@MOLECULE 127372 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5689 2.0638 1.5578 O.2 1 noname -0.2521 2 C1 -2.3718 1.1290 1.7677 C.2 1 noname 0.1287 3 N1 -2.1511 0.1160 2.6283 N.3 1 noname -0.0970 4 N2 -3.5732 1.0042 1.1606 N.3 1 noname -0.1088 5 C2 -3.2530 -0.6546 2.5591 C.2 1 noname 0.0648 6 C3 -1.0101 -0.0925 3.4299 C.3 1 noname 0.0374 7 C4 -4.1362 -0.1126 1.6234 C.2 1 noname 0.0526 8 C5 -3.6438 -1.7748 3.3141 C.2 1 noname 0.0540 9 C6 -0.0395 -0.8983 2.6949 C.2 1 noname -0.0483 10 C7 -5.3524 -0.7479 1.2664 C.2 1 noname 0.0367 11 N3 -3.0347 -2.1250 4.4668 N.2 1 noname -0.2168 12 C8 -4.8663 -2.4201 2.9401 C.2 1 noname 0.0272 13 C9 0.3683 -2.1273 3.2003 C.2 1 noname -0.0529 14 C10 0.4766 -0.4365 1.4897 C.2 1 noname -0.0529 15 N4 -5.6543 -1.9025 1.9374 N.2 1 noname -0.2300 16 C11 -3.5473 -3.0692 5.3132 C.2 1 noname 0.0260 17 C12 -5.3154 -3.5417 3.6790 C.2 1 noname 0.0048 18 C13 1.2924 -2.8945 2.5005 C.2 1 noname -0.0594 19 C14 1.4007 -1.2037 0.7899 C.2 1 noname -0.0594 20 C15 -3.0853 -3.0390 6.6791 C.2 1 noname -0.0106 21 C16 -4.6309 -3.8771 4.8667 C.2 1 noname -0.0018 22 C17 1.8085 -2.4327 1.2953 C.2 1 noname -0.0613 23 C18 -2.5916 -1.8027 7.2421 C.2 1 noname 0.0294 24 C19 -3.1950 -4.1439 7.5896 C.2 1 noname -0.0064 25 N5 -2.2337 -1.7485 8.5736 N.2 1 noname -0.2195 26 C20 -2.8225 -4.0829 8.9639 C.2 1 noname 0.0114 27 C21 -2.3225 -2.8271 9.4264 C.2 1 noname 0.0652 28 O2 -1.9331 -2.6959 10.7123 O.3 1 noname -0.2437 29 C22 -0.5551 -3.0196 10.8249 C.3 1 noname 0.0440 30 H1 -3.9780 1.6334 0.4820 H 1 noname 0.1386 31 H2 -0.5653 0.8902 3.5865 H 1 noname 0.0490 32 H3 -1.3428 -0.6824 4.2840 H 1 noname 0.0490 33 H4 -6.0302 -0.3630 0.5043 H 1 noname 0.0857 34 H5 -0.0364 -2.4894 4.1453 H 1 noname 0.0626 35 H6 0.1568 0.5272 1.0934 H 1 noname 0.0626 36 H7 -6.1672 -4.1324 3.3418 H 1 noname 0.0646 37 H8 1.6122 -3.8582 2.8968 H 1 noname 0.0622 38 H9 1.8054 -0.8416 -0.1551 H 1 noname 0.0622 39 H10 -4.9373 -4.7549 5.4357 H 1 noname 0.0646 40 H11 2.5331 -3.0343 0.7466 H 1 noname 0.0622 41 H12 -2.4871 -0.8931 6.6507 H 1 noname 0.0847 42 H13 -3.5861 -5.0893 7.2136 H 1 noname 0.0631 43 H14 -2.9146 -4.9462 9.6228 H 1 noname 0.0667 44 H15 -0.2818 -3.0838 11.8781 H 1 noname 0.0535 45 H16 -0.3663 -3.9781 10.3415 H 1 noname 0.0535 46 H17 0.0407 -2.2453 10.3415 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 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 2 14 9 14 1 15 10 15 2 16 11 16 1 17 12 17 2 18 12 15 1 19 13 18 1 20 14 19 2 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 2 25 19 22 1 26 20 23 2 27 20 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 4 30 1 35 6 31 1 36 6 32 1 37 10 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 24 42 1 47 26 43 1 48 29 44 1 49 29 45 1 50 29 46 1 @SUBSTRUCTURE 1 noname 1