@MOLECULE 72941588 45 47 1 SMALL USER_CHARGES @ATOM 1 N1 -3.5593 -1.1670 1.7268 N.3 1 noname -0.0205 2 N2 -1.1010 -5.0604 2.9548 N.3 1 noname -0.3092 3 C1 -2.1996 -1.4295 2.1750 C.3 1 noname 0.0094 4 C2 -3.8845 -1.4661 0.4251 C.2 1 noname -0.0348 5 C3 -4.4846 -0.8143 2.6763 C.2 1 noname -0.0348 6 C4 -5.5189 -3.1753 2.5533 C.3 1 noname 0.0119 7 C5 -5.5836 -3.3801 1.0287 C.3 1 noname 0.0119 8 C6 -4.7894 -2.5227 0.0934 C.2 1 noname -0.0555 9 C7 -5.4658 -1.7679 3.0709 C.2 1 noname -0.0555 10 C8 -2.1454 -2.9340 2.3366 C.3 1 noname -0.0268 11 C9 -0.8688 -3.6029 2.8204 C.3 1 noname -0.0012 12 C10 -4.3357 0.4015 3.4060 C.2 1 noname -0.0607 13 C11 -3.1491 -0.8217 -0.6077 C.2 1 noname -0.0607 14 C12 -6.3406 -1.4288 4.1193 C.2 1 noname -0.0660 15 C13 -4.9540 -2.8640 -1.2643 C.2 1 noname -0.0660 16 C14 -5.1960 0.6800 4.4839 C.2 1 noname -0.0704 17 C15 -3.3692 -1.1604 -1.9484 C.2 1 noname -0.0704 18 C16 -6.2114 -0.2250 4.8216 C.2 1 noname -0.0858 19 C17 -4.2847 -2.1677 -2.2728 C.2 1 noname -0.0858 20 C18 0.1850 -5.4912 3.4585 C.3 1 noname -0.0136 21 C19 -2.0603 -5.5804 3.9699 C.3 1 noname -0.0136 22 H1 -1.9926 -0.9992 3.1624 H 1 noname 0.0439 23 H2 -1.4220 -1.1210 1.4665 H 1 noname 0.0439 24 H3 -6.3054 -3.7508 3.0430 H 1 noname 0.0320 25 H4 -4.6874 -3.7539 2.8730 H 1 noname 0.0320 26 H5 -6.6372 -3.2687 0.7525 H 1 noname 0.0320 27 H6 -5.3042 -4.4365 0.8582 H 1 noname 0.0320 28 H7 -2.8521 -3.1142 3.1127 H 1 noname 0.0293 29 H8 -2.4689 -3.4346 1.4240 H 1 noname 0.0293 30 H9 -0.5862 -3.1892 3.7885 H 1 noname 0.0430 31 H10 -0.0745 -3.4434 2.0912 H 1 noname 0.0430 32 H11 -3.5808 1.0649 3.1945 H 1 noname 0.0639 33 H12 -2.4256 -0.1251 -0.3927 H 1 noname 0.0639 34 H13 -7.0747 -2.0838 4.3885 H 1 noname 0.0626 35 H14 -5.5989 -3.6121 -1.5171 H 1 noname 0.0626 36 H15 -5.0908 1.5411 5.0191 H 1 noname 0.0623 37 H16 -2.8772 -0.6570 -2.6870 H 1 noname 0.0623 38 H17 -6.8676 -0.0170 5.5710 H 1 noname 0.0622 39 H18 -4.4911 -2.3879 -3.2408 H 1 noname 0.0622 40 H19 0.1721 -6.5702 3.6125 H 1 noname 0.0394 41 H20 0.3904 -4.9916 4.4053 H 1 noname 0.0394 42 H21 0.9616 -5.2364 2.7373 H 1 noname 0.0394 43 H22 -2.0930 -6.6685 3.9150 H 1 noname 0.0394 44 H23 -3.0532 -5.1766 3.7718 H 1 noname 0.0394 45 H24 -1.7363 -5.2763 4.9652 H 1 noname 0.0394 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 11 1 5 2 20 1 6 2 21 1 7 3 10 1 8 3 22 1 9 3 23 1 10 4 8 1 11 4 13 2 12 5 9 1 13 5 12 2 14 6 7 1 15 6 9 1 16 6 24 1 17 6 25 1 18 7 8 1 19 7 26 1 20 7 27 1 21 8 15 2 22 9 14 2 23 10 11 1 24 10 28 1 25 10 29 1 26 11 30 1 27 11 31 1 28 12 16 1 29 12 32 1 30 13 17 1 31 13 33 1 32 14 18 1 33 14 34 1 34 15 19 1 35 15 35 1 36 16 18 2 37 16 36 1 38 17 19 2 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1