@MOLECULE 72710770 46 50 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6536 -5.1464 -0.5228 S.3 1 noname -0.0793 2 N1 1.5600 -3.4194 1.5258 N.3 1 noname -0.2983 3 N2 1.2035 1.9468 -0.6628 N.3 1 noname -0.0864 4 N3 -4.0399 -6.0918 -2.6099 N.2 1 noname -0.2372 5 C1 1.0874 -2.6321 0.3480 C.3 1 noname 0.0390 6 C2 -0.3053 -2.1663 0.6389 C.2 1 noname -0.0362 7 C3 2.1603 -1.5672 -0.0652 C.3 1 noname 0.0279 8 C4 -0.7606 -4.4934 1.3488 C.3 1 noname -0.0004 9 C5 0.6969 -4.5943 1.8865 C.3 1 noname 0.0057 10 C6 1.6010 -0.2139 -0.2393 C.2 1 noname -0.0316 11 C7 -0.7267 -0.8452 0.4393 C.2 1 noname -0.0209 12 C8 -1.1402 -3.1067 1.1236 C.2 1 noname -0.0559 13 C9 0.2645 0.0507 -0.0084 C.2 1 noname -0.0233 14 C10 0.0323 1.3923 -0.3035 C.2 1 noname -0.0867 15 C11 -0.9185 -5.3050 0.0653 C.3 1 noname 0.0071 16 C12 1.6883 -2.5355 2.6832 C.3 1 noname -0.0127 17 C13 2.1770 0.9980 -0.6205 C.2 1 noname -0.1251 18 C14 -2.0490 -0.3039 0.5966 C.2 1 noname -0.0417 19 C15 -1.2839 1.9188 -0.1766 C.2 1 noname -0.0441 20 C16 -2.3264 1.0615 0.2828 C.2 1 noname -0.0472 21 C17 -2.8080 -6.0671 -1.9837 C.2 1 noname 0.0280 22 C18 -1.6858 -6.7692 -2.4977 C.2 1 noname -0.0086 23 C19 -1.8779 -7.5080 -3.6948 C.2 1 noname -0.0368 24 C20 -4.2542 -6.8014 -3.7742 C.2 1 noname 0.0011 25 C21 -3.1558 -7.5297 -4.3385 C.2 1 noname -0.0302 26 H1 1.0647 -3.3106 -0.5120 H 1 noname 0.0521 27 H2 2.6466 -1.8809 -0.9889 H 1 noname 0.0336 28 H3 2.9469 -1.4850 0.6848 H 1 noname 0.0336 29 H4 -1.4414 -4.9347 2.0720 H 1 noname 0.0368 30 H5 0.6771 -4.7116 2.9700 H 1 noname 0.0437 31 H6 1.0975 -5.4963 1.4239 H 1 noname 0.0437 32 H7 -2.0681 -2.8377 1.3396 H 1 noname 0.0583 33 H8 -0.6981 -6.3529 0.2686 H 1 noname 0.0391 34 H9 -0.2487 -4.9484 -0.7172 H 1 noname 0.0391 35 H10 2.0332 -3.1101 3.5428 H 1 noname 0.0394 36 H11 0.7196 -2.0897 2.9091 H 1 noname 0.0394 37 H12 2.4078 -1.7475 2.4605 H 1 noname 0.0394 38 H13 3.1636 1.1476 -0.8322 H 1 noname 0.0792 39 H14 -2.8002 -0.9038 0.9373 H 1 noname 0.0629 40 H15 1.3332 2.8751 -0.9122 H 1 noname 0.1522 41 H16 -1.4780 2.8925 -0.4102 H 1 noname 0.0642 42 H17 -3.2738 1.4247 0.3877 H 1 noname 0.0623 43 H18 -0.7811 -6.7440 -2.0272 H 1 noname 0.0650 44 H19 -1.0988 -8.0274 -4.0992 H 1 noname 0.0624 45 H20 -5.1708 -6.8074 -4.2217 H 1 noname 0.0839 46 H21 -3.2851 -8.0631 -5.1983 H 1 noname 0.0638 @BOND 1 1 15 1 2 1 21 1 3 2 5 1 4 2 9 1 5 2 16 1 6 3 14 1 7 3 17 1 8 3 40 1 9 4 21 1 10 4 24 2 11 5 6 1 12 5 7 1 13 5 26 1 14 6 11 1 15 6 12 2 16 7 10 1 17 7 27 1 18 7 28 1 19 8 9 1 20 8 12 1 21 8 15 1 22 8 29 1 23 9 30 1 24 9 31 1 25 10 13 1 26 10 17 2 27 11 13 2 28 11 18 1 29 12 32 1 30 13 14 1 31 14 19 2 32 15 33 1 33 15 34 1 34 16 35 1 35 16 36 1 36 16 37 1 37 17 38 1 38 18 20 2 39 18 39 1 40 19 20 1 41 19 41 1 42 20 42 1 43 21 22 2 44 22 23 1 45 22 43 1 46 23 25 2 47 23 44 1 48 24 25 1 49 24 45 1 50 25 46 1 @SUBSTRUCTURE 1 noname 1