@MOLECULE 67266401 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 7.8755 1.7763 0.4947 O.2 1 noname -0.2744 2 N1 3.8096 4.7492 1.0048 N.3 1 noname -0.2965 3 N2 6.3749 2.9871 1.6416 N.3 1 noname -0.0562 4 N3 1.1803 2.7695 1.8643 N.3 1 noname -0.0331 5 N4 1.3381 4.9259 2.4216 N.2 1 noname -0.2230 6 N5 8.6531 3.2423 2.0045 N.3 1 noname -0.1355 7 N6 14.8470 1.5804 0.6235 N.1 1 noname -0.1842 8 C1 3.4801 3.7444 2.0623 C.3 1 noname 0.0672 9 C2 5.3091 2.3614 0.9629 C.3 1 noname 0.0184 10 C3 4.0692 2.3090 1.8870 C.3 1 noname -0.0145 11 C4 5.0661 3.0802 -0.3962 C.3 1 noname -0.0243 12 C5 4.0086 4.2189 -0.3724 C.3 1 noname 0.0001 13 C6 2.0188 3.7904 2.1404 C.2 1 noname -0.0300 14 C7 4.9894 5.5124 1.4084 C.3 1 noname -0.0126 15 C8 -0.0500 3.2596 1.9370 C.2 1 noname -0.0561 16 C9 0.0395 4.6328 2.2883 C.2 1 noname 0.0105 17 C10 7.6401 2.6476 1.3595 C.2 1 noname 0.0391 18 C11 -1.2952 2.6125 1.7116 C.2 1 noname -0.0336 19 C12 -1.1052 5.4522 2.4352 C.2 1 noname -0.0107 20 C13 -2.4582 3.4278 1.8620 C.2 1 noname -0.0475 21 C14 -2.3686 4.8124 2.2142 C.2 1 noname -0.0440 22 C15 9.9183 2.9028 1.7224 C.2 1 noname -0.0099 23 C16 10.9690 3.5196 2.3914 C.2 1 noname -0.0216 24 C17 10.1800 1.9339 0.7607 C.2 1 noname -0.0216 25 C18 12.2815 3.1675 2.0988 C.2 1 noname -0.0093 26 C19 11.4925 1.5817 0.4681 C.2 1 noname -0.0093 27 C20 12.5432 2.1985 1.1372 C.2 1 noname -0.0060 28 C21 13.7631 1.8712 0.8652 C.1 1 noname 0.0588 29 H1 3.8860 4.0913 3.0089 H 1 noname 0.0549 30 H2 5.6693 1.3491 0.7797 H 1 noname 0.0471 31 H3 3.3145 1.6579 1.4458 H 1 noname 0.0303 32 H4 4.3158 1.8646 2.8512 H 1 noname 0.0303 33 H5 4.7911 2.3447 -1.1521 H 1 noname 0.0295 34 H6 6.0296 3.5008 -0.6841 H 1 noname 0.0295 35 H7 3.0608 3.8426 -0.7574 H 1 noname 0.0431 36 H8 4.3322 5.0140 -1.0441 H 1 noname 0.0431 37 H9 6.1923 3.6633 2.3126 H 1 noname 0.1326 38 H10 5.2296 6.2447 0.6376 H 1 noname 0.0394 39 H11 4.7856 6.0268 2.3475 H 1 noname 0.0394 40 H12 5.8327 4.8346 1.5409 H 1 noname 0.0394 41 H13 1.4289 1.8558 1.6539 H 1 noname 0.1540 42 H14 -1.3546 1.6264 1.4579 H 1 noname 0.0643 43 H15 -1.0352 6.4390 2.6834 H 1 noname 0.0645 44 H16 8.4705 3.9184 2.6755 H 1 noname 0.1384 45 H17 -3.3779 3.0120 1.7143 H 1 noname 0.0623 46 H18 -3.2254 5.3574 2.3103 H 1 noname 0.0623 47 H19 10.7770 4.2306 3.0971 H 1 noname 0.0639 48 H20 9.4090 1.4812 0.2698 H 1 noname 0.0639 49 H21 13.0525 3.6201 2.5898 H 1 noname 0.0636 50 H22 11.6845 0.8707 -0.2375 H 1 noname 0.0636 @BOND 1 1 17 2 2 2 8 1 3 2 12 1 4 2 14 1 5 9 3 1 6 3 17 1 7 3 37 1 8 4 13 1 9 4 15 1 10 4 41 1 11 5 13 2 12 5 16 1 13 6 17 1 14 6 22 1 15 6 44 1 16 7 28 3 17 8 10 1 18 8 13 1 19 8 29 1 20 9 10 1 21 9 11 1 22 9 30 1 23 10 31 1 24 10 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 14 38 1 31 14 39 1 32 14 40 1 33 15 16 1 34 15 18 2 35 16 19 2 36 18 20 1 37 18 42 1 38 19 21 1 39 19 43 1 40 20 21 2 41 20 45 1 42 21 46 1 43 22 23 2 44 22 24 1 45 23 25 1 46 23 47 1 47 24 26 2 48 24 48 1 49 25 27 2 50 25 49 1 51 26 27 1 52 26 50 1 53 27 28 1 @SUBSTRUCTURE 1 noname 1