@MOLECULE 71587971 78 80 1 SMALL USER_CHARGES @ATOM 1 I1 -5.7056 -2.1134 -1.9273 I 1 noname -0.0442 2 F1 10.1603 -20.1922 8.2969 F 1 noname -0.2484 3 O1 1.9719 -0.7454 4.7673 O.3 1 noname -0.2631 4 O2 3.0877 -4.2374 4.7180 O.3 1 noname -0.3765 5 O3 4.7163 -7.2484 5.9768 O.3 1 noname -0.3765 6 O4 5.8222 -10.7231 5.8939 O.3 1 noname -0.3765 7 O5 7.4508 -13.7341 7.1527 O.3 1 noname -0.3765 8 O6 8.5568 -17.2088 7.0698 O.3 1 noname -0.3762 9 O7 -2.5819 -1.4026 5.8982 O.2 1 noname -0.2810 10 N1 -2.0376 1.2871 0.2827 N.3 1 noname 0.0055 11 N2 -0.8715 -0.4349 4.8677 N.3 1 noname -0.1314 12 N3 1.9721 1.8985 0.7063 N.2 1 noname -0.2503 13 N4 -0.0741 2.3537 -0.3916 N.2 1 noname -0.2407 14 C1 -0.0894 1.3576 1.7808 C.2 1 noname -0.0128 15 C2 1.2828 0.0155 3.8348 C.2 1 noname 0.0509 16 C3 -0.1254 0.1616 3.8995 C.2 1 noname 0.0238 17 C4 1.3174 1.3249 1.7683 C.2 1 noname 0.0536 18 C5 -0.7601 0.9649 2.9478 C.2 1 noname 0.0166 19 C6 2.0144 0.7344 2.8466 C.2 1 noname 0.0345 20 C7 -0.7728 1.7304 0.5918 C.2 1 noname 0.0436 21 C8 2.1423 -2.0747 4.2594 C.3 1 noname 0.0769 22 C9 2.9266 -2.9321 5.2542 C.3 1 noname 0.0708 23 C10 3.8152 -5.0399 5.6362 C.3 1 noname 0.0702 24 C11 3.9887 -6.4460 5.0586 C.3 1 noname 0.0702 25 C12 4.8773 -8.5534 5.4407 C.3 1 noname 0.0702 26 C13 -2.2582 0.1226 -0.4366 C.2 1 noname -0.0237 27 C14 5.6612 -9.4181 6.4300 C.3 1 noname 0.0702 28 C15 1.2764 2.4659 -0.3232 C.2 1 noname 0.0474 29 C16 6.5498 -11.5256 6.8121 C.3 1 noname 0.0702 30 C17 6.7233 -12.9317 6.2345 C.3 1 noname 0.0702 31 C18 -2.1463 -0.9896 4.8008 C.2 1 noname 0.0865 32 C19 7.6119 -15.0391 6.6166 C.3 1 noname 0.0702 33 C20 -3.5754 -0.3025 -0.7370 C.2 1 noname -0.0339 34 C21 -1.1802 -0.7011 -0.8745 C.2 1 noname -0.0554 35 C22 8.3958 -15.9038 7.6059 C.3 1 noname 0.0702 36 C23 -3.7967 -1.4925 -1.4697 C.2 1 noname -0.0270 37 C24 -1.3941 -1.8782 -1.6018 C.2 1 noname -0.0552 38 C25 -2.7056 -2.2762 -1.9041 C.2 1 noname -0.0585 39 C26 -3.0492 -1.2281 3.7632 C.2 1 noname 0.0268 40 C27 9.2843 -18.0113 7.9880 C.3 1 noname 0.0752 41 C28 9.4579 -19.4174 7.4104 C.3 1 noname 0.1128 42 C29 -3.0282 -0.8891 2.4800 C.2 1 noname -0.0491 43 H1 -1.7384 1.2156 3.0889 H 1 noname 0.0648 44 H2 3.0396 0.7697 2.8929 H 1 noname 0.0673 45 H3 1.1652 -2.5244 4.0834 H 1 noname 0.0596 46 H4 2.6342 -2.0594 3.2868 H 1 noname 0.0596 47 H5 2.3784 -2.9907 6.1945 H 1 noname 0.0590 48 H6 