@MOLECULE 172287 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 5.6842 -1.1019 2.2980 F 1 noname -0.1570 2 C1 4.3972 -1.0466 2.4800 C.2 1 noname 0.0637 3 C2 3.8289 -0.4159 3.6336 C.2 1 noname 0.0393 4 C3 3.4863 -1.6101 1.5420 C.2 1 noname 0.0195 5 C4 4.6314 0.3336 4.6205 C.2 1 noname 0.0311 6 C5 2.4358 -0.4084 3.9242 C.2 1 noname -0.0003 7 C6 2.0378 -1.5569 1.7457 C.2 1 noname -0.0104 8 O1 4.3107 0.3393 5.8287 O.2 1 noname -0.2914 9 N1 5.8123 1.0718 4.1577 N.3 1 noname -0.0634 10 C7 1.5551 -0.9792 2.9701 C.2 1 noname -0.0350 11 C8 1.0698 -2.0425 0.7416 C.2 1 noname -0.0052 12 C9 6.7308 1.4957 5.2348 C.3 1 noname 0.0189 13 C10 5.8573 1.9183 2.9302 C.3 1 noname 0.0189 14 C11 -0.2961 -2.4835 0.9979 C.2 1 noname 0.0144 15 C12 1.5475 -2.0650 -0.6111 C.2 1 noname -0.0206 16 C13 8.1084 1.0315 4.7024 C.3 1 noname 0.0116 17 C14 7.2209 1.5322 2.2841 C.3 1 noname 0.0116 18 C15 -0.9565 -2.4961 2.1422 C.1 1 noname -0.0194 19 C16 -1.0799 -2.9840 -0.0685 C.2 1 noname 0.0216 20 C17 0.7289 -2.5651 -1.6499 C.2 1 noname -0.0092 21 N2 8.3565 1.4283 3.2680 N.3 1 noname -0.3009 22 C18 -1.6031 -2.5189 3.1611 C.1 1 noname -0.0302 23 N3 -0.5284 -3.0043 -1.3191 N.2 1 noname -0.2584 24 C19 -2.4392 -3.4652 0.1604 C.3 1 noname 0.0440 25 C20 9.4130 0.5886 2.7058 C.3 1 noname -0.0045 26 C21 -2.2998 -2.5389 4.2992 C.2 1 noname -0.0362 27 C22 -2.5347 -4.9368 -0.2473 C.3 1 noname -0.0597 28 C23 10.6976 0.7745 3.5159 C.3 1 noname -0.0524 29 C24 -1.7614 -1.9261 5.4737 C.2 1 noname 0.0136 30 C25 -3.5859 -3.1683 4.3835 C.2 1 noname -0.0279 31 N4 -2.5230 -1.9791 6.6282 N.2 1 noname -0.2744 32 C26 -0.4575 -1.2693 5.4558 C.3 1 noname 0.0383 33 C27 -4.3543 -3.2112 5.5847 C.2 1 noname -0.0443 34 C28 -3.7599 -2.5823 6.7150 C.2 1 noname 0.0140 35 N5 -4.4141 -2.5765 7.8845 N.3 1 noname -0.1210 36 H1 3.9034 -2.0887 0.6560 H 1 noname 0.0660 37 H2 2.0545 0.0218 4.8503 H 1 noname 0.0631 38 H3 0.4859 -0.9739 3.1820 H 1 noname 0.0629 39 H4 6.7147 2.5850 5.2707 H 1 noname 0.0449 40 H5 6.4828 0.9174 6.1248 H 1 noname 0.0449 41 H6 5.0524 1.5864 2.2743 H 1 noname 0.0449 42 H7 5.9042 2.9587 3.2519 H 1 noname 0.0449 43 H8 2.5449 -1.6976 -0.8527 H 1 noname 0.0645 44 H9 8.8600 1.5635 5.2856 H 1 noname 0.0444 45 H10 8.0886 -0.0583 4.7036 H 1 noname 0.0444 46 H11 7.0984 0.5262 1.8828 H 1 noname 0.0444 47 H12 7.4921 2.3541 1.6214 H 1 noname 0.0444 48 H13 1.0611 -2.6112 -2.6870 H 1 noname 0.0839 49 H14 -2.5990 -3.4109 1.2373 H 1 noname 0.0329 50 H15 -3.0769 -2.8945 -0.5146 H 1 noname 0.0329 51 H16 9.0834 -0.4412 2.8439 H 1 noname 0.0427 52 H17 9.5988 0.9714 1.7023 H 1 noname 0.0427 53 H18 -2.5751 -5.5595 0.6463 H 1 noname 0.0234 54 H19 -3.4366 -5.0919 -0.8394 H 1 noname 0.0234 55 H20 -1.6604 -5.2072 -0.8394 H 1 noname 0.0234 56 H21 10.4642 0.7407 4.5800 H 1 noname 0.0243 57 H22 11.3994 -0.0231 3.2723 H 1 noname 0.0243 58 H23 11.1444 1.7385 3.2723 H 1 noname 0.0243 59 H24 -3.9997 -3.6370 3.4907 H 1 noname 0.0637 60 H25 -0.1218 -1.1002 6.4789 H 1 noname 0.0296 61 H26 0.2617 -1.9035 4.9376 H 1 noname 0.0296 62 H27 -0.5391 -0.3139 4.9376 H 1 noname 0.0296 63 H28 -5.3309 -3.6927 5.6356 H 1 noname 0.0656 64 H29 -3.8974 -2.5742 8.7522 H 1 noname 0.1257 65 H30 -5.4240 -2.5742 7.8981 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 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 29 31 1 34 29 32 1 35 30 33 2 36 31 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 20 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 30 59 1 63 32 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1