@MOLECULE 71587378 64 63 1 SMALL USER_CHARGES @ATOM 1 N1 9.7866 -1.3157 -4.2248 N.3 1 noname 0.0000 2 C1 8.3728 -1.8219 -4.0730 C.3 1 noname 0.0000 3 C2 7.5231 -0.9252 -3.1282 C.3 1 noname 0.0000 4 C3 6.1213 -1.4397 -2.9868 C.3 1 noname 0.0000 5 C4 5.3941 -0.4757 -2.0388 C.3 1 noname 0.0000 6 C5 10.5272 -2.2422 -5.1512 C.3 1 noname 0.0000 7 C6 10.5020 -1.3085 -2.8923 C.3 1 noname 0.0000 8 C7 9.8003 0.0696 -4.8313 C.3 1 noname 0.0000 9 C8 3.9769 -0.9976 -1.8947 C.3 1 noname 0.0000 10 C9 3.2203 -0.0733 -0.9533 C.3 1 noname 0.0000 11 C10 1.7880 -0.6168 -0.7882 C.3 1 noname 0.0000 12 C11 1.0559 0.2725 0.2190 C.3 1 noname 0.0000 13 C12 -0.3482 -0.1169 0.3108 C.2 1 noname 0.0000 14 C13 0.9274 3.9578 -3.2539 C.3 1 noname 0.0000 15 C14 -1.4005 0.6438 -0.0284 C.2 1 noname 0.0000 16 C15 2.4393 4.1778 -2.9919 C.3 1 noname 0.0000 17 C16 0.5698 2.5173 -2.8587 C.3 1 noname 0.0000 18 C17 -1.3140 2.0123 -0.5259 C.3 1 noname 0.0000 19 C18 2.8500 5.5880 -3.4445 C.3 1 noname 0.0000 20 C19 -0.8730 2.3000 -2.9549 C.2 1 noname 0.0000 21 C20 -1.7074 2.0589 -1.9306 C.2 1 noname 0.0000 22 C21 4.3432 5.8445 -3.2276 C.3 1 noname 0.0000 23 H1 7.8739 -1.8661 -5.0537 H 1 noname 0.0000 24 H2 8.3737 -2.8478 -3.6725 H 1 noname 0.0000 25 H3 7.4172 0.0871 -3.5054 H 1 noname 0.0000 26 H4 7.9192 -0.8990 -2.1180 H 1 noname 0.0000 27 H5 5.6680 -1.4426 -3.9821 H 1 noname 0.0000 28 H6 6.1799 -2.4481 -2.5672 H 1 noname 0.0000 29 H7 5.3922 0.5403 -2.4579 H 1 noname 0.0000 30 H8 5.8978 -0.4520 -1.0623 H 1 noname 0.0000 31 H9 11.5598 -1.9014 -5.2826 H 1 noname 0.0000 32 H10 10.0538 -2.2781 -6.1398 H 1 noname 0.0000 33 H11 10.5556 -3.2637 -4.7531 H 1 noname 0.0000 34 H12 11.5353 -0.9707 -3.0034 H 1 noname 0.0000 35 H13 10.0986 -0.6010 -2.1812 H 1 noname 0.0000 36 H14 10.4828 -2.3128 -2.4401 H 1 noname 0.0000 37 H15 10.8236 0.4272 -4.9703 H 1 noname 0.0000 38 H16 9.3694 0.8312 -4.1965 H 1 noname 0.0000 39 H17 9.2685 0.0722 -5.7960 H 1 noname 0.0000 40 H18 3.4878 -1.0136 -2.8740 H 1 noname 0.0000 41 H19 3.9957 -2.0086 -1.4783 H 1 noname 0.0000 42 H20 3.2004 0.9426 -1.3700 H 1 noname 0.0000 43 H21 3.7080 -0.0398 0.0272 H 1 noname 0.0000 44 H22 1.2776 -0.6047 -1.7676 H 1 noname 0.0000 45 H23 1.8039 -1.6466 -0.3945 H 1 noname 0.0000 46 H24 1.2613 1.2570 -0.1447 H 1 noname 0.0000 47 H25 1.5089 0.2722 1.2128 H 1 noname 0.0000 48 H26 -0.5348 -1.0428 0.6663 H 1 noname 0.0000 49 H27 0.3312 4.6672 -2.6510 H 1 noname 0.0000 50 H28 0.6786 4.0776 -4.3217 H 1 noname 0.0000 51 H29 2.6378 4.0498 -1.9170 H 1 noname 0.0000 52 H30 2.9891 3.4067 -3.5465 H 1 noname 0.0000 53 H31 -2.3313 0.2406 0.0668 H 1 noname 0.0000 54 H32 0.9936 2.4467 -1.8798 H 1 noname 0.0000 55 H33 1.1019 1.7531 -3.4345 H 1 noname 0.0000 56 H34 -1.8741 2.7155 0.0931 H 1 noname 0.0000 57 H35 -0.3690 2.4352 -0.3678 H 1 noname 0.0000 58 H36 2.2704 6.3294 -2.8946 H 1 noname 0.0000 59 H37 2.6351 5.6888 -4.5084 H 1 noname 0.0000 60 H38 -1.2730 2.3498 -3.8801 H 1 noname 0.0000 61 H39 -2.6924 1.9043 -2.1422 H 1 noname 0.0000 62 H40 4.5909 6.8523 -3.5608 H 1 noname 0.0000 63 H41 4.5790 5.7438 -2.1682 H 1 noname 0.0000 64 H42 4.9231 5.1200 -3.7994 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 9 1 15 5 29 1 16 5 30 1 17 6 31 1 18 6 32 1 19 6 33 1 20 7 34 1 21 7 35 1 22 7 36 1 23 8 37 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 44 1 34 11 45 1 35 12 13 1 36 12 46 1 37 12 47 1 38 13 15 2 39 13 48 1 40 14 16 1 41 14 17 1 42 14 49 1 43 14 50 1 44 15 18 1 45 15 53 1 46 16 19 1 47 16 51 1 48 16 52 1 49 17 20 1 50 17 54 1 51 17 55 1 52 18 21 1 53 18 56 1 54 18 57 1 55 19 22 1 56 19 58 1 57 19 59 1 58 20 21 2 59 20 60 1 60 21 61 1 61 22 62 1 62 22 63 1 63 22 64 1 @SUBSTRUCTURE 1 noname 1