@MOLECULE 125281 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3170 2.3094 -1.8588 O.3 1 noname -0.2487 2 C1 -0.9496 1.2916 -1.0516 C.2 1 noname 0.0324 3 C2 -0.1596 2.9054 -2.4258 C.3 1 noname 0.0440 4 N1 -0.6987 1.5341 0.2891 N.2 1 noname -0.2277 5 C3 -0.8243 -0.0096 -1.5799 C.2 1 noname 0.0027 6 C4 -0.2925 0.5625 1.1875 C.2 1 noname 0.0075 7 C5 -0.4164 -1.0149 -0.6703 C.2 1 noname -0.0267 8 C6 -0.1123 -0.7607 0.7114 C.2 1 noname -0.0102 9 N2 0.3583 -1.7470 1.5537 N.3 1 noname 0.0060 10 C7 0.5846 -3.0347 1.1509 C.2 1 noname 0.0197 11 N3 1.4869 -3.1976 0.1189 N.2 1 noname -0.2525 12 C8 -0.2573 -4.1215 1.5605 C.2 1 noname 0.0001 13 C9 1.5683 -4.3446 -0.6215 C.2 1 noname -0.0040 14 C10 -1.2477 -3.9475 2.5731 C.2 1 noname 0.0643 15 C11 -0.1332 -5.3277 0.7979 C.2 1 noname -0.0204 16 C12 0.7328 -5.4378 -0.3129 C.2 1 noname -0.0191 17 N4 -1.0541 -3.0375 3.5831 N.2 1 noname -0.2499 18 C13 -2.4599 -4.6935 2.6079 C.2 1 noname 0.0375 19 N5 0.7597 -6.5534 -1.0547 N.3 1 noname -0.1387 20 C14 -1.8988 -2.8401 4.6457 C.2 1 noname 0.0551 21 N6 -2.9824 -5.6154 1.7919 N.2 1 noname -0.2203 22 C15 -3.2926 -4.5074 3.7031 C.2 1 noname 0.1149 23 C16 -0.1774 -6.4437 -2.1026 C.3 1 noname 0.0236 24 N7 -3.0217 -3.6126 4.6926 N.2 1 noname -0.2290 25 C17 -1.6092 -1.8494 5.6783 C.3 1 noname 0.0663 26 C18 -4.1196 -6.0249 2.3889 C.2 1 noname -0.0476 27 N8 -4.3165 -5.3640 3.5483 N.3 1 noname 0.0020 28 C19 -0.1468 -7.7175 -2.9496 C.3 1 noname 0.0592 29 O2 -1.0905 -7.6070 -4.0048 O.3 1 noname -0.3832 30 C20 -1.0621 -8.7892 -4.7910 C.3 1 noname 0.0356 31 H1 0.5014 3.2458 -1.6286 H 1 noname 0.0535 32 H2 0.3616 2.1728 -3.0419 H 1 noname 0.0535 33 H3 -0.4533 3.7553 -3.0419 H 1 noname 0.0535 34 H4 -1.0303 -0.2255 -2.6283 H 1 noname 0.0667 35 H5 -0.1210 0.8294 2.2303 H 1 noname 0.0857 36 H6 -0.3324 -2.0325 -1.0517 H 1 noname 0.0641 37 H7 0.5476 -1.5136 2.5180 H 1 noname 0.1358 38 H8 2.2851 -4.3866 -1.4416 H 1 noname 0.0856 39 H9 -0.7241 -6.2006 1.0752 H 1 noname 0.0648 40 H10 1.3725 -7.3324 -0.8602 H 1 noname 0.1282 41 H11 -1.1502 -6.3835 -1.6145 H 1 noname 0.0455 42 H12 0.1750 -5.6170 -2.7194 H 1 noname 0.0455 43 H13 -1.3488 -2.3576 6.6067 H 1 noname 0.0312 44 H14 -0.7744 -1.2254 5.3591 H 1 noname 0.0312 45 H15 -2.4882 -1.2254 5.8398 H 1 noname 0.0312 46 H16 -4.7887 -6.7867 1.9886 H 1 noname 0.1013 47 H17 -5.0905 -5.4881 4.1852 H 1 noname 0.1552 48 H18 0.8272 -7.7766 -3.4355 H 1 noname 0.0579 49 H19 -0.4980 -8.5431 -2.3306 H 1 noname 0.0579 50 H20 -1.0411 -9.6605 -4.1363 H 1 noname 0.0529 51 H21 -1.9514 -8.8288 -5.4200 H 1 noname 0.0529 52 H22 -0.1719 -8.7860 -5.4200 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 1 33 29 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 13 38 1 42 15 39 1 43 19 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1