@MOLECULE 68571753 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.3947 0.1212 1.8374 O.2 1 noname -0.2722 2 O2 7.4430 1.5180 5.4568 O.2 1 noname -0.2975 3 N1 2.3722 -0.7138 -0.2684 N.3 1 noname -0.1120 4 N2 0.2243 -0.0170 0.4418 N.2 1 noname -0.2428 5 C1 4.2458 -1.2462 1.2052 C.3 1 noname 0.0553 6 C2 4.6150 -0.9434 2.6134 C.2 1 noname -0.0355 7 C3 4.2270 -2.7809 0.9600 C.3 1 noname -0.0500 8 C4 5.6582 -0.0499 2.8700 C.2 1 noname -0.0114 9 C5 2.9496 -0.5850 0.9477 C.2 1 noname 0.1386 10 C6 6.1383 0.1556 4.1881 C.2 1 noname -0.0143 11 C7 3.8486 -1.3985 3.7115 C.2 1 noname -0.0346 12 C8 5.3877 -0.3529 5.2664 C.2 1 noname -0.0186 13 C9 4.2162 -1.0829 5.0280 C.2 1 noname -0.0453 14 C10 7.3727 0.8035 4.4067 C.2 1 noname 0.0601 15 C11 1.1637 -0.1854 -0.5459 C.2 1 noname 0.0338 16 C12 8.5071 0.6497 3.5312 C.2 1 noname -0.0168 17 C13 0.8506 0.2439 -1.8480 C.2 1 noname -0.0097 18 C14 -0.4242 0.8364 -2.0468 C.2 1 noname -0.0328 19 C15 9.6764 1.4241 3.7871 C.2 1 noname -0.0194 20 C16 8.5318 -0.2654 2.4087 C.2 1 noname -0.0194 21 C17 -1.3552 1.0039 -0.9907 C.2 1 noname -0.0364 22 C18 -1.0029 0.5542 0.2987 C.2 1 noname 0.0004 23 C19 -0.8229 1.3014 -3.3736 C.3 1 noname 0.0017 24 C20 10.7911 1.3541 2.9079 C.2 1 noname -0.0478 25 C21 9.5975 -0.2492 1.4793 C.2 1 noname -0.0478 26 C22 10.7227 0.5554 1.7296 C.2 1 noname -0.0426 27 H1 4.9784 -0.8280 0.4957 H 1 noname 0.0444 28 H2 3.9545 -2.9799 -0.0765 H 1 noname 0.0241 29 H3 3.4975 -3.2459 1.6232 H 1 noname 0.0241 30 H4 5.2157 -3.1932 1.1613 H 1 noname 0.0241 31 H5 6.1223 0.4081 2.0800 H 1 noname 0.0633 32 H6 2.9729 -1.8959 3.5416 H 1 noname 0.0625 33 H7 5.6768 -0.1634 6.2296 H 1 noname 0.0630 34 H8 3.6234 -1.3715 5.7994 H 1 noname 0.0622 35 H9 2.8519 -1.2003 -0.9560 H 1 noname 0.1386 36 H10 1.5426 0.1370 -2.5942 H 1 noname 0.0658 37 H11 9.7486 2.0249 4.6252 H 1 noname 0.0630 38 H12 7.7899 -0.9473 2.2502 H 1 noname 0.0630 39 H13 -2.2613 1.4406 -1.1601 H 1 noname 0.0641 40 H14 -1.6397 0.6528 1.0894 H 1 noname 0.0839 41 H15 -0.8142 0.4632 -4.0702 H 1 noname 0.0279 42 H16 -1.8270 1.7226 -3.3244 H 1 noname 0.0279 43 H17 -0.1248 2.0655 -3.7157 H 1 noname 0.0279 44 H18 11.6411 1.8763 3.1206 H 1 noname 0.0622 45 H19 9.5502 -0.8173 0.6335 H 1 noname 0.0622 46 H20 11.4952 0.5676 1.0636 H 1 noname 0.0622 @BOND 1 1 9 2 2 2 14 2 3 3 9 1 4 3 15 1 5 3 35 1 6 4 15 2 7 4 22 1 8 5 6 1 9 5 7 1 10 5 9 1 11 5 27 1 12 6 8 2 13 6 11 1 14 7 28 1 15 7 29 1 16 7 30 1 17 8 10 1 18 8 31 1 19 10 12 2 20 10 14 1 21 11 13 2 22 11 32 1 23 12 13 1 24 12 33 1 25 13 34 1 26 14 16 1 27 15 17 1 28 16 19 2 29 16 20 1 30 17 18 2 31 17 36 1 32 18 21 1 33 18 23 1 34 19 24 1 35 19 37 1 36 20 25 2 37 20 38 1 38 21 22 2 39 21 39 1 40 22 40 1 41 23 41 1 42 23 42 1 43 23 43 1 44 24 26 2 45 24 44 1 46 25 26 1 47 25 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1