@MOLECULE DB07434 56 57 1 SMALL USER_CHARGES @ATOM 1 O1 5.2432 3.6781 -6.6499 O.2 1 noname -0.1449 2 N1 4.3071 3.2221 -6.1274 N.2 1 noname -0.0166 3 O2 3.9494 2.0378 -6.3916 O.3 1 noname -0.1449 4 C1 3.6275 3.9330 -5.2697 C.2 1 noname 0.0327 5 C2 4.2680 4.9059 -4.5112 C.2 1 noname 0.0338 6 C3 2.2631 3.7173 -5.1145 C.2 1 noname 0.0338 7 C4 3.5441 5.6631 -3.5975 C.2 1 noname -0.0091 8 C5 1.5393 4.4745 -4.2008 C.2 1 noname -0.0091 9 C6 2.1798 5.4474 -3.4424 C.2 1 noname 0.0109 10 N2 1.4820 6.1774 -2.5616 N.3 1 noname -0.1330 11 C7 2.0790 6.6452 -1.4570 C.2 1 noname 0.1364 12 O3 3.2870 6.4007 -1.2481 O.2 1 noname -0.2709 13 C8 1.3187 7.4406 -0.4973 C.3 1 noname 0.0769 14 N3 2.1576 7.8144 0.5725 N.3 1 noname -0.0685 15 C9 1.6712 8.5538 1.5787 C.2 1 noname 0.0483 16 O4 0.4736 8.9121 1.5687 O.2 1 noname -0.2903 17 C10 2.5398 8.9409 2.6864 C.3 1 noname 0.0849 18 N4 1.8055 9.7091 3.6132 N.3 1 noname -0.0685 19 C11 3.0766 7.6853 3.3765 C.3 1 noname -0.0408 20 C12 2.1844 10.9635 3.8930 C.2 1 noname 0.0464 21 O5 3.1888 11.4528 3.3324 O.2 1 noname -0.2921 22 C13 1.4241 11.7589 4.8527 C.3 1 noname 0.1122 23 C14 1.4295 11.0909 6.1509 C.2 1 noname 0.0887 24 C15 2.0632 13.1424 4.9883 C.3 1 noname -0.0082 25 O6 0.3514 10.7424 6.6790 O.2 1 noname -0.2784 26 N5 2.5901 10.8515 6.7764 N.3 1 noname 0.0152 27 C16 2.0578 13.8103 3.6901 C.2 1 noname -0.0544 28 O7 2.5949 10.2567 7.9324 O.3 1 noname -0.3190 29 C17 2.5902 15.0881 3.5637 C.2 1 noname -0.0569 30 C18 1.5204 13.1685 2.5805 C.2 1 noname -0.0569 31 C19 2.5851 15.7241 2.3278 C.2 1 noname -0.0605 32 C20 1.5153 13.8044 1.3445 C.2 1 noname -0.0605 33 C21 2.0476 15.0822 1.2181 C.2 1 noname -0.0616 34 H1 5.3379 5.0751 -4.6329 H 1 noname 0.0647 35 H2 1.7609 2.9543 -5.7093 H 1 noname 0.0647 36 H3 4.0464 6.4261 -3.0028 H 1 noname 0.0640 37 H4 0.4694 4.3053 -4.0791 H 1 noname 0.0640 38 H5 0.5059 6.3749 -2.7303 H 1 noname 0.1371 39 H6 1.0322 8.3663 -0.9963 H 1 noname 0.0529 40 H7 0.5535 6.7920 -0.0708 H 1 noname 0.0529 41 H8 3.1302 7.5462 0.6193 H 1 noname 0.1316 42 H9 3.3304 9.5895 2.3090 H 1 noname 0.0563 43 H10 0.9887 9.3521 4.0880 H 1 noname 0.1318 44 H11 3.0219 7.8133 4.4575 H 1 noname 0.0251 45 H12 2.4769 6.8242 3.0817 H 1 noname 0.0251 46 H13 4.1135 7.5239 3.0817 H 1 noname 0.0251 47 H14 0.3929 11.8175 4.5046 H 1 noname 0.0498 48 H15 1.4209 13.7397 5.6354 H 1 noname 0.0329 49 H16 3.1122 12.9966 5.2461 H 1 noname 0.0329 50 H17 3.4742 11.1232 6.3707 H 1 noname 0.1641 51 H18 2.5943 9.3055 7.8028 H 1 noname 0.2380 52 H19 3.0116 15.5915 4.4339 H 1 noname 0.0625 53 H20 1.1030 12.1665 2.6796 H 1 noname 0.0625 54 H21 3.0025 16.7261 2.2287 H 1 noname 0.0622 55 H22 1.0938 13.3011 0.4744 H 1 noname 0.0622 56 H23 2.0436 15.5809 0.2489 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 17 18 1 19 17 19 1 20 18 20 1 21 20 21 2 22 20 22 1 23 22 23 1 24 22 24 1 25 23 25 2 26 23 26 1 27 24 27 1 28 26 28 1 29 27 29 2 30 27 30 1 31 29 31 1 32 30 32 2 33 31 33 2 34 32 33 1 35 5 34 1 36 6 35 1 37 7 36 1 38 8 37 1 39 10 38 1 40 13 39 1 41 13 40 1 42 14 41 1 43 17 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 19 46 1 48 22 47 1 49 24 48 1 50 24 49 1 51 26 50 1 52 28 51 1 53 29 52 1 54 30 53 1 55 31 54 1 56 32 55 1 57 33 56 1 @SUBSTRUCTURE 1 noname 1