@MOLECULE 50389065 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.9873 6.4875 2.4918 O.2 1 noname -0.2904 2 C1 4.2696 5.2843 2.3038 C.2 1 noname 0.0582 3 N1 4.9905 4.9078 1.1947 N.3 1 noname 0.0397 4 C2 3.8526 4.3089 3.2235 C.2 1 noname 0.0684 5 C3 5.3254 3.6065 0.9190 C.2 1 noname -0.0088 6 C4 4.2189 2.9801 2.9075 C.2 1 noname -0.0240 7 N2 4.9206 2.6631 1.7899 N.2 1 noname -0.2272 8 C5 6.1032 3.1403 -0.2229 C.3 1 noname 0.0571 9 N3 4.0203 1.9344 3.7262 N.3 1 noname -0.1067 10 C6 5.3503 2.1350 -0.9871 C.2 1 noname -0.0309 11 C7 2.8104 1.1424 3.6559 C.3 1 noname 0.0281 12 C8 5.1789 1.4677 4.4231 C.3 1 noname 0.0281 13 N4 5.4280 0.7995 -0.8230 N.2 1 noname -0.2242 14 N5 4.4435 2.4702 -1.9187 N.3 1 noname -0.0268 15 C9 3.0642 -0.4098 3.8502 C.3 1 noname 0.0599 16 C10 5.5561 0.0442 3.9122 C.3 1 noname 0.0599 17 C11 4.5296 0.2821 -1.6783 C.2 1 noname 0.0133 18 C12 3.8995 1.3362 -2.3641 C.2 1 noname -0.0453 19 C13 4.1258 3.7757 -2.3462 C.3 1 noname -0.0571 20 O2 4.4436 -0.8664 3.6782 O.3 1 noname -0.3786 21 C14 4.1916 -1.0654 -1.9361 C.2 1 noname -0.0129 22 C15 2.8678 1.1182 -3.3472 C.2 1 noname -0.0132 23 C16 3.1944 -1.3369 -2.9127 C.2 1 noname -0.0404 24 C17 2.1967 2.2170 -4.0212 C.2 1 noname -0.0390 25 C18 2.5536 -0.2614 -3.5937 C.2 1 noname -0.0364 26 C19 2.0167 3.4822 -3.3449 C.2 1 noname -0.0435 27 C20 1.6927 2.0870 -5.3751 C.2 1 noname -0.0435 28 C21 1.3743 4.5890 -3.9807 C.2 1 noname -0.0564 29 C22 1.0407 3.1765 -6.0324 C.2 1 noname -0.0564 30 C23 0.8988 4.4080 -5.3173 C.2 1 noname -0.0568 31 H1 5.2897 5.6243 0.5488 H 1 noname 0.1386 32 H2 3.2855 4.5647 4.1185 H 1 noname 0.0708 33 H3 6.2312 4.0009 -0.8795 H 1 noname 0.0423 34 H4 6.9764 2.6325 0.1866 H 1 noname 0.0423 35 H5 2.2150 1.4877 4.5011 H 1 noname 0.0459 36 H6 2.4507 1.2931 2.6381 H 1 noname 0.0459 37 H7 5.9781 2.1536 4.1422 H 1 noname 0.0459 38 H8 4.8726 1.3856 5.4659 H 1 noname 0.0459 39 H9 2.8452 -0.6386 4.8932 H 1 noname 0.0580 40 H10 2.5224 -0.9214 3.0547 H 1 noname 0.0580 41 H11 6.0026 0.1733 2.9263 H 1 noname 0.0580 42 H12 6.1247 -0.4343 4.7096 H 1 noname 0.0580 43 H13 3.9702 4.4149 -1.4770 H 1 noname 0.0436 44 H14 4.9454 4.1713 -2.9460 H 1 noname 0.0436 45 H15 3.2160 3.7503 -2.9460 H 1 noname 0.0436 46 H16 4.6864 -1.8730 -1.3967 H 1 noname 0.0645 47 H17 2.9217 -2.3678 -3.1389 H 1 noname 0.0623 48 H18 1.7913 -0.5040 -4.3341 H 1 noname 0.0629 49 H19 2.3766 3.6054 -2.3234 H 1 noname 0.0629 50 H20 1.8069 1.1458 -5.9128 H 1 noname 0.0629 51 H21 1.2511 5.5403 -3.4631 H 1 noname 0.0622 52 H22 0.6628 3.0711 -7.0493 H 1 noname 0.0622 53 H23 0.4067 5.2452 -5.8125 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 20 1 22 17 21 1 23 17 18 2 24 18 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 2 30 24 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 3 31 1 36 4 32 1 37 8 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 23 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1