@MOLECULE 116140 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 1.1244 2.3386 -4.6670 F 1 noname -0.1568 2 C1 1.5858 2.1155 -3.4712 C.2 1 noname 0.0676 3 C2 1.9664 3.1880 -2.6082 C.2 1 noname 0.0465 4 C3 1.7325 0.7924 -2.9676 C.2 1 noname 0.0321 5 C4 1.7152 4.5735 -3.0117 C.2 1 noname 0.0324 6 C5 2.5089 3.0201 -1.2994 C.2 1 noname 0.0037 7 C6 2.2522 0.5685 -1.6409 C.2 1 noname -0.0001 8 O1 2.6189 5.2896 -3.4944 O.2 1 noname -0.2913 9 N1 0.3291 5.0882 -2.8185 N.3 1 noname -0.0633 10 C7 2.6413 1.6918 -0.8208 C.2 1 noname -0.0216 11 C8 2.4069 -0.7851 -1.1210 C.2 1 noname 0.0476 12 C9 0.3418 6.5575 -3.0383 C.3 1 noname 0.0190 13 C10 -0.5113 4.5556 -1.6772 C.3 1 noname 0.0190 14 N2 2.3243 -0.8716 0.2737 N.2 1 noname -0.2222 15 C11 2.6576 -1.9866 -1.8885 C.2 1 noname 0.0406 16 C12 0.6550 7.3302 -1.7341 C.3 1 noname 0.0120 17 C13 -0.6989 5.4964 -0.4590 C.3 1 noname 0.0120 18 C14 2.5000 -2.0283 0.9650 C.2 1 noname 0.0454 19 C15 2.7704 -2.1443 -3.2123 C.1 1 noname -0.0101 20 C16 2.8358 -3.1620 -1.1196 C.2 1 noname 0.0370 21 N3 0.2844 6.6237 -0.4500 N.3 1 noname -0.2952 22 N4 2.7604 -3.1552 0.2541 N.2 1 noname -0.2309 23 C17 2.8784 -2.3160 -4.4017 C.1 1 noname -0.0269 24 C18 3.1082 -4.4213 -1.8063 C.3 1 noname 0.0467 25 C19 -0.0245 7.5397 0.6805 C.3 1 noname 0.0357 26 C20 2.9893 -2.4786 -5.6977 C.2 1 noname -0.0258 27 C21 4.4589 -4.9721 -1.3447 C.3 1 noname -0.0597 28 C22 1.1567 8.4087 1.1179 C.3 1 noname 0.0696 29 C23 -1.1939 8.5394 0.5096 C.3 1 noname -0.0349 30 C24 2.5408 -1.4538 -6.5957 C.2 1 noname 0.0129 31 C25 3.5646 -3.6889 -6.2364 C.2 1 noname -0.0243 32 O2 2.0823 7.6296 1.8519 O.3 1 noname -0.3914 33 C26 0.5071 9.4489 2.0231 C.3 1 noname -0.0254 34 C27 -0.9415 9.6289 1.5497 C.3 1 noname -0.0492 35 N5 2.6815 -1.6754 -7.9462 N.2 1 noname -0.2633 36 C28 3.6968 -3.8884 -7.6435 C.2 1 noname -0.0315 37 C29 3.2338 -2.8364 -8.4837 C.2 1 noname 0.0173 38 N6 3.3309 -2.9648 -9.8140 N.3 1 noname -0.1209 39 H1 1.4468 -0.0495 -3.5981 H 1 noname 0.0660 40 H2 2.8100 3.8720 -0.6898 H 1 noname 0.0631 41 H3 3.0432 1.5339 0.1800 H 1 noname 0.0629 42 H4 1.1676 6.7428 -3.7251 H 1 noname 0.0449 43 H5 -0.6763 6.8183 -3.3271 H 1 noname 0.0449 44 H6 -1.5056 4.4216 -2.1033 H 1 noname 0.0449 45 H7 0.0420 3.6942 -1.3032 H 1 noname 0.0449 46 H8 1.7399 7.4287 -1.6982 H 1 noname 0.0444 47 H9 0.0274 8.2211 -1.7565 H 1 noname 0.0444 48 H10 -1.6769 5.9647 -0.5704 H 1 noname 0.0444 49 H11 -0.4746 4.9080 0.4308 H 1 noname 0.0444 50 H12 2.4344 -2.0515 2.0528 H 1 noname 0.1061 51 H13 2.3379 -5.1170 -1.4735 H 1 noname 0.0329 52 H14 3.1981 -4.1728 -2.8638 H 1 noname 0.0329 53 H15 -0.2881 6.7561 1.3909 H 1 noname 0.0494 54 H16 4.4926 -4.9858 -0.2553 H 1 noname 0.0234 55 H17 4.5872 -5.9856 -1.7249 H 1 noname 0.0234 56 H18 5.2593 -4.3374 -1.7249 H 1 noname 0.0234 57 H19 1.7646 8.8171 0.3106 H 1 noname 0.0616 58 H20 -1.1012 8.9985 -0.4747 H 1 noname 0.0283 59 H21 -2.1154 8.0280 0.7878 H 1 noname 0.0283 60 H22 2.0981 -0.5176 -6.2558 H 1 noname 0.0853 61 H23 3.9086 -4.4734 -5.5625 H 1 noname 0.0637 62 H24 1.9324 7.7558 2.7917 H 1 noname 0.2105 63 H25 0.4704 9.0231 3.0259 H 1 noname 0.0293 64 H26 1.0248 10.3924 1.8502 H 1 noname 0.0293 65 H27 -1.0018 10.5886 1.0364 H 1 noname 0.0268 66 H28 -1.5922 9.4237 2.3998 H 1 noname 0.0268 67 H29 4.1300 -4.7995 -8.0562 H 1 noname 0.0656 68 H30 2.4951 -3.0133 -10.3790 H 1 noname 0.1257 69 H31 4.2398 -3.0133 -10.2517 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 2 39 33 34 1 40 35 37 2 41 36 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1