@MOLECULE 71587049 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9041 -1.9729 -1.0236 O.3 1 noname -0.3803 2 N1 -1.0523 -4.1428 3.6220 N.3 1 noname -0.3032 3 C1 -1.5201 -5.2453 4.4982 C.3 1 noname -0.0018 4 C2 0.4203 -3.8151 3.6263 C.3 1 noname -0.0018 5 C3 1.2438 -4.2285 4.8916 C.3 1 noname -0.0403 6 C4 -0.4837 -6.2831 5.0141 C.3 1 noname -0.0403 7 C5 -1.5701 -4.5880 2.3170 C.3 1 noname -0.0017 8 C6 0.9100 -5.6783 5.3759 C.3 1 noname -0.0509 9 C7 -1.5988 -3.4643 1.3012 C.3 1 noname -0.0370 10 C8 -1.9785 -4.1205 -0.0170 C.3 1 noname -0.0144 11 C9 -1.4187 -3.2929 -1.2196 C.3 1 noname 0.1148 12 C10 0.0952 -3.1994 -1.2450 C.2 1 noname -0.0392 13 C11 -2.0681 -3.7245 -2.5092 C.2 1 noname -0.0392 14 C12 -3.5083 -3.7849 -2.6196 C.2 1 noname -0.0469 15 C13 0.6731 -1.9528 -1.6689 C.2 1 noname -0.0469 16 C14 -1.2557 -4.0690 -3.6529 C.2 1 noname -0.0469 17 C15 0.9463 -4.3370 -0.9757 C.2 1 noname -0.0469 18 C16 2.0859 -1.8482 -1.8700 C.2 1 noname -0.0578 19 C17 -4.1201 -4.2543 -3.8205 C.2 1 noname -0.0578 20 C18 2.3548 -4.2297 -1.1776 C.2 1 noname -0.0578 21 C19 -1.8649 -4.5207 -4.8583 C.2 1 noname -0.0578 22 C20 2.9000 -2.9946 -1.6412 C.2 1 noname -0.0609 23 C21 -3.2860 -4.6204 -4.9116 C.2 1 noname -0.0609 24 H1 -2.3471 -5.7666 4.0160 H 1 noname 0.0430 25 H2 -1.8362 -4.7460 5.4141 H 1 noname 0.0430 26 H3 0.5561 -2.7504 3.4362 H 1 noname 0.0430 27 H4 0.8361 -4.3754 2.7889 H 1 noname 0.0430 28 H5 -0.8906 -6.8026 5.8817 H 1 noname 0.0279 29 H6 -0.3081 -6.9703 4.1864 H 1 noname 0.0279 30 H7 1.0491 -3.5221 5.6986 H 1 noname 0.0279 31 H8 2.3114 -4.1348 4.6928 H 1 noname 0.0279 32 H9 -2.5756 -4.9897 2.4430 H 1 noname 0.0430 33 H10 -0.9551 -5.3974 1.9236 H 1 noname 0.0430 34 H11 1.0677 -5.7472 6.4522 H 1 noname 0.0267 35 H12 1.6311 -6.3533 4.9150 H 1 noname 0.0267 36 H13 -2.3647 -2.7411 1.5809 H 1 noname 0.0281 37 H14 -0.6299 -2.9784 1.1856 H 1 noname 0.0281 38 H15 -3.0641 -4.1824 -0.0926 H 1 noname 0.0303 39 H16 -1.5569 -5.1232 -0.0869 H 1 noname 0.0303 40 H17 -2.8840 -1.9825 -1.0190 H 1 noname 0.2118 41 H18 -4.0902 -3.4906 -1.8352 H 1 noname 0.0626 42 H19 0.0750 -1.1417 -1.8264 H 1 noname 0.0626 43 H20 -0.2404 -3.9883 -3.5968 H 1 noname 0.0626 44 H21 0.5416 -5.2122 -0.6429 H 1 noname 0.0626 45 H22 2.5030 -0.9678 -2.1721 H 1 noname 0.0622 46 H23 -5.1349 -4.3256 -3.8943 H 1 noname 0.0622 47 H24 2.9648 -5.0260 -0.9928 H 1 noname 0.0622 48 H25 -1.2956 -4.7681 -5.6677 H 1 noname 0.0622 49 H26 3.9033 -2.9309 -1.8140 H 1 noname 0.0622 50 H27 -3.7212 -4.9680 -5.7661 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 40 1 3 2 3 1 4 2 4 1 5 2 7 1 6 3 6 1 7 3 24 1 8 3 25 1 9 4 5 1 10 4 26 1 11 4 27 1 12 5 8 1 13 5 30 1 14 5 31 1 15 6 8 1 16 6 28 1 17 6 29 1 18 7 9 1 19 7 32 1 20 7 33 1 21 8 34 1 22 8 35 1 23 9 10 1 24 9 36 1 25 9 37 1 26 10 11 1 27 10 38 1 28 10 39 1 29 11 12 1 30 11 13 1 31 12 15 2 32 12 17 1 33 13 14 2 34 13 16 1 35 14 19 1 36 14 41 1 37 15 18 1 38 15 42 1 39 16 21 2 40 16 43 1 41 17 20 2 42 17 44 1 43 18 22 2 44 18 45 1 45 19 23 2 46 19 46 1 47 20 22 1 48 20 47 1 49 21 23 1 50 21 48 1 51 22 49 1 52 23 50 1 @SUBSTRUCTURE 1 noname 1