@MOLECULE 117587578 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2338 2.0087 0.2470 O.3 1 noname -0.3549 2 O2 0.4994 3.1826 2.2843 O.3 1 noname -0.3803 3 N1 -0.7879 -0.7534 0.7526 N.3 1 noname -0.2953 4 N2 -2.2811 1.3924 2.4250 N.3 1 noname -0.1190 5 C1 -0.2713 0.6697 1.0498 C.3 1 noname 0.0562 6 C2 -1.3719 1.7700 1.3741 C.3 1 noname 0.1717 7 C3 0.5809 0.0933 -1.2951 C.3 1 noname -0.0310 8 C4 0.6357 1.1685 -0.1522 C.3 1 noname -0.0297 9 C5 -0.8547 3.1841 1.8158 C.3 1 noname 0.1376 10 C6 1.1660 -1.2883 -0.7779 C.3 1 noname -0.0078 11 C7 0.3528 -1.7367 0.5017 C.3 1 noname 0.0052 12 C8 -0.9298 -0.1189 -1.6950 C.3 1 noname -0.0369 13 C9 -1.6726 -0.7948 -0.4782 C.3 1 noname -0.0010 14 C10 -1.0148 4.0734 0.5763 C.3 1 noname 0.0082 15 C11 -1.6363 3.5023 3.0060 C.2 1 noname -0.0462 16 C12 -2.0507 3.3294 -0.2678 C.3 1 noname 0.0526 17 C13 -2.4038 2.3509 3.3561 C.2 1 noname -0.0196 18 C14 2.6828 -1.3171 -0.5025 C.2 1 noname -0.0924 19 C15 -1.4932 4.6315 3.8847 C.2 1 noname -0.0497 20 C16 -3.0671 2.2463 4.6180 C.2 1 noname -0.0627 21 C17 -2.0649 4.4717 5.1859 C.2 1 noname -0.0865 22 C18 -2.8252 3.3204 5.5394 C.2 1 noname -0.0632 23 C19 3.5420 -1.0599 -1.4846 C.2 1 noname -0.0973 24 H1 0.3753 0.5896 1.9362 H 1 noname 0.0513 25 H2 1.1238 0.4703 -2.1643 H 1 noname 0.0310 26 H3 0.2521 2.1173 -0.5273 H 1 noname 0.0287 27 H4 1.6574 1.3437 0.1847 H 1 noname 0.0287 28 H5 1.0137 -2.0390 -1.5598 H 1 noname 0.0361 29 H6 -0.0561 -2.7343 0.3411 H 1 noname 0.0436 30 H7 1.0161 -1.7020 1.3659 H 1 noname 0.0436 31 H8 -1.3879 0.8466 -1.9094 H 1 noname 0.0282 32 H9 -1.0286 -0.7767 -2.5585 H 1 noname 0.0282 33 H10 -2.6008 -0.2601 -0.2766 H 1 noname 0.0430 34 H11 -1.8660 -1.8423 -0.7093 H 1 noname 0.0430 35 H12 -1.4164 5.0421 0.8736 H 1 noname 0.0325 36 H13 -0.0693 4.1199 0.0360 H 1 noname 0.0325 37 H14 -1.9706 0.5738 2.8425 H 1 noname 0.1312 38 H15 -2.9987 3.8664 -0.2361 H 1 noname 0.0568 39 H16 -1.6831 3.3034 -1.2936 H 1 noname 0.0568 40 H17 3.0172 -1.5270 0.4054 H 1 noname 0.0573 41 H18 0.7568 4.0923 2.5424 H 1 noname 0.2115 42 H19 -1.0169 5.4873 3.5998 H 1 noname 0.0627 43 H20 -3.6734 1.4592 4.8490 H 1 noname 0.0639 44 H21 -1.9239 5.2042 5.8815 H 1 noname 0.0622 45 H22 -3.2117 3.2567 6.4812 H 1 noname 0.0623 46 H23 4.5159 -1.0784 -1.3078 H 1 noname 0.0534 47 H24 3.2076 -0.8499 -2.3925 H 1 noname 0.0534 @BOND 1 6 1 1 2 1 16 1 3 9 2 1 4 2 41 1 5 3 5 1 6 3 11 1 7 3 13 1 8 4 6 1 9 4 17 1 10 4 37 1 11 5 6 1 12 5 8 1 13 5 24 1 14 6 9 1 15 7 8 1 16 7 10 1 17 7 12 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 14 1 22 9 15 1 23 10 11 1 24 10 18 1 25 10 28 1 26 11 29 1 27 11 30 1 28 12 13 1 29 12 31 1 30 12 32 1 31 13 33 1 32 13 34 1 33 14 16 1 34 14 35 1 35 14 36 1 36 15 17 1 37 15 19 2 38 16 38 1 39 16 39 1 40 17 20 2 41 18 23 2 42 18 40 1 43 19 21 1 44 19 42 1 45 20 22 1 46 20 43 1 47 21 22 2 48 21 44 1 49 22 45 1 50 23 46 1 51 23 47 1 @SUBSTRUCTURE 1 noname 1