@MOLECULE 127377 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.7004 -0.0612 1.6543 O.2 1 noname -0.2509 2 C1 5.4863 0.2337 1.6922 C.2 1 noname 0.1315 3 N1 4.8622 1.0699 0.8135 N.3 1 noname -0.0966 4 N2 4.6110 -0.2309 2.6079 N.3 1 noname -0.1028 5 C2 3.5668 1.1429 1.1890 C.2 1 noname 0.0661 6 C3 5.4174 1.7262 -0.3461 C.3 1 noname 0.0260 7 C4 3.4385 0.3526 2.3342 C.2 1 noname 0.0538 8 C5 4.8784 -1.1476 3.6454 C.3 1 noname 0.0008 9 C6 2.4455 1.8091 0.6384 C.2 1 noname 0.0543 10 C7 5.7379 3.2472 -0.1123 C.3 1 noname -0.0237 11 C8 6.4688 0.8996 -1.1642 C.3 1 noname -0.0237 12 C9 2.2301 0.2715 3.0505 C.2 1 noname 0.0381 13 N3 2.4344 2.4721 -0.5492 N.2 1 noname -0.2167 14 C10 1.2292 1.7231 1.3882 C.2 1 noname 0.0277 15 C11 7.0762 3.7496 -0.7307 C.3 1 noname 0.0002 16 C12 7.9132 1.2844 -0.7403 C.3 1 noname 0.0002 17 N4 1.1796 0.9893 2.5471 N.2 1 noname -0.2297 18 C13 1.2979 3.0579 -1.0451 C.2 1 noname 0.0260 19 C14 0.0638 2.3494 0.9142 C.2 1 noname 0.0049 20 N5 8.1975 2.7560 -0.7459 N.3 1 noname -0.2948 21 C15 1.3569 3.6993 -2.2987 C.2 1 noname -0.0106 22 C16 0.0927 3.0263 -0.3088 C.2 1 noname -0.0018 23 C17 9.1132 3.0713 -1.8411 C.3 1 noname 0.0722 24 C18 2.5883 4.3049 -2.7305 C.2 1 noname 0.0294 25 C19 0.1988 3.7548 -3.1603 C.2 1 noname -0.0064 26 C20 9.6551 4.4136 -1.6513 C.2 1 noname 0.0396 27 N6 2.5894 4.9207 -3.9614 N.2 1 noname -0.2195 28 C21 0.2277 4.4052 -4.4222 C.2 1 noname 0.0114 29 O2 10.8884 4.5787 -1.5319 O.2 1 noname -0.2935 30 N7 8.8303 5.4687 -1.6050 N.3 1 noname -0.0863 31 C22 1.4740 4.9812 -4.7840 C.2 1 noname 0.0652 32 O3 1.5774 5.6116 -5.9733 O.3 1 noname -0.2437 33 C23 1.2495 6.9837 -5.8119 C.3 1 noname 0.0440 34 H1 4.5268 1.6844 -0.9732 H 1 noname 0.0477 35 H2 4.7806 -2.1646 3.2658 H 1 noname 0.0404 36 H3 5.8925 -0.9933 4.0141 H 1 noname 0.0404 37 H4 4.1689 -0.9933 4.4584 H 1 noname 0.0404 38 H5 4.9550 3.7971 -0.6346 H 1 noname 0.0296 39 H6 5.8578 3.3610 0.9651 H 1 noname 0.0296 40 H7 6.3336 -0.1449 -0.8834 H 1 noname 0.0296 41 H8 6.3631 1.2020 -2.2061 H 1 noname 0.0296 42 H9 2.1128 -0.3223 3.9570 H 1 noname 0.0857 43 H10 6.8697 3.9485 -1.7823 H 1 noname 0.0431 44 H11 7.4280 4.5526 -0.0830 H 1 noname 0.0431 45 H12 8.0178 0.9820 0.3016 H 1 noname 0.0431 46 H13 8.5765 0.8673 -1.4981 H 1 noname 0.0431 47 H14 -0.8590 2.3104 1.4930 H 1 noname 0.0646 48 H15 -0.8057 3.5190 -0.6806 H 1 noname 0.0646 49 H16 9.9517 2.3796 -1.7598 H 1 noname 0.0527 50 H17 8.5163 3.0993 -2.7527 H 1 noname 0.0527 51 H18 3.5025 4.2972 -2.1369 H 1 noname 0.0847 52 H19 -0.7343 3.2873 -2.8458 H 1 noname 0.0631 53 H20 -0.6477 4.4587 -5.0695 H 1 noname 0.0667 54 H21 9.2085 6.4050 -1.5876 H 1 noname 0.1271 55 H22 7.8303 5.3276 -1.5876 H 1 noname 0.1271 56 H23 1.1927 7.2212 -4.7496 H 1 noname 0.0535 57 H24 2.0176 7.5985 -6.2811 H 1 noname 0.0535 58 H25 0.2864 7.1848 -6.2811 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 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 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 2 33 26 30 1 34 27 31 2 35 28 31 1 36 31 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1