@MOLECULE 172188 60 64 1 SMALL USER_CHARGES @ATOM 1 F1 5.9066 -1.5682 2.2198 F 1 noname -0.1570 2 C1 4.6300 -1.4033 2.4088 C.2 1 noname 0.0637 3 C2 4.1256 -0.6791 3.5369 C.2 1 noname 0.0393 4 C3 3.6670 -1.9342 1.5041 C.2 1 noname 0.0195 5 C4 4.9943 0.0476 4.4821 C.2 1 noname 0.0311 6 C5 2.7408 -0.5484 3.8374 C.2 1 noname -0.0003 7 C6 2.2296 -1.7576 1.7161 C.2 1 noname -0.0104 8 O1 4.6899 0.1318 5.6916 O.2 1 noname -0.2914 9 N1 6.2197 0.6682 3.9761 N.3 1 noname -0.0634 10 C7 1.8075 -1.0896 2.9166 C.2 1 noname -0.0350 11 C8 1.2160 -2.2092 0.7418 C.2 1 noname -0.0056 12 C9 7.1368 1.0926 5.0446 C.3 1 noname 0.0190 13 C10 6.3141 1.4579 2.7110 C.3 1 noname 0.0190 14 C11 -0.1778 -2.5290 1.0280 C.2 1 noname 0.0128 15 C12 1.6748 -2.3297 -0.6113 C.2 1 noname -0.0214 16 C13 8.4621 0.4902 4.5359 C.3 1 noname 0.0119 17 C14 7.6354 0.9371 2.0743 C.3 1 noname 0.0119 18 C15 -0.8251 -2.4384 2.1774 C.1 1 noname -0.0198 19 C16 -1.0107 -3.0130 -0.0087 C.2 1 noname 0.0203 20 C17 0.8080 -2.8092 -1.6206 C.2 1 noname -0.0096 21 N2 8.7633 0.7577 3.0731 N.3 1 noname -0.2977 22 C18 -1.4601 -2.3644 3.2013 C.1 1 noname -0.0287 23 N3 -0.4762 -3.1323 -1.2606 N.2 1 noname -0.2600 24 C19 -2.4010 -3.3745 0.2519 C.3 1 noname 0.0381 25 C20 9.6615 -0.3209 2.5761 C.3 1 noname 0.0098 26 C21 -2.1439 -2.2785 4.3441 C.2 1 noname -0.0258 27 C22 11.0501 -0.4119 3.2565 C.3 1 noname -0.0360 28 C23 10.9150 0.2498 1.8899 C.3 1 noname -0.0360 29 C24 -1.5559 -1.6356 5.4774 C.2 1 noname 0.0129 30 C25 -3.4637 -2.8222 4.4738 C.2 1 noname -0.0244 31 N4 -2.3061 -1.5778 6.6392 N.2 1 noname -0.2633 32 C26 -4.2198 -2.7517 5.6812 C.2 1 noname -0.0315 33 C27 -3.5753 -2.0984 6.7695 C.2 1 noname 0.0172 34 N5 -4.2145 -1.9876 7.9420 N.3 1 noname -0.1209 35 H1 4.0352 -2.4832 0.6375 H 1 noname 0.0660 36 H2 2.4050 -0.0484 4.7459 H 1 noname 0.0631 37 H3 0.7445 -0.9901 3.1361 H 1 noname 0.0629 38 H4 7.2024 2.1803 5.0188 H 1 noname 0.0449 39 H5 6.8402 0.5861 5.9630 H 1 noname 0.0449 40 H6 5.4788 1.1624 2.0761 H 1 noname 0.0449 41 H7 6.4462 2.5043 2.9859 H 1 noname 0.0449 42 H8 2.6954 -2.0533 -0.8761 H 1 noname 0.0645 43 H9 9.2529 0.9962 5.0897 H 1 noname 0.0444 44 H10 8.3486 -0.5911 4.6133 H 1 noname 0.0444 45 H11 7.4212 -0.0629 1.6972 H 1 noname 0.0444 46 H12 7.9749 1.7159 1.3914 H 1 noname 0.0444 47 H13 1.1240 -2.9276 -2.6570 H 1 noname 0.0839 48 H14 -2.5695 -3.4183 1.3279 H 1 noname 0.0296 49 H15 -3.0597 -2.6262 -0.1888 H 1 noname 0.0296 50 H16 -2.6118 -4.3489 -0.1888 H 1 noname 0.0296 51 H17 8.8661 -1.0317 2.3520 H 1 noname 0.0467 52 H18 11.2119 0.2667 4.0939 H 1 noname 0.0283 53 H19 11.5126 -1.3990 3.2577 H 1 noname 0.0283 54 H20 11.2959 -0.3289 1.0484 H 1 noname 0.0283 55 H21 10.9953 1.3368 1.8847 H 1 noname 0.0283 56 H22 -0.5574 -1.1990 5.4561 H 1 noname 0.0853 57 H23 -3.9147 -3.3136 3.6116 H 1 noname 0.0637 58 H24 -5.2231 -3.1692 5.7665 H 1 noname 0.0656 59 H25 -3.6874 -1.9458 8.8026 H 1 noname 0.1257 60 H26 -5.2234 -1.9458 7.9652 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 25 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 27 28 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 33 34 1 39 4 35 1 40 6 36 1 41 10 37 1 42 12 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 20 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 30 57 1 62 32 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1