@MOLECULE 172267 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 5.8104 -0.9700 2.3311 F 1 noname -0.1570 2 C1 4.5210 -0.9729 2.5045 C.2 1 noname 0.0637 3 C2 3.9182 -0.3830 3.6622 C.2 1 noname 0.0393 4 C3 3.6416 -1.5625 1.5525 C.2 1 noname 0.0195 5 C4 4.6809 0.3871 4.6647 C.2 1 noname 0.0311 6 C5 2.5241 -0.4397 3.9427 C.2 1 noname -0.0003 7 C6 2.1909 -1.5747 1.7464 C.2 1 noname -0.0104 8 O1 4.3522 0.3626 5.8705 O.2 1 noname -0.2914 9 N1 5.8317 1.1818 4.2203 N.3 1 noname -0.0634 10 C7 1.6755 -1.0351 2.9747 C.2 1 noname -0.0350 11 C8 1.2516 -2.0882 0.7289 C.2 1 noname -0.0052 12 C9 6.7238 1.6305 5.3095 C.3 1 noname 0.0190 13 C10 5.8483 2.0460 3.0044 C.3 1 noname 0.0190 14 C11 -0.0956 -2.5911 0.9694 C.2 1 noname 0.0144 15 C12 1.7389 -2.0717 -0.6204 C.2 1 noname -0.0206 16 C13 8.1238 1.2335 4.7811 C.3 1 noname 0.0118 17 C14 7.2316 1.7280 2.3632 C.3 1 noname 0.0118 18 C15 -0.7625 -2.6477 2.1087 C.1 1 noname -0.0194 19 C16 -0.8498 -3.1107 -0.1091 C.2 1 noname 0.0216 20 C17 0.9497 -2.5926 -1.6716 C.2 1 noname -0.0093 21 N2 8.3640 1.6599 3.3539 N.3 1 noname -0.2983 22 C18 -1.4143 -2.7122 3.1225 C.1 1 noname -0.0287 23 N3 -0.2896 -3.0902 -1.3558 N.2 1 noname -0.2584 24 C19 -2.1885 -3.6532 0.1035 C.3 1 noname 0.0440 25 C20 9.4597 0.8743 2.7884 C.3 1 noname 0.0041 26 C21 -2.1171 -2.7777 4.2550 C.2 1 noname -0.0258 27 C22 -2.2174 -5.1219 -0.3243 C.3 1 noname -0.0597 28 C23 10.7295 1.1047 3.6101 C.3 1 noname -0.0498 29 C24 9.0928 -0.6107 2.8220 C.3 1 noname -0.0498 30 C25 -1.6136 -2.1581 5.4415 C.2 1 noname 0.0129 31 C26 -3.3753 -3.4632 4.3217 C.2 1 noname -0.0244 32 N4 -2.3799 -2.2596 6.5896 N.2 1 noname -0.2633 33 C27 -4.1491 -3.5555 5.5166 C.2 1 noname -0.0315 34 C28 -3.5901 -2.9169 6.6594 C.2 1 noname 0.0172 35 N5 -4.2518 -2.9550 7.8241 N.3 1 noname -0.1209 36 H1 4.0851 -2.0106 0.6633 H 1 noname 0.0660 37 H2 2.1184 -0.0389 4.8716 H 1 noname 0.0631 38 H3 0.6057 -1.0788 3.1789 H 1 noname 0.0629 39 H4 6.6603 2.7175 5.3597 H 1 noname 0.0449 40 H5 6.4952 1.0300 6.1900 H 1 noname 0.0449 41 H6 5.0630 1.6885 2.3384 H 1 noname 0.0449 42 H7 5.8479 3.0830 3.3402 H 1 noname 0.0449 43 H8 2.7210 -1.6583 -0.8499 H 1 noname 0.0645 44 H9 8.8477 1.7895 5.3767 H 1 noname 0.0444 45 H10 8.1511 0.1439 4.7677 H 1 noname 0.0444 46 H11 7.1555 0.7231 1.9478 H 1 noname 0.0444 47 H12 7.4714 2.5696 1.7135 H 1 noname 0.0444 48 H13 1.2905 -2.6103 -2.7068 H 1 noname 0.0839 49 H14 -2.3577 -3.6204 1.1798 H 1 noname 0.0329 50 H15 -2.8458 -3.1015 -0.5685 H 1 noname 0.0329 51 H16 9.5989 1.2132 1.7618 H 1 noname 0.0461 52 H17 -2.2300 -5.7580 0.5607 H 1 noname 0.0234 53 H18 -3.1113 -5.3094 -0.9193 H 1 noname 0.0234 54 H19 -1.3317 -5.3445 -0.9193 H 1 noname 0.0234 55 H20 10.4880 1.0608 4.6721 H 1 noname 0.0246 56 H21 11.4615 0.3329 3.3719 H 1 noname 0.0246 57 H22 11.1438 2.0843 3.3719 H 1 noname 0.0246 58 H23 9.0111 -0.9414 3.8574 H 1 noname 0.0246 59 H24 8.1390 -0.7608 2.3163 H 1 noname 0.0246 60 H25 9.8670 -1.1878 2.3163 H 1 noname 0.0246 61 H26 -0.6661 -1.6200 5.4701 H 1 noname 0.0853 62 H27 -3.7624 -3.9373 3.4198 H 1 noname 0.0637 63 H28 -5.1042 -4.0794 5.5540 H 1 noname 0.0656 64 H29 -3.7406 -2.9694 8.6950 H 1 noname 0.1257 65 H30 -5.2617 -2.9694 7.8309 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 25 29 1 32 26 30 2 33 26 31 1 34 30 32 1 35 31 33 2 36 32 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 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1