@MOLECULE 127400 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 0.1166 5.2766 -2.7374 O.2 1 noname -0.2509 2 C1 -0.1199 4.0823 -3.0205 C.2 1 noname 0.1314 3 N1 0.4548 3.4090 -4.0582 N.3 1 noname -0.0966 4 N2 -0.9723 3.2974 -2.3423 N.3 1 noname -0.1028 5 C2 -0.0535 2.1613 -4.0150 C.2 1 noname 0.0662 6 C3 1.3900 3.9200 -5.0427 C.3 1 noname 0.0237 7 C4 -0.9486 2.1041 -2.9505 C.2 1 noname 0.0538 8 C5 -1.7391 3.6572 -1.2151 C.3 1 noname 0.0008 9 C6 0.1483 1.0044 -4.8135 C.2 1 noname 0.0553 10 C7 0.6597 4.3278 -6.3797 C.3 1 noname -0.0359 11 C8 2.4836 4.9145 -4.5026 C.3 1 noname -0.0359 12 C9 -1.6804 0.9391 -2.6395 C.2 1 noname 0.0381 13 N3 1.0345 0.9441 -5.8268 N.2 1 noname -0.2122 14 C10 -0.5978 -0.1676 -4.4925 C.2 1 noname 0.0314 15 C11 1.2401 5.5726 -7.1097 C.3 1 noname -0.0406 16 C12 2.0788 6.3998 -4.7226 C.3 1 noname -0.0406 17 N4 -1.4635 -0.1467 -3.4387 N.2 1 noname -0.2292 18 C13 1.2763 -0.1870 -6.5397 C.2 1 noname 0.0276 19 C14 -0.4425 -1.3534 -5.2592 C.2 1 noname 0.0061 20 C15 1.6145 6.7678 -6.1723 C.3 1 noname 0.0325 21 C16 2.4222 -0.0553 -7.3592 C.2 1 noname 0.0218 22 C17 0.5138 -1.3797 -6.3029 C.2 1 noname 0.0024 23 C18 2.7309 7.5814 -6.8410 C.2 1 noname 0.0340 24 C19 2.7288 1.0149 -8.2056 C.2 1 noname 0.0348 25 C20 3.5771 -0.8291 -7.3093 C.2 1 noname -0.0492 26 O2 2.5469 8.7868 -7.1163 O.2 1 noname -0.2974 27 N5 3.9030 6.9996 -7.1299 N.3 1 noname -0.0899 28 N6 3.9808 0.8484 -8.6020 N.2 1 noname -0.2901 29 N7 4.4861 -0.2295 -8.0754 N.3 1 noname -0.0093 30 C21 5.8011 -0.6932 -8.2853 C.3 1 noname -0.0146 31 C22 6.7974 0.3659 -7.8094 C.3 1 noname 0.0609 32 O3 8.1216 -0.1011 -8.0207 O.3 1 noname -0.3945 33 H1 1.9695 3.0166 -5.2327 H 1 noname 0.0476 34 H2 -2.0843 2.7563 -0.7078 H 1 noname 0.0404 35 H3 -1.1271 4.2468 -0.5324 H 1 noname 0.0404 36 H4 -2.5988 4.2468 -1.5336 H 1 noname 0.0404 37 H5 0.8149 3.4960 -7.0667 H 1 noname 0.0283 38 H6 -0.3513 4.6132 -6.0889 H 1 noname 0.0283 39 H7 2.5255 4.7709 -3.4229 H 1 noname 0.0283 40 H8 3.3748 4.7526 -5.1090 H 1 noname 0.0283 41 H9 -2.3875 0.8801 -1.8121 H 1 noname 0.0857 42 H10 2.1784 5.2393 -7.5531 H 1 noname 0.0275 43 H11 0.4353 5.9380 -7.7476 H 1 noname 0.0275 44 H12 1.2075 6.5577 -4.0870 H 1 noname 0.0275 45 H13 2.9892 6.9744 -4.5519 H 1 noname 0.0275 46 H14 -1.0505 -2.2333 -5.0491 H 1 noname 0.0646 47 H15 0.6943 7.3396 -6.0529 H 1 noname 0.0397 48 H16 0.6571 -2.2807 -6.8993 H 1 noname 0.0646 49 H17 2.0928 1.8468 -8.5084 H 1 noname 0.0863 50 H18 3.7430 -1.7553 -6.7591 H 1 noname 0.0816 51 H19 3.9558 5.9969 -7.2388 H 1 noname 0.1271 52 H20 4.7336 7.5638 -7.2388 H 1 noname 0.1271 53 H21 5.9039 -1.5688 -7.6443 H 1 noname 0.0514 54 H22 5.9025 -0.7939 -9.3659 H 1 noname 0.0514 55 H23 6.6919 1.2410 -8.4505 H 1 noname 0.0580 56 H24 6.6933 0.4661 -6.7290 H 1 noname 0.0580 57 H25 8.5471 -0.2511 -7.1733 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1