@MOLECULE 50398399 51 55 1 SMALL USER_CHARGES @ATOM 1 S1 1.8213 0.3275 -0.2875 S.3 1 noname -0.2144 2 C1 0.0946 0.1683 -0.0738 C.2 1 noname 0.0054 3 C2 1.9251 1.9360 0.4423 C.2 1 noname 0.0409 4 C3 -0.8401 -0.8177 -0.3977 C.2 1 noname 0.0743 5 C4 -0.3272 1.3254 0.5882 C.2 1 noname 0.0874 6 C5 0.6455 2.2860 0.8678 C.2 1 noname 0.0479 7 C6 3.0780 2.8275 0.6033 C.3 1 noname 0.1486 8 N1 -2.1307 -0.5943 -0.0663 N.2 1 noname -0.2270 9 N2 -0.5801 -2.0215 -0.9266 N.3 1 noname -0.0828 10 N3 -1.6122 1.4738 0.9131 N.2 1 noname -0.2358 11 C7 0.3490 3.5448 1.5453 C.3 1 noname 0.0221 12 O1 2.7431 4.0687 1.2063 O.3 1 noname -0.3677 13 C8 3.9273 3.0217 -0.6429 C.3 1 noname 0.0832 14 C9 4.3111 2.1882 1.2193 C.3 1 noname 0.0832 15 C10 -2.5318 0.5195 0.5890 C.2 1 noname 0.0808 16 C11 -0.5323 -2.1850 -2.3673 C.3 1 noname 0.0282 17 C12 -0.5745 -3.1093 0.0279 C.3 1 noname 0.0282 18 C13 3.9109 4.8679 1.3244 C.3 1 noname 0.0371 19 O2 5.0097 2.3148 -0.0253 O.3 1 noname -0.3743 20 C14 -3.8949 0.6860 0.9410 C.2 1 noname 0.0076 21 C15 -1.1337 -3.5603 -2.7922 C.3 1 noname 0.0599 22 C16 -1.7789 -4.0087 -0.3590 C.3 1 noname 0.0599 23 C17 -4.3501 1.8424 1.6338 C.2 1 noname 0.0471 24 C18 -4.8876 -0.2888 0.6214 C.2 1 noname 0.0471 25 O3 -1.9895 -4.1965 -1.7981 O.3 1 noname -0.3786 26 N4 -5.6625 1.9926 1.9617 N.2 1 noname -0.2252 27 N5 -6.1904 -0.0960 0.9697 N.2 1 noname -0.2252 28 C19 -6.5955 1.0353 1.6380 C.2 1 noname 0.0970 29 N6 -7.8829 1.2030 1.9697 N.3 1 noname -0.0784 30 H1 0.3846 3.3939 2.6242 H 1 noname 0.0281 31 H2 1.0868 4.2943 1.2587 H 1 noname 0.0281 32 H3 -0.6457 3.8862 1.2587 H 1 noname 0.0281 33 H4 3.5366 2.4456 -1.4818 H 1 noname 0.0601 34 H5 4.1961 4.0692 -0.7793 H 1 noname 0.0601 35 H6 4.7623 2.8397 1.9677 H 1 noname 0.0601 36 H7 4.1399 1.1356 1.4450 H 1 noname 0.0601 37 H8 -1.1790 -1.4027 -2.7645 H 1 noname 0.0459 38 H9 0.5285 -2.1946 -2.6179 H 1 noname 0.0459 39 H10 0.3467 -3.6663 -0.1434 H 1 noname 0.0459 40 H11 -0.7694 -2.6652 1.0041 H 1 noname 0.0459 41 H12 4.1392 5.0241 2.3787 H 1 noname 0.0530 42 H13 4.7476 4.3621 0.8426 H 1 noname 0.0530 43 H14 3.7423 5.8310 0.8426 H 1 noname 0.0530 44 H15 -1.7991 -3.3680 -3.6339 H 1 noname 0.0580 45 H16 -0.2971 -4.2499 -2.9053 H 1 noname 0.0580 46 H17 -1.5535 -5.0079 0.0135 H 1 noname 0.0580 47 H18 -2.6759 -3.4903 -0.0204 H 1 noname 0.0580 48 H19 -3.6689 2.6423 1.9238 H 1 noname 0.0848 49 H20 -4.6428 -1.2108 0.0940 H 1 noname 0.0848 50 H21 -8.2551 2.1336 2.0947 H 1 noname 0.1273 51 H22 -8.4811 0.3988 2.0947 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 2 16 9 16 1 17 9 17 1 18 10 15 1 19 12 18 1 20 13 19 1 21 14 19 1 22 15 20 1 23 16 21 1 24 17 22 1 25 20 23 2 26 20 24 1 27 21 25 1 28 22 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 11 30 1 35 11 31 1 36 11 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 14 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 18 43 1 48 21 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 29 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1