@MOLECULE 50400346 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 7.0978 1.7745 5.2375 O.2 1 noname -0.2747 2 C1 6.4440 1.9298 4.1835 C.2 1 noname 0.0382 3 N1 7.0681 1.9042 2.9980 N.3 1 noname -0.1344 4 N2 5.1190 2.1219 4.2391 N.3 1 noname -0.0587 5 C2 6.3672 2.0707 1.8681 C.2 1 noname -0.0044 6 C3 4.3680 1.5556 5.2896 C.3 1 noname 0.0011 7 C4 6.8360 1.4304 0.6754 C.2 1 noname -0.0225 8 C5 5.1858 2.8803 1.9124 C.2 1 noname -0.0225 9 C6 2.8929 1.9240 5.1182 C.3 1 noname -0.0521 10 C7 6.0795 1.6047 -0.5242 C.2 1 noname -0.0130 11 C8 4.4448 3.0411 0.7020 C.2 1 noname -0.0130 12 C9 4.8845 2.3952 -0.5181 C.2 1 noname -0.0187 13 C10 4.1557 2.5224 -1.7292 C.2 1 noname 0.0610 14 N3 3.0184 3.2252 -1.7173 N.2 1 noname -0.2331 15 N4 4.5261 1.9928 -2.9238 N.2 1 noname -0.2502 16 C11 2.2928 3.5039 -2.8111 C.2 1 noname 0.0394 17 C12 3.8293 2.2071 -4.0702 C.2 1 noname 0.0194 18 N5 1.2949 4.3344 -2.5601 N.3 1 noname -0.0927 19 C13 2.6867 3.0472 -4.0809 C.2 1 noname -0.0014 20 C14 4.3419 1.6331 -5.3298 C.3 1 noname 0.0385 21 C15 0.0080 3.7693 -2.2184 C.3 1 noname 0.0281 22 C16 1.7367 5.6968 -2.3802 C.3 1 noname 0.0281 23 C17 2.0278 3.5393 -5.3355 C.3 1 noname 0.0345 24 N6 4.2464 2.7181 -6.3397 N.3 1 noname -0.3108 25 C18 -0.7421 4.7451 -1.2795 C.3 1 noname 0.0599 26 C19 1.4108 5.9865 -0.8866 C.3 1 noname 0.0599 27 C20 2.8404 3.1516 -6.6076 C.3 1 noname -0.0002 28 O2 0.0895 5.5667 -0.4172 O.3 1 noname -0.3786 29 H1 8.0668 1.7594 2.9561 H 1 noname 0.1384 30 H2 4.6978 2.6783 3.5091 H 1 noname 0.1323 31 H3 4.4655 0.4771 5.1652 H 1 noname 0.0430 32 H4 4.7347 2.0349 6.1973 H 1 noname 0.0430 33 H5 7.7437 0.8269 0.6804 H 1 noname 0.0639 34 H6 4.8614 3.3583 2.8368 H 1 noname 0.0639 35 H7 2.4310 2.0394 6.0987 H 1 noname 0.0243 36 H8 2.8141 2.8610 4.5669 H 1 noname 0.0243 37 H9 2.3829 1.1341 4.5669 H 1 noname 0.0243 38 H10 6.4154 1.1328 -1.4476 H 1 noname 0.0630 39 H11 3.5448 3.6561 0.7095 H 1 noname 0.0630 40 H12 5.3989 1.4120 -5.1816 H 1 noname 0.0495 41 H13 3.6563 0.8409 -5.6305 H 1 noname 0.0495 42 H14 -0.5459 3.7108 -3.1553 H 1 noname 0.0459 43 H15 0.2253 2.8612 -1.6560 H 1 noname 0.0459 44 H16 2.8179 5.7004 -2.5177 H 1 noname 0.0459 45 H17 1.1048 6.3211 -3.0119 H 1 noname 0.0459 46 H18 1.0762 3.0108 -5.3928 H 1 noname 0.0331 47 H19 2.0439 4.6270 -5.2671 H 1 noname 0.0331 48 H20 5.0531 3.1190 -6.7964 H 1 noname 0.1226 49 H21 -1.2512 5.4650 -1.9204 H 1 noname 0.0580 50 H22 -1.3167 4.1309 -0.5862 H 1 noname 0.0580 51 H23 2.1038 5.3870 -0.2962 H 1 noname 0.0580 52 H24 1.3981 7.0709 -0.7768 H 1 noname 0.0580 53 H25 2.3526 2.2732 -7.0301 H 1 noname 0.0431 54 H26 2.9364 4.0604 -7.2018 H 1 noname 0.0431 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 26 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 @SUBSTRUCTURE 1 noname 1