@MOLECULE 50316276 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 12.4070 -5.2945 0.9495 O.2 1 noname -0.2773 2 C1 11.2248 -4.9157 0.8038 C.2 1 noname 0.1271 3 N1 10.2148 -5.7116 1.1808 N.3 1 noname -0.1383 4 C2 10.9442 -3.6059 0.2229 C.3 1 noname 0.0098 5 C3 8.9475 -5.3055 1.0246 C.2 1 noname -0.0041 6 C4 7.9348 -6.2964 0.7977 C.2 1 noname -0.0238 7 C5 8.6664 -3.8995 1.0921 C.2 1 noname -0.0238 8 C6 6.5899 -5.8575 0.6268 C.2 1 noname -0.0122 9 C7 7.3117 -3.4837 0.9178 C.2 1 noname -0.0122 10 C8 6.2676 -4.4575 0.6784 C.2 1 noname -0.0197 11 C9 4.9134 -4.0718 0.4931 C.2 1 noname 0.0754 12 N2 4.6224 -2.7603 0.4916 N.2 1 noname -0.2562 13 N3 3.8710 -4.9416 0.3268 N.2 1 noname -0.2392 14 C10 3.3768 -2.2583 0.3813 C.2 1 noname 0.0587 15 C11 2.5967 -4.4926 0.1991 C.2 1 noname 0.1165 16 N4 3.3206 -0.9465 0.5003 N.3 1 noname -0.0868 17 C12 2.3017 -3.1432 0.2370 C.2 1 noname -0.0126 18 N5 1.4503 -5.1599 0.0418 N.3 1 noname 0.0597 19 C13 3.4344 -0.1465 -0.7033 C.3 1 noname 0.0281 20 C14 3.4778 -0.5243 1.8729 C.3 1 noname 0.0281 21 C15 0.9235 -3.0085 0.1254 C.2 1 noname 0.0366 22 N6 0.4879 -4.2817 0.0040 N.2 1 noname -0.2789 23 C16 1.3144 -6.4892 -0.0587 C.2 1 noname -0.0133 24 C17 4.1122 1.1991 -0.3351 C.3 1 noname 0.0599 25 C18 4.8628 0.1964 1.8424 C.3 1 noname 0.0599 26 C19 0.0523 -7.0486 -0.2204 C.2 1 noname -0.0417 27 C20 2.4357 -7.3087 -0.0012 C.2 1 noname -0.0417 28 O2 5.0569 1.1679 0.7664 O.3 1 noname -0.3786 29 C21 -0.0886 -8.4275 -0.3246 C.2 1 noname -0.0583 30 C22 2.2948 -8.6876 -0.1054 C.2 1 noname -0.0583 31 C23 1.0326 -9.2470 -0.2671 C.2 1 noname -0.0775 32 H1 10.4089 -6.6177 1.5826 H 1 noname 0.1370 33 H2 10.7888 -2.8801 1.0212 H 1 noname 0.0324 34 H3 11.7875 -3.2935 -0.3930 H 1 noname 0.0324 35 H4 10.0470 -3.6662 -0.3930 H 1 noname 0.0324 36 H5 8.1813 -7.3573 0.7562 H 1 noname 0.0639 37 H6 9.4569 -3.1705 1.2701 H 1 noname 0.0639 38 H7 5.8054 -6.5949 0.4561 H 1 noname 0.0630 39 H8 7.0742 -2.4210 0.9675 H 1 noname 0.0630 40 H9 4.1064 -0.6954 -1.3630 H 1 noname 0.0459 41 H10 2.4124 0.0637 -1.0187 H 1 noname 0.0459 42 H11 2.6942 0.2057 2.0760 H 1 noname 0.0459 43 H12 3.5526 -1.4267 2.4797 H 1 noname 0.0459 44 H13 0.3172 -2.1027 0.1316 H 1 noname 0.0865 45 H14 4.7200 1.4865 -1.1930 H 1 noname 0.0580 46 H15 3.3206 1.8601 0.0179 H 1 noname 0.0580 47 H16 4.9243 0.7939 2.7520 H 1 noname 0.0580 48 H17 5.6103 -0.5714 1.6431 H 1 noname 0.0580 49 H18 -0.8270 -6.4060 -0.2654 H 1 noname 0.0643 50 H19 3.4254 -6.8701 0.1256 H 1 noname 0.0643 51 H20 -1.0784 -8.8662 -0.4514 H 1 noname 0.0623 52 H21 3.1740 -9.3303 -0.0604 H 1 noname 0.0623 53 H22 0.9221 -10.3283 -0.3489 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 2 18 15 18 1 19 15 17 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 25 1 27 21 22 2 28 23 26 2 29 23 27 1 30 24 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 4 35 1 40 6 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 30 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1