@MOLECULE 50316291 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 12.4070 -5.2945 0.9495 O.2 1 noname -0.2759 2 C1 11.2248 -4.9157 0.8038 C.2 1 noname 0.1305 3 N1 10.2148 -5.7116 1.1808 N.3 1 noname -0.1322 4 C2 10.9442 -3.6059 0.2229 C.3 1 noname 0.0101 5 C3 8.9475 -5.3055 1.0246 C.2 1 noname -0.0028 6 C4 10.4857 -6.9765 1.7418 C.3 1 noname -0.0007 7 C5 7.9348 -6.2964 0.7977 C.2 1 noname -0.0224 8 C6 8.6664 -3.8995 1.0921 C.2 1 noname -0.0224 9 C7 6.5899 -5.8575 0.6268 C.2 1 noname -0.0118 10 C8 7.3117 -3.4837 0.9178 C.2 1 noname -0.0118 11 C9 6.2676 -4.4575 0.6784 C.2 1 noname -0.0190 12 C10 4.9134 -4.0718 0.4931 C.2 1 noname 0.0754 13 N2 4.6224 -2.7603 0.4916 N.2 1 noname -0.2562 14 N3 3.8710 -4.9416 0.3268 N.2 1 noname -0.2392 15 C11 3.3768 -2.2583 0.3813 C.2 1 noname 0.0587 16 C12 2.5967 -4.4926 0.1991 C.2 1 noname 0.1165 17 N4 3.3206 -0.9465 0.5003 N.3 1 noname -0.0868 18 C13 2.3017 -3.1432 0.2370 C.2 1 noname -0.0126 19 N5 1.4503 -5.1599 0.0418 N.3 1 noname 0.0597 20 C14 3.4344 -0.1465 -0.7033 C.3 1 noname 0.0281 21 C15 3.4778 -0.5243 1.8729 C.3 1 noname 0.0281 22 C16 0.9235 -3.0085 0.1254 C.2 1 noname 0.0366 23 N6 0.4879 -4.2817 0.0040 N.2 1 noname -0.2789 24 C17 1.3144 -6.4892 -0.0587 C.2 1 noname -0.0133 25 C18 4.1122 1.1991 -0.3351 C.3 1 noname 0.0599 26 C19 4.8628 0.1964 1.8424 C.3 1 noname 0.0599 27 C20 0.0523 -7.0486 -0.2204 C.2 1 noname -0.0417 28 C21 2.4357 -7.3087 -0.0012 C.2 1 noname -0.0417 29 O2 5.0569 1.1679 0.7664 O.3 1 noname -0.3786 30 C22 -0.0886 -8.4275 -0.3246 C.2 1 noname -0.0583 31 C23 2.2948 -8.6876 -0.1054 C.2 1 noname -0.0583 32 C24 1.0326 -9.2470 -0.2671 C.2 1 noname -0.0775 33 H1 10.7888 -2.8801 1.0212 H 1 noname 0.0324 34 H2 11.7875 -3.2935 -0.3930 H 1 noname 0.0324 35 H3 10.0470 -3.6662 -0.3930 H 1 noname 0.0324 36 H4 10.4699 -6.9027 2.8291 H 1 noname 0.0403 37 H5 9.7281 -7.6888 1.4149 H 1 noname 0.0403 38 H6 11.4686 -7.3160 1.4149 H 1 noname 0.0403 39 H7 8.1813 -7.3573 0.7562 H 1 noname 0.0639 40 H8 9.4569 -3.1705 1.2701 H 1 noname 0.0639 41 H9 5.8054 -6.5949 0.4561 H 1 noname 0.0630 42 H10 7.0742 -2.4210 0.9675 H 1 noname 0.0630 43 H11 4.1064 -0.6954 -1.3630 H 1 noname 0.0459 44 H12 2.4124 0.0637 -1.0187 H 1 noname 0.0459 45 H13 2.6942 0.2057 2.0760 H 1 noname 0.0459 46 H14 3.5526 -1.4267 2.4797 H 1 noname 0.0459 47 H15 0.3172 -2.1027 0.1316 H 1 noname 0.0865 48 H16 4.7200 1.4865 -1.1930 H 1 noname 0.0580 49 H17 3.3206 1.8601 0.0179 H 1 noname 0.0580 50 H18 4.9243 0.7939 2.7520 H 1 noname 0.0580 51 H19 5.6103 -0.5714 1.6431 H 1 noname 0.0580 52 H20 -0.8270 -6.4060 -0.2654 H 1 noname 0.0643 53 H21 3.4254 -6.8701 0.1256 H 1 noname 0.0643 54 H22 -1.0784 -8.8662 -0.4514 H 1 noname 0.0623 55 H23 3.1740 -9.3303 -0.0604 H 1 noname 0.0623 56 H24 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 3 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 2 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 4 33 1 38 4 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1