@MOLECULE 50396316 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.0667 6.6118 -3.5507 O.3 1 noname -0.2657 2 C1 0.8642 5.3832 -4.0725 C.2 1 noname 0.0526 3 C2 2.1263 6.5565 -2.6070 C.3 1 noname 0.0424 4 C3 1.5594 4.9823 -5.2319 C.2 1 noname 0.0361 5 C4 -0.0458 4.4922 -3.4592 C.2 1 noname 0.0259 6 N1 1.3396 3.7308 -5.7320 N.2 1 noname -0.1764 7 C5 -0.2428 3.2112 -4.0313 C.2 1 noname 0.0738 8 N2 0.4917 2.8962 -5.1600 N.2 1 noname -0.2015 9 N3 -1.1045 2.3152 -3.4841 N.3 1 noname 0.0415 10 C6 -1.3435 1.1425 -4.1068 C.2 1 noname 0.0471 11 N4 -1.7360 1.1155 -5.4228 N.2 1 noname -0.2384 12 C7 -0.9948 -0.0341 -3.4189 C.2 1 noname 0.0081 13 C8 -1.7802 -0.0058 -6.1958 C.2 1 noname 0.0594 14 C9 -1.0324 -1.2075 -4.2093 C.2 1 noname 0.0384 15 N5 -1.3979 -1.1529 -5.5422 N.2 1 noname -0.2465 16 C10 -2.1970 0.0098 -7.5950 C.3 1 noname 0.0673 17 C11 -0.6769 -2.4357 -3.6142 C.2 1 noname -0.0747 18 N6 0.2711 -2.6623 -2.6795 N.3 1 noname -0.0700 19 C12 -1.2110 -3.7049 -3.8605 C.2 1 noname 0.0699 20 N7 1.1091 -1.8197 -2.0808 N.2 1 noname -0.2709 21 C13 0.2714 -3.9962 -2.3989 C.2 1 noname 0.0385 22 N8 -0.6368 -4.6483 -3.1021 N.2 1 noname -0.1872 23 N9 -2.0546 -4.0964 -4.8458 N.3 1 noname 0.0254 24 C14 1.9843 -2.2438 -1.0999 C.2 1 noname 0.0197 25 C15 1.1481 -4.5378 -1.4284 C.2 1 noname 0.0258 26 C16 -1.5557 -4.5626 -6.0234 C.2 1 noname -0.0431 27 C17 2.0005 -3.6273 -0.7609 C.2 1 noname 0.0299 28 N10 -2.3210 -5.0647 -7.0011 N.3 1 noname -0.0211 29 C18 -0.2385 -4.5962 -6.4934 C.2 1 noname -0.0077 30 N11 -1.5955 -5.3971 -7.9991 N.2 1 noname -0.3307 31 C19 -0.3012 -5.1302 -7.7596 C.2 1 noname 0.0107 32 H1 1.7154 6.5779 -1.5977 H 1 noname 0.0535 33 H2 2.6921 5.6357 -2.7495 H 1 noname 0.0535 34 H3 2.7849 7.4133 -2.7495 H 1 noname 0.0535 35 H4 2.2654 5.6386 -5.7408 H 1 noname 0.0887 36 H5 -0.5866 4.7879 -2.5602 H 1 noname 0.0685 37 H6 -1.5690 2.5216 -2.6113 H 1 noname 0.1373 38 H7 -0.7192 -0.0365 -2.3643 H 1 noname 0.0679 39 H8 -2.3039 -1.0139 -7.9538 H 1 noname 0.0312 40 H9 -3.1521 0.5275 -7.6839 H 1 noname 0.0312 41 H10 -1.4462 0.5275 -8.1920 H 1 noname 0.0312 42 H11 -3.0529 -4.0410 -4.7029 H 1 noname 0.1371 43 H12 2.6350 -1.5169 -0.6138 H 1 noname 0.0856 44 H13 1.1660 -5.6046 -1.2058 H 1 noname 0.0660 45 H14 2.6714 -3.9928 0.0166 H 1 noname 0.0640 46 H15 -3.3244 -5.1790 -6.9875 H 1 noname 0.1765 47 H16 0.6622 -4.2696 -5.9737 H 1 noname 0.0670 48 H17 0.5246 -5.3093 -8.4481 H 1 noname 0.0857 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 15 1 19 17 18 1 20 17 19 2 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 21 22 2 28 23 26 1 29 24 27 1 30 25 27 2 31 26 28 1 32 26 29 2 33 28 30 1 34 29 31 1 35 30 31 2 36 3 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 9 37 1 42 12 38 1 43 16 39 1 44 16 40 1 45 16 41 1 46 23 42 1 47 24 43 1 48 25 44 1 49 27 45 1 50 28 46 1 51 29 47 1 52 31 48 1 @SUBSTRUCTURE 1 noname 1