@MOLECULE 76958679 66 65 1 SMALL USER_CHARGES @ATOM 1 N1 10.1447 -1.3683 -3.2741 N.3 1 noname 0.0000 2 C1 8.7855 -1.7274 -2.7388 C.3 1 noname 0.0000 3 C2 7.6527 -1.2457 -3.6731 C.3 1 noname 0.0000 4 C3 6.2998 -1.6117 -3.1250 C.3 1 noname 0.0000 5 C4 5.2547 -1.0902 -4.1223 C.3 1 noname 0.0000 6 C5 11.1839 -1.8697 -2.3117 C.3 1 noname 0.0000 7 C6 10.3819 -2.0229 -4.6094 C.3 1 noname 0.0000 8 C7 10.2929 0.1256 -3.3940 C.3 1 noname 0.0000 9 C8 3.8944 -1.4598 -3.5615 C.3 1 noname 0.0000 10 C9 2.8235 -0.9460 -4.5276 C.3 1 noname 0.0000 11 C10 1.4363 -1.2887 -3.9631 C.3 1 noname 0.0000 12 C11 0.3805 -0.7072 -4.9153 C.3 1 noname 0.0000 13 C12 -0.8879 -4.5181 -7.7919 C.3 1 noname 0.0000 14 C13 -0.8731 -6.0587 -7.7705 C.3 1 noname 0.0000 15 C14 -1.3689 -3.9826 -6.4306 C.3 1 noname 0.0000 16 C15 -0.4169 -6.5689 -9.1410 C.3 1 noname 0.0000 17 C16 -1.4336 -2.4483 -6.5097 C.3 1 noname 0.0000 18 C17 -0.9293 -1.1383 -4.4876 C.2 1 noname 0.0000 19 C18 -0.4052 -8.1072 -9.1403 C.3 1 noname 0.0000 20 C19 -1.7422 -1.9182 -5.2021 C.2 1 noname 0.0000 21 C20 0.0436 -8.6442 -10.4987 C.3 1 noname 0.0000 22 C21 0.0368 -10.1672 -10.4439 C.3 1 noname 0.0000 23 H1 8.6366 -1.2808 -1.7450 H 1 noname 0.0000 24 H2 8.7002 -2.8165 -2.6137 H 1 noname 0.0000 25 H3 7.6560 -0.1602 -3.7813 H 1 noname 0.0000 26 H4 7.7201 -1.7100 -4.6579 H 1 noname 0.0000 27 H5 6.1817 -1.1310 -2.1483 H 1 noname 0.0000 28 H6 6.2465 -2.7019 -3.0370 H 1 noname 0.0000 29 H7 5.3438 -0.0002 -4.2294 H 1 noname 0.0000 30 H8 5.4070 -1.5531 -5.1073 H 1 noname 0.0000 31 H9 11.2869 0.3905 -3.7533 H 1 noname 0.0000 32 H10 9.6116 0.5569 -4.1274 H 1 noname 0.0000 33 H11 10.1090 0.6084 -2.4256 H 1 noname 0.0000 34 H12 11.3771 -1.7892 -4.9863 H 1 noname 0.0000 35 H13 9.7034 -1.6593 -5.3810 H 1 noname 0.0000 36 H14 10.2630 -3.1112 -4.5297 H 1 noname 0.0000 37 H15 12.1849 -1.6225 -2.6754 H 1 noname 0.0000 38 H16 11.0583 -1.4150 -1.3242 H 1 noname 0.0000 39 H17 11.1221 -2.9562 -2.1960 H 1 noname 0.0000 40 H18 3.7526 -0.9919 -2.5853 H 1 noname 0.0000 41 H19 3.8123 -2.5464 -3.4699 H 1 noname 0.0000 42 H20 2.9137 0.1389 -4.6399 H 1 noname 0.0000 43 H21 2.9756 -1.4182 -5.5034 H 1 noname 0.0000 44 H22 1.3130 -0.8571 -2.9502 H 1 noname 0.0000 45 H23 1.3447 -2.3908 -3.8875 H 1 noname 0.0000 46 H24 0.4108 0.3806 -4.9371 H 1 noname 0.0000 47 H25 0.6947 -1.0338 -5.8877 H 1 noname 0.0000 48 H26 -1.5641 -4.1603 -8.5750 H 1 noname 0.0000 49 H27 0.1224 -4.1569 -8.0098 H 1 noname 0.0000 50 H28 -1.8854 -6.4032 -7.5398 H 1 noname 0.0000 51 H29 -0.1845 -6.3841 -6.9828 H 1 noname 0.0000 52 H30 -2.3697 -4.3898 -6.1864 H 1 noname 0.0000 53 H31 -0.6574 -4.3112 -5.6469 H 1 noname 0.0000 54 H32 -1.1085 -6.1989 -9.9074 H 1 noname 0.0000 55 H33 0.5893 -6.1861 -9.3503 H 1 noname 0.0000 56 H34 -2.1868 -2.1107 -7.2194 H 1 noname 0.0000 57 H35 -0.4855 -2.1665 -6.9250 H 1 noname 0.0000 58 H36 -1.4052 -8.4780 -8.9154 H 1 noname 0.0000 59 H37 0.2699 -8.4880 -8.3740 H 1 noname 0.0000 60 H38 -1.2563 -0.8234 -3.5940 H 1 noname 0.0000 61 H39 -2.6340 -2.1447 -4.8045 H 1 noname 0.0000 62 H40 -0.6481 -8.3054 -11.2700 H 1 noname 0.0000 63 H41 1.0467 -8.2827 -10.7251 H 1 noname 0.0000 64 H42 0.3551 -10.5669 -11.4067 H 1 noname 0.0000 65 H43 -0.9705 -10.5182 -10.2198 H 1 noname 0.0000 66 H44 0.7210 -10.5058 -9.6658 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 37 1 18 6 38 1 19 6 39 1 20 7 34 1 21 7 35 1 22 7 36 1 23 8 31 1 24 8 32 1 25 8 33 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 18 1 36 12 46 1 37 12 47 1 38 13 14 1 39 13 15 1 40 13 48 1 41 13 49 1 42 14 16 1 43 14 50 1 44 14 51 1 45 15 17 1 46 15 52 1 47 15 53 1 48 16 19 1 49 16 54 1 50 16 55 1 51 17 20 1 52 17 56 1 53 17 57 1 54 18 20 2 55 18 60 1 56 19 21 1 57 19 58 1 58 19 59 1 59 20 61 1 60 21 22 1 61 21 62 1 62 21 63 1 63 22 64 1 64 22 65 1 65 22 66 1 @SUBSTRUCTURE 1 noname 1