 -2.6998 7.1219 H 1 noname 0.0626 57 H26 -8.5541 -1.2949 7.3144 H 1 noname 0.0626 58 H27 -3.9305 -1.2543 9.0297 H 1 noname 0.0630 59 H28 -7.9579 0.1512 9.2214 H 1 noname 0.0630 60 H29 -4.2946 1.3733 11.2064 H 1 noname 0.1257 61 H30 -4.1606 1.3712 9.6280 H 1 noname 0.1257 62 H31 -6.2221 1.1775 11.9116 H 1 noname 0.1888 @BOND 1 1 20 2 2 2 21 2 3 3 24 1 4 3 55 1 5 4 24 2 6 5 14 1 7 5 18 1 8 5 20 1 9 11 6 1 10 6 22 1 11 6 49 1 12 7 21 1 13 7 23 1 14 7 52 1 15 8 31 1 16 8 60 1 17 8 61 1 18 9 31 2 19 9 62 1 20 10 11 1 21 10 12 1 22 10 13 1 23 10 32 1 24 11 20 1 25 11 33 1 26 12 15 1 27 12 34 1 28 12 35 1 29 13 16 1 30 13 36 1 31 13 37 1 32 14 19 1 33 14 21 1 34 14 38 1 35 15 17 1 36 15 39 1 37 15 40 1 38 16 17 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 18 19 1 44 18 45 1 45 18 46 1 46 19 47 1 47 19 48 1 48 22 24 1 49 22 50 1 50 22 51 1 51 23 25 1 52 23 53 1 53 23 54 1 54 25 26 2 55 25 27 1 56 26 28 1 57 26 56 1 58 27 29 2 59 27 57 1 60 28 30 2 61 28 58 1 62 29 30 1 63 29 59 1 64 30 31 1 @SUBSTRUCTURE 1 noname 1