@MOLECULE 50018268 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.7735 0.6172 1.4955 O.2 1 noname -0.2483 2 C1 1.2653 0.9688 0.4014 C.2 1 noname 0.1372 3 N1 2.0265 0.1551 -0.3784 N.3 1 noname -0.1030 4 N2 1.0973 2.2012 -0.1351 N.3 1 noname -0.1034 5 C2 2.3838 -1.1817 -0.0970 C.2 1 noname -0.0283 6 C3 2.3091 0.9161 -1.4890 C.2 1 noname 0.0318 7 C4 1.7585 2.1956 -1.2944 C.2 1 noname 0.0359 8 C5 0.3701 3.2742 0.4197 C.3 1 noname 0.0008 9 C6 1.4286 -2.1246 0.4667 C.2 1 noname -0.0168 10 C7 3.6871 -1.6847 -0.4641 C.2 1 noname -0.0168 11 C8 2.9116 0.6781 -2.7533 C.2 1 noname 0.0179 12 C9 1.9061 3.2476 -2.2347 C.2 1 noname 0.0279 13 C10 1.7231 -3.5153 0.5647 C.2 1 noname -0.0205 14 C11 3.9921 -3.0726 -0.4129 C.2 1 noname -0.0205 15 C12 3.2081 1.7679 -3.6565 C.2 1 noname 0.0411 16 C13 3.0300 -0.6165 -3.2517 C.2 1 noname -0.0113 17 N3 2.6677 2.9887 -3.3425 N.2 1 noname -0.2376 18 C14 2.9903 -3.9706 0.0891 C.2 1 noname 0.0063 19 C15 3.9071 1.5746 -4.8878 C.2 1 noname -0.0081 20 C16 3.5068 -0.8990 -4.5492 C.2 1 noname -0.0333 21 O2 3.2562 -5.2939 0.1123 O.3 1 noname -0.2773 22 C17 4.0532 0.2124 -5.3059 C.2 1 noname -0.0285 23 C18 3.2325 -2.2798 -5.0141 C.2 1 noname -0.0209 24 C19 2.8423 -5.8814 -1.1124 C.3 1 noname 0.0423 25 C20 3.4379 -2.5650 -6.4093 C.2 1 noname -0.0137 26 C21 2.6476 -3.3287 -4.1877 C.2 1 noname -0.0137 27 C22 3.0841 -3.8286 -6.9507 C.2 1 noname 0.0010 28 C23 2.2872 -4.5924 -4.7270 C.2 1 noname 0.0010 29 N4 2.5404 -4.7459 -6.0762 N.2 1 noname -0.2541 30 H1 0.4095 3.2160 1.5074 H 1 noname 0.0404 31 H2 0.8059 4.2174 0.0903 H 1 noname 0.0404 32 H3 -0.6675 3.2188 0.0903 H 1 noname 0.0404 33 H4 0.4604 -1.7776 0.8276 H 1 noname 0.0640 34 H5 4.4653 -0.9947 -0.7903 H 1 noname 0.0640 35 H6 1.4467 4.2281 -2.1094 H 1 noname 0.0857 36 H7 1.0002 -4.2107 0.9911 H 1 noname 0.0650 37 H8 4.9633 -3.4368 -0.7480 H 1 noname 0.0650 38 H9 2.7381 -1.4408 -2.6010 H 1 noname 0.0636 39 H10 4.3017 2.4087 -5.4680 H 1 noname 0.0645 40 H11 4.5976 0.0153 -6.2294 H 1 noname 0.0629 41 H12 2.8725 -6.9673 -1.0229 H 1 noname 0.0535 42 H13 1.8252 -5.5640 -1.3422 H 1 noname 0.0535 43 H14 3.5115 -5.5640 -1.9121 H 1 noname 0.0535 44 H15 3.8689 -1.8106 -7.0676 H 1 noname 0.0645 45 H16 2.4729 -3.1615 -3.1249 H 1 noname 0.0645 46 H17 3.2250 -4.0854 -8.0006 H 1 noname 0.0839 47 H18 1.8427 -5.3965 -4.1404 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 2 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 2 21 15 17 1 22 16 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 22 2 27 21 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 9 33 1 38 10 34 1 39 12 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 19 39 1 44 22 40 1 45 24 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1