@MOLECULE 76967353 62 61 1 SMALL USER_CHARGES @ATOM 1 N1 10.1694 -1.3928 -3.2734 N.3 1 noname -0.3093 2 C1 3.8977 -1.4564 -3.5697 C.3 1 noname -0.0533 3 C2 5.2729 -1.0865 -4.1252 C.3 1 noname -0.0532 4 C3 2.8401 -0.9488 -4.5234 C.3 1 noname -0.0530 5 C4 6.3380 -1.5896 -3.1486 C.3 1 noname -0.0521 6 C5 1.4508 -1.3014 -3.9545 C.3 1 noname -0.0498 7 C6 7.7118 -1.2151 -3.6896 C.3 1 noname -0.0404 8 C7 -0.8723 -6.0379 -7.7692 C.3 1 noname -0.0533 9 C8 -0.8851 -4.5237 -7.7975 C.3 1 noname -0.0530 10 C9 -0.4170 -6.5620 -9.1404 C.3 1 noname -0.0533 11 C10 -1.3625 -3.9999 -6.4265 C.3 1 noname -0.0498 12 C11 0.3958 -0.7190 -4.9043 C.3 1 noname -0.0350 13 C12 8.8162 -1.7377 -2.7440 C.3 1 noname -0.0024 14 C13 -0.4145 -8.0976 -9.1122 C.3 1 noname -0.0535 15 C14 -1.4286 -2.4686 -6.5071 C.3 1 noname -0.0350 16 C15 -0.9253 -1.1389 -4.4823 C.2 1 noname -0.0885 17 C16 -1.7442 -1.9243 -5.2018 C.2 1 noname -0.0885 18 C17 0.0361 -8.6479 -10.4760 C.3 1 noname -0.0561 19 C18 0.0504 -10.1793 -10.4852 C.3 1 noname -0.0654 20 C19 11.2217 -1.8477 -2.3530 C.3 1 noname -0.0136 21 C20 10.5075 -2.0186 -4.5727 C.3 1 noname -0.0136 22 H1 3.7516 -0.9900 -2.5880 H 1 noname 0.0266 23 H2 3.8133 -2.5468 -3.4722 H 1 noname 0.0266 24 H3 5.3498 0.0012 -4.2302 H 1 noname 0.0266 25 H4 5.4136 -1.5528 -5.1079 H 1 noname 0.0266 26 H5 2.9083 0.1376 -4.6420 H 1 noname 0.0267 27 H6 2.9772 -1.4186 -5.5070 H 1 noname 0.0267 28 H7 6.1983 -1.1256 -2.1688 H 1 noname 0.0267 29 H8 6.2662 -2.6796 -3.0524 H 1 noname 0.0267 30 H9 1.3060 -0.8533 -2.9589 H 1 noname 0.0270 31 H10 1.3437 -2.3977 -3.8914 H 1 noname 0.0270 32 H11 7.8059 -0.1301 -3.8017 H 1 noname 0.0279 33 H12 7.8046 -1.6742 -4.6781 H 1 noname 0.0279 34 H13 -1.8840 -6.3967 -7.5418 H 1 noname 0.0266 35 H14 -0.1833 -6.3799 -6.9849 H 1 noname 0.0266 36 H15 -1.5645 -4.1522 -8.5719 H 1 noname 0.0267 37 H16 0.1265 -4.1525 -8.0116 H 1 noname 0.0267 38 H17 -1.1094 -6.1919 -9.9064 H 1 noname 0.0266 39 H18 0.5897 -6.1792 -9.3494 H 1 noname 0.0266 40 H19 -2.3690 -4.3777 -6.1876 H 1 noname 0.0270 41 H20 -0.6500 -4.3098 -5.6431 H 1 noname 0.0270 42 H21 0.4024 0.3830 -4.9610 H 1 noname 0.0309 43 H22 0.7070 -1.0404 -5.8883 H 1 noname 0.0309 44 H23 8.6469 -1.2605 -1.7613 H 1 noname 0.0430 45 H24 8.6864 -2.8248 -2.6136 H 1 noname 0.0430 46 H25 -1.4296 -8.4414 -8.8796 H 1 noname 0.0266 47 H26 0.2708 -8.4288 -8.3227 H 1 noname 0.0266 48 H27 -2.1752 -2.0889 -7.2255 H 1 noname 0.0309 49 H28 -0.4772 -2.1761 -6.9287 H 1 noname 0.0309 50 H29 -1.2596 -0.8216 -3.5835 H 1 noname 0.0572 51 H30 -2.6430 -2.1483 -4.7988 H 1 noname 0.0572 52 H31 -0.6362 -8.2861 -11.2539 H 1 noname 0.0264 53 H32 1.0440 -8.2885 -10.6838 H 1 noname 0.0264 54 H33 0.3736 -10.5337 -11.4640 H 1 noname 0.0230 55 H34 -0.9518 -10.5533 -10.2761 H 1 noname 0.0230 56 H35 0.7397 -10.5409 -9.7221 H 1 noname 0.0230 57 H36 11.5079 -1.7095 -4.8754 H 1 noname 0.0394 58 H37 9.7861 -1.7033 -5.3265 H 1 noname 0.0394 59 H38 10.4773 -3.1036 -4.4721 H 1 noname 0.0394 60 H39 12.1984 -1.5855 -2.7596 H 1 noname 0.0394 61 H40 11.0902 -1.3659 -1.3841 H 1 noname 0.0394 62 H41 11.1567 -2.9291 -2.2328 H 1 noname 0.0394 @BOND 1 1 13 1 2 1 20 1 3 1 21 1 4 2 3 1 5 2 4 1 6 2 22 1 7 2 23 1 8 3 5 1 9 3 24 1 10 3 25 1 11 4 6 1 12 4 26 1 13 4 27 1 14 5 7 1 15 5 28 1 16 5 29 1 17 6 12 1 18 6 30 1 19 6 31 1 20 7 13 1 21 7 32 1 22 7 33 1 23 8 9 1 24 8 10 1 25 8 34 1 26 8 35 1 27 9 11 1 28 9 36 1 29 9 37 1 30 10 14 1 31 10 38 1 32 10 39 1 33 11 15 1 34 11 40 1 35 11 41 1 36 12 16 1 37 12 42 1 38 12 43 1 39 13 44 1 40 13 45 1 41 14 18 1 42 14 46 1 43 14 47 1 44 15 17 1 45 15 48 1 46 15 49 1 47 16 17 2 48 16 50 1 49 17 51 1 50 18 19 1 51 18 52 1 52 18 53 1 53 19 54 1 54 19 55 1 55 19 56 1 56 20 60 1 57 20 61 1 58 20 62 1 59 21 57 1 60 21 58 1 61 21 59 1 @SUBSTRUCTURE 1 noname 1