@MOLECULE DB03456 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7227 -2.9798 0.0983 O.2 1 noname -0.2524 2 C1 -2.7067 -2.0626 -0.7508 C.2 1 noname 0.0511 3 O2 -1.6289 -1.1939 -1.0341 O.3 1 noname -0.1973 4 N1 -3.8103 -1.6767 -1.6521 N.3 1 noname -0.0300 5 C2 -0.5522 -1.6626 -0.2378 C.3 1 noname 0.0828 6 C3 -4.9932 -2.5695 -1.5418 C.3 1 noname 0.0902 7 C4 0.5482 -0.7191 -0.4466 C.2 1 noname -0.0434 8 C5 -6.1498 -2.0280 -2.3772 C.2 1 noname 0.0473 9 C6 -4.8278 -4.0122 -2.0734 C.3 1 noname -0.0264 10 C7 0.6384 0.4300 0.3989 C.2 1 noname -0.0497 11 C8 1.4575 -0.9441 -1.5263 C.2 1 noname -0.0497 12 O3 -6.7719 -2.7091 -3.2208 O.2 1 noname -0.2904 13 N2 -6.4553 -0.6155 -2.0831 N.3 1 noname -0.0715 14 C9 -4.4773 -3.9701 -3.5621 C.3 1 noname -0.0451 15 C10 1.6786 1.3918 0.1671 C.2 1 noname -0.0585 16 C11 2.5038 0.0077 -1.7722 C.2 1 noname -0.0585 17 C12 -7.4632 -0.1605 -3.0485 C.3 1 noname 0.0292 18 C13 -4.3137 -5.3975 -4.0881 C.3 1 noname -0.0627 19 C14 -3.1686 -3.2018 -3.7564 C.3 1 noname -0.0627 20 C15 2.5878 1.1527 -0.9145 C.2 1 noname -0.0611 21 C16 -6.9930 -0.0183 -4.5044 C.3 1 noname 0.0287 22 C17 -7.8882 1.2789 -2.7878 C.3 1 noname -0.0220 23 N3 -8.1030 0.7044 -5.1205 N.3 1 noname -0.0634 24 C18 -8.4890 1.7196 -4.1307 C.3 1 noname 0.0144 25 C19 -7.6914 1.2884 -6.1994 C.1 1 noname 0.0040 26 N4 -7.3264 1.8066 -7.1566 N.1 1 noname -0.1776 27 H1 -3.7611 -0.8855 -2.2780 H 1 noname 0.1343 28 H2 -0.8687 -1.5858 0.8025 H 1 noname 0.0625 29 H3 -0.2507 -2.6272 -0.6460 H 1 noname 0.0625 30 H4 -5.1335 -2.5633 -0.4609 H 1 noname 0.0567 31 H5 -3.9662 -4.4424 -1.5628 H 1 noname 0.0290 32 H6 -5.8029 -4.4931 -1.9966 H 1 noname 0.0290 33 H7 -0.0764 0.5709 1.2096 H 1 noname 0.0626 34 H8 1.3545 -1.8295 -2.1537 H 1 noname 0.0626 35 H9 -6.0454 -0.0568 -1.3483 H 1 noname 0.1314 36 H10 -5.2766 -3.4706 -4.1096 H 1 noname 0.0298 37 H11 1.7754 2.2781 0.7943 H 1 noname 0.0622 38 H12 3.2139 -0.1350 -2.5867 H 1 noname 0.0622 39 H13 -8.1994 -0.9481 -2.8880 H 1 noname 0.0483 40 H14 -4.2346 -6.0874 -3.2479 H 1 noname 0.0233 41 H15 -5.1791 -5.6624 -4.6955 H 1 noname 0.0233 42 H16 -3.4107 -5.4596 -4.6955 H 1 noname 0.0233 43 H17 -2.7452 -2.9533 -2.7832 H 1 noname 0.0233 44 H18 -2.4635 -3.8199 -4.3122 H 1 noname 0.0233 45 H19 -3.3646 -2.2849 -4.3122 H 1 noname 0.0233 46 H20 3.3821 1.8773 -1.0937 H 1 noname 0.0622 47 H21 -6.1201 0.6338 -4.5334 H 1 noname 0.0458 48 H22 -6.9504 -1.0067 -4.9618 H 1 noname 0.0458 49 H23 -8.6869 1.2642 -2.0462 H 1 noname 0.0296 50 H24 -6.9885 1.8674 -2.6081 H 1 noname 0.0296 51 H25 -9.5748 1.6757 -4.0459 H 1 noname 0.0443 52 H26 -8.0028 2.6481 -4.4301 H 1 noname 0.0443 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 17 13 1 17 14 18 1 18 14 19 1 19 15 20 2 20 16 20 1 21 17 21 1 22 17 22 1 23 21 23 1 24 22 24 1 25 23 25 1 26 23 24 1 27 25 26 3 28 4 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 24 51 1 53 24 52 1 @SUBSTRUCTURE 1 noname 1