@MOLECULE 50315463 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.9913 -1.3519 -0.7725 O.2 1 noname -0.2792 2 C1 0.6254 -0.1588 -0.8429 C.2 1 noname 0.1082 3 C2 -0.4213 0.5657 -0.1492 C.2 1 noname 0.0287 4 C3 1.1079 0.9408 -1.6402 C.2 1 noname 0.0598 5 C4 -1.3128 0.1093 0.8617 C.2 1 noname 0.0574 6 C5 -0.4744 1.8837 -0.6487 C.2 1 noname 0.0608 7 O2 0.4584 2.1112 -1.5800 O.3 1 noname -0.1810 8 C6 2.2188 0.8078 -2.3677 C.2 1 noname 0.0246 9 O3 -1.2481 -1.1462 1.3537 O.3 1 noname -0.2747 10 C7 -2.2806 1.0524 1.3278 C.2 1 noname 0.0003 11 C8 -1.4331 2.8325 -0.1971 C.2 1 noname 0.0030 12 C9 2.9576 1.8215 -2.9570 C.2 1 noname -0.0360 13 C10 -2.3427 2.3846 0.8053 C.2 1 noname 0.0353 14 C11 4.0812 1.6402 -3.7437 C.2 1 noname -0.0214 15 C12 2.9029 3.2007 -2.6795 C.2 1 noname -0.0902 16 O4 -3.2826 3.2341 1.2717 O.3 1 noname -0.2805 17 C13 4.6412 2.9269 -3.9442 C.2 1 noname -0.0974 18 C14 4.7231 0.4553 -4.2050 C.2 1 noname -0.0033 19 N1 3.9139 3.8426 -3.2952 N.3 1 noname -0.0632 20 C15 1.8935 3.8435 -1.8431 C.3 1 noname 0.0109 21 C16 5.8806 3.1202 -4.6146 C.2 1 noname -0.0334 22 C17 5.9601 0.6424 -4.8834 C.2 1 noname 0.0096 23 C18 4.1612 5.2303 -3.2617 C.3 1 noname -0.0532 24 C19 6.5354 1.9342 -5.0565 C.2 1 noname -0.0157 25 O5 6.6068 -0.4349 -5.3771 O.3 1 noname -0.2765 26 C20 3.4264 5.9074 -4.4204 C.3 1 noname 0.0138 27 C21 7.4898 -0.9496 -4.3913 C.3 1 noname 0.0423 28 N2 3.6828 7.3463 -4.3857 N.3 1 noname -0.3077 29 C22 2.9807 7.9933 -5.4929 C.3 1 noname -0.0136 30 C23 5.1191 7.5886 -4.5114 C.3 1 noname -0.0136 31 H1 2.5530 -0.2223 -2.4919 H 1 noname 0.0658 32 H2 -1.2497 -1.1143 2.3131 H 1 noname 0.2182 33 H3 -2.9877 0.7486 2.0997 H 1 noname 0.0677 34 H4 -1.4687 3.8460 -0.5967 H 1 noname 0.0678 35 H5 -3.2733 3.2258 2.2316 H 1 noname 0.2181 36 H6 4.2940 -0.5344 -4.0485 H 1 noname 0.0657 37 H7 2.1389 3.6872 -0.7927 H 1 noname 0.0293 38 H8 1.8722 4.9122 -2.0561 H 1 noname 0.0293 39 H9 0.9160 3.4109 -2.0561 H 1 noname 0.0293 40 H10 6.3012 4.1123 -4.7789 H 1 noname 0.0643 41 H11 3.7192 5.5797 -2.3286 H 1 noname 0.0486 42 H12 5.2328 5.3366 -3.4305 H 1 noname 0.0486 43 H13 7.5075 2.0178 -5.5425 H 1 noname 0.0650 44 H14 3.8707 5.5456 -5.3477 H 1 noname 0.0446 45 H15 2.3571 5.7887 -4.2458 H 1 noname 0.0446 46 H16 7.0994 -0.7220 -3.3994 H 1 noname 0.0535 47 H17 7.5757 -2.0299 -4.5089 H 1 noname 0.0535 48 H18 8.4721 -0.4921 -4.5089 H 1 noname 0.0535 49 H19 2.5627 7.2326 -6.1521 H 1 noname 0.0394 50 H20 2.1764 8.6149 -5.0994 H 1 noname 0.0394 51 H21 3.6796 8.6149 -6.0526 H 1 noname 0.0394 52 H22 5.5632 7.6635 -3.5188 H 1 noname 0.0394 53 H23 5.5805 6.7638 -5.0546 H 1 noname 0.0394 54 H24 5.2845 8.5190 -5.0546 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 28 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 16 35 1 39 18 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 29 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1