3.9076 -2.5037 5.4594 H 1 noname 0.0590 49 H7 -2.5827 1.2797 1.0850 H 1 noname 0.1357 50 H8 -0.4581 -0.4549 5.7456 H 1 noname 0.1375 51 H9 3.2702 -5.0988 6.5784 H 1 noname 0.0590 52 H10 4.7950 -4.5952 5.8104 H 1 noname 0.0590 53 H11 3.0089 -6.8906 4.8844 H 1 noname 0.0590 54 H12 4.5337 -6.3870 4.1164 H 1 noname 0.0590 55 H13 3.8975 -8.9981 5.2665 H 1 noname 0.0590 56 H14 5.4223 -8.4945 4.4985 H 1 noname 0.0590 57 H15 5.1162 -9.4770 7.3722 H 1 noname 0.0590 58 H16 6.6410 -8.9734 6.6042 H 1 noname 0.0590 59 H17 1.7589 2.9713 -1.0442 H 1 noname 0.1062 60 H18 6.0048 -11.5845 7.7543 H 1 noname 0.0590 61 H19 7.5296 -11.0809 6.9863 H 1 noname 0.0590 62 H20 5.7435 -13.3764 6.0603 H 1 noname 0.0590 63 H21 7.2683 -12.8727 5.2923 H 1 noname 0.0590 64 H22 6.6321 -15.4838 6.4424 H 1 noname 0.0590 65 H23 8.1568 -14.9802 5.6744 H 1 noname 0.0590 66 H24 -4.3859 0.2421 -0.4192 H 1 noname 0.0650 67 H25 -0.2087 -0.4636 -0.6666 H 1 noname 0.0639 68 H26 7.8508 -15.9627 8.5481 H 1 noname 0.0590 69 H27 9.3756 -15.4591 7.7801 H 1 noname 0.0590 70 H28 -0.5903 -2.4375 -1.9075 H 1 noname 0.0623 71 H29 -2.8534 -3.1352 -2.4419 H 1 noname 0.0633 72 H30 -3.8503 -1.7434 4.0333 H 1 noname 0.0668 73 H31 8.7394 -18.0702 8.9302 H 1 noname 0.0593 74 H32 10.2641 -17.5666 8.1623 H 1 noname 0.0593 75 H33 8.4781 -19.8621 7.2362 H 1 noname 0.0648 76 H34 10.0028 -19.3584 6.4682 H 1 noname 0.0648 77 H35 -2.2661 -0.3719 2.1171 H 1 noname 0.0539 78 H36 -3.7747 -1.1535 1.8859 H 1 noname 0.0539 @BOND 1 1 36 1 2 2 41 1 3 3 15 1 4 3 21 1 5 4 22 1 6 4 23 1 7 5 24 1 8 5 25 1 9 6 27 1 10 6 29 1 11 7 30 1 12 7 32 1 13 8 35 1 14 8 40 1 15 9 31 2 16 10 20 1 17 10 26 1 18 10 49 1 19 11 16 1 20 11 31 1 21 11 50 1 22 12 17 1 23 12 28 2 24 13 20 2 25 13 28 1 26 14 17 1 27 14 18 2 28 14 20 1 29 15 16 2 30 15 19 1 31 16 18 1 32 17 19 2 33 18 43 1 34 19 44 1 35 21 22 1 36 21 45 1 37 21 46 1 38 22 47 1 39 22 48 1 40 23 24 1 41 23 51 1 42 23 52 1 43 24 53 1 44 24 54 1 45 25 27 1 46 25 55 1 47 25 56 1 48 26 33 2 49 26 34 1 50 27 57 1 51 27 58 1 52 28 59 1 53 29 30 1 54 29 60 1 55 29 61 1 56 30 62 1 57 30 63 1 58 31 39 1 59 32 35 1 60 32 64 1 61 32 65 1 62 33 36 1 63 33 66 1 64 34 37 2 65 34 67 1 66 35 68 1 67 35 69 1 68 36 38 2 69 37 38 1 70 37 70 1 71 38 71 1 72 39 42 2 73 39 72 1 74 40 41 1 75 40 73 1 76 40 74 1 77 41 75 1 78 41 76 1 79 42 77 1 80 42 78 1 @SUBSTRUCTURE 1 noname 1