@MOLECULE 119057992 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.1407 -0.5014 0.1441 O.2 1 noname -0.2743 2 N1 -1.8712 -4.1159 1.2392 N.3 1 noname -0.3025 3 N2 -0.1269 -0.8299 0.0077 N.3 1 noname -0.1308 4 C1 -1.2943 -1.3304 0.7722 C.3 1 noname 0.0271 5 C2 -2.3564 -2.1163 -0.1267 C.3 1 noname -0.0148 6 C3 -0.9780 -1.8522 2.2135 C.3 1 noname -0.0235 7 C4 -2.9401 -3.3664 0.5212 C.3 1 noname 0.0023 8 C5 -1.3107 -3.3435 2.3859 C.3 1 noname -0.0002 9 C6 -1.9916 -2.6215 -1.5349 C.3 1 noname -0.0598 10 C7 -2.5340 -5.0697 2.0975 C.3 1 noname 0.0023 11 C8 -3.5984 -6.0770 1.6729 C.3 1 noname 0.0131 12 C9 -0.2987 -0.0265 -1.1472 C.2 1 noname -0.0207 13 C10 1.1635 -1.2783 0.2861 C.2 1 noname 0.1336 14 C11 1.5243 -2.6907 0.5744 C.3 1 noname 0.0215 15 C12 -4.2231 -6.7197 2.8411 C.2 1 noname -0.0570 16 C13 0.6115 -0.1349 -2.2427 C.2 1 noname -0.0346 17 C14 -1.3973 0.8397 -1.3692 C.2 1 noname -0.0346 18 C15 1.1680 -3.6230 -0.5968 C.3 1 noname -0.0478 19 C16 0.4771 0.5720 -3.4450 C.2 1 noname -0.0539 20 C17 -1.5667 1.5363 -2.5930 C.2 1 noname -0.0539 21 C18 -5.2793 -7.5973 2.5391 C.2 1 noname -0.0637 22 C19 -3.8215 -6.5480 4.2048 C.2 1 noname -0.0637 23 C20 -0.6349 1.3986 -3.6329 C.2 1 noname -0.0613 24 C21 1.5610 -5.0588 -0.2436 C.3 1 noname -0.0649 25 C22 -5.8892 -8.3278 3.5737 C.2 1 noname -0.0630 26 C23 -4.4282 -7.2748 5.2277 C.2 1 noname -0.0630 27 C24 -5.4620 -8.1708 4.9064 C.2 1 noname -0.0684 28 H1 -1.8352 -0.4586 1.1460 H 1 noname 0.0480 29 H2 -3.2046 -1.4591 -0.2974 H 1 noname 0.0329 30 H3 -1.5394 -1.2681 2.9427 H 1 noname 0.0296 31 H4 0.0683 -1.6695 2.4584 H 1 noname 0.0296 32 H5 -3.7195 -3.0795 1.2271 H 1 noname 0.0433 33 H6 -3.4044 -3.9866 -0.2454 H 1 noname 0.0433 34 H7 -1.9496 -3.4747 3.2592 H 1 noname 0.0431 35 H8 -0.4155 -3.8652 2.7244 H 1 noname 0.0431 36 H9 -2.8517 -3.1274 -1.9736 H 1 noname 0.0234 37 H10 -1.7084 -1.7762 -2.1621 H 1 noname 0.0234 38 H11 -1.1564 -3.3185 -1.4658 H 1 noname 0.0234 39 H12 -2.8483 -4.5746 3.0163 H 1 noname 0.0434 40 H13 -1.7226 -5.6627 2.5196 H 1 noname 0.0434 41 H14 -4.3635 -5.5708 1.0843 H 1 noname 0.0329 42 H15 -3.2079 -6.8252 0.9830 H 1 noname 0.0329 43 H16 1.0048 -3.0221 1.4736 H 1 noname 0.0361 44 H17 2.5968 -2.7797 0.7469 H 1 noname 0.0361 45 H18 1.4113 -0.7551 -2.2196 H 1 noname 0.0639 46 H19 -2.1158 0.9802 -0.6631 H 1 noname 0.0639 47 H20 0.0955 -3.5758 -0.7855 H 1 noname 0.0268 48 H21 1.7082 -3.3076 -1.4895 H 1 noname 0.0268 49 H22 1.1757 0.4716 -4.1835 H 1 noname 0.0623 50 H23 -2.3749 2.1418 -2.7400 H 1 noname 0.0623 51 H24 -5.6166 -7.7333 1.5697 H 1 noname 0.0625 52 H25 -3.0727 -5.9128 4.5044 H 1 noname 0.0625 53 H26 -0.7541 1.8904 -4.5291 H 1 noname 0.0622 54 H27 1.3087 -5.7192 -1.0732 H 1 noname 0.0230 55 H28 1.0209 -5.3742 0.6491 H 1 noname 0.0230 56 H29 2.6335 -5.1060 -0.0549 H 1 noname 0.0230 57 H30 -6.6397 -8.9790 3.3433 H 1 noname 0.0622 58 H31 -4.1025 -7.1484 6.1910 H 1 noname 0.0622 59 H32 -5.8976 -8.7054 5.6531 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 7 1 3 2 8 1 4 2 10 1 5 4 3 1 6 3 12 1 7 3 13 1 8 4 5 1 9 4 6 1 10 4 28 1 11 5 7 1 12 5 9 1 13 5 29 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 32 1 18 7 33 1 19 8 34 1 20 8 35 1 21 9 36 1 22 9 37 1 23 9 38 1 24 10 11 1 25 10 39 1 26 10 40 1 27 11 15 1 28 11 41 1 29 11 42 1 30 12 16 2 31 12 17 1 32 13 14 1 33 14 18 1 34 14 43 1 35 14 44 1 36 15 21 2 37 15 22 1 38 16 19 1 39 16 45 1 40 17 20 2 41 17 46 1 42 18 24 1 43 18 47 1 44 18 48 1 45 19 23 2 46 19 49 1 47 20 23 1 48 20 50 1 49 21 25 1 50 21 51 1 51 22 26 2 52 22 52 1 53 23 53 1 54 24 54 1 55 24 55 1 56 24 56 1 57 25 27 2 58 25 57 1 59 26 27 1 60 26 58 1 61 27 59 1 @SUBSTRUCTURE 1 noname 1