@MOLECULE 72941647 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8482 -0.8088 -1.3479 O.2 1 noname -0.2933 2 O2 1.6236 -0.5771 2.3296 O.2 1 noname -0.2933 3 O3 -0.9816 -0.7130 -6.1338 O.3 1 noname -0.2080 4 O4 6.4407 -0.6031 1.4714 O.3 1 noname -0.2080 5 O5 -1.3338 -1.6866 -8.0404 O.2 1 noname -0.2601 6 O6 8.3480 -1.5506 1.9044 O.2 1 noname -0.2601 7 N1 -0.4084 1.0668 -3.0019 N.3 1 noname -0.1388 8 N2 3.3533 1.1651 0.8252 N.3 1 noname -0.1388 9 C1 1.2015 0.2488 0.1891 C.2 1 noname 0.0063 10 C2 0.2175 0.2007 -0.8294 C.2 1 noname 0.0063 11 C3 2.2541 1.1968 0.0804 C.2 1 noname -0.0156 12 C4 0.3124 1.1356 -1.8916 C.2 1 noname -0.0156 13 C5 0.6435 -2.0525 0.8323 C.2 1 noname 0.0220 14 C6 -0.3056 -2.1248 -0.2216 C.2 1 noname 0.0220 15 C7 1.1632 -0.7735 1.1832 C.2 1 noname 0.0792 16 C8 -0.7106 -0.8998 -0.8278 C.2 1 noname 0.0792 17 C9 2.3249 2.1038 -0.9865 C.2 1 noname -0.0408 18 C10 1.3463 2.0814 -1.9708 C.2 1 noname -0.0408 19 C11 1.1100 -3.2464 1.4321 C.2 1 noname -0.0070 20 C12 -0.7427 -3.3917 -0.6785 C.2 1 noname -0.0070 21 C13 4.2747 0.1155 0.5770 C.3 1 noname 0.0242 22 C14 -0.1154 0.0293 -3.9442 C.3 1 noname 0.0242 23 C15 -0.2231 -4.5708 -0.1134 C.2 1 noname -0.0302 24 C16 0.6913 -4.4991 0.9505 C.2 1 noname -0.0302 25 C17 -1.2012 0.1155 -4.9997 C.3 1 noname 0.0696 26 C18 5.1459 -0.0716 1.8005 C.3 1 noname 0.0696 27 C19 7.5138 -0.7052 2.3055 C.2 1 noname 0.0946 28 C20 -1.7800 -0.8344 -7.2341 C.2 1 noname 0.0946 29 C21 7.6360 -0.0023 3.5110 C.2 1 noname 0.0489 30 C22 -3.0272 -0.1902 -7.4053 C.2 1 noname 0.0489 31 C23 8.1990 -0.6704 4.6601 C.3 1 noname -0.0344 32 C24 -4.1204 -0.9529 -7.9866 C.3 1 noname -0.0344 33 C25 7.1628 1.2535 3.6415 C.2 1 noname -0.0353 34 C26 -3.2747 1.0789 -7.0243 C.2 1 noname -0.0353 35 H1 3.1255 2.7149 -1.1275 H 1 noname 0.0640 36 H2 1.4649 2.6733 -2.8029 H 1 noname 0.0640 37 H3 -0.9483 1.8440 -3.2404 H 1 noname 0.1282 38 H4 3.5990 1.9445 1.3531 H 1 noname 0.1282 39 H5 1.7925 -3.2177 2.1910 H 1 noname 0.0630 40 H6 -1.4081 -3.4691 -1.4496 H 1 noname 0.0630 41 H7 -0.0817 -0.9639 -3.4879 H 1 noname 0.0456 42 H8 0.8509 0.2287 -4.4225 H 1 noname 0.0456 43 H9 3.7924 -0.8275 0.3231 H 1 noname 0.0456 44 H10 4.9137 0.3712 -0.2632 H 1 noname 0.0456 45 H11 -0.4983 -5.4834 -0.4869 H 1 noname 0.0622 46 H12 1.0689 -5.3581 1.3615 H 1 noname 0.0622 47 H13 -2.1681 -0.1034 -4.5419 H 1 noname 0.0586 48 H14 -1.1543 1.1513 -5.3250 H 1 noname 0.0586 49 H15 4.6471 -0.7390 2.5032 H 1 noname 0.0586 50 H16 5.3139 0.8868 2.2917 H 1 noname 0.0586 51 H17 7.5883 -1.5374 4.9116 H 1 noname 0.0281 52 H18 8.2200 0.0169 5.5059 H 1 noname 0.0281 53 H19 -4.3345 -1.8175 -7.3584 H 1 noname 0.0281 54 H20 -5.0077 -0.3232 -8.0527 H 1 noname 0.0281 55 H21 -3.8385 -1.2894 -8.9842 H 1 noname 0.0281 56 H22 9.2139 -0.9950 4.4305 H 1 noname 0.0281 57 H23 -4.1884 1.4692 -6.9782 H 1 noname 0.0542 58 H24 -2.5481 1.6973 -6.7678 H 1 noname 0.0542 59 H25 6.7890 1.7252 2.8646 H 1 noname 0.0542 60 H26 7.1330 1.7582 4.5010 H 1 noname 0.0542 @BOND 1 1 16 2 2 2 15 2 3 3 25 1 4 3 28 1 5 4 26 1 6 4 27 1 7 5 28 2 8 6 27 2 9 7 12 1 10 7 22 1 11 7 37 1 12 8 11 1 13 8 21 1 14 8 38 1 15 9 10 1 16 9 11 2 17 9 15 1 18 10 12 2 19 10 16 1 20 11 17 1 21 12 18 1 22 13 14 1 23 13 15 1 24 13 19 2 25 14 16 1 26 14 20 2 27 17 18 2 28 17 35 1 29 18 36 1 30 19 24 1 31 19 39 1 32 20 23 1 33 20 40 1 34 21 26 1 35 21 43 1 36 21 44 1 37 22 25 1 38 22 41 1 39 22 42 1 40 23 24 2 41 23 45 1 42 24 46 1 43 25 47 1 44 25 48 1 45 26 49 1 46 26 50 1 47 27 29 1 48 28 30 1 49 29 31 1 50 29 33 2 51 30 32 1 52 30 34 2 53 31 51 1 54 31 52 1 55 31 56 1 56 32 53 1 57 32 54 1 58 32 55 1 59 33 59 1 60 33 60 1 61 34 57 1 62 34 58 1 @SUBSTRUCTURE 1 noname 1