@MOLECULE 50315761 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 -18.9675 10.8571 -1.8431 F 1 noname -0.1692 2 C1 -19.0934 12.1920 -2.1292 C.3 1 noname 0.4043 3 F2 -17.8514 12.7715 -2.1625 F 1 noname -0.1692 4 F3 -19.7008 12.3426 -3.3490 F 1 noname -0.1692 5 C2 -19.9423 12.8670 -1.0500 C.3 1 noname 0.0078 6 N1 -20.0719 14.2399 -1.3442 N.3 1 noname -0.0026 7 C3 -19.2533 15.2216 -0.9381 C.2 1 noname 0.0872 8 C4 -21.0408 14.8103 -2.0854 C.2 1 noname -0.1009 9 N2 -18.1386 15.1350 -0.1854 N.2 1 noname -0.2566 10 C5 -19.7073 16.4397 -1.4374 C.2 1 noname -0.0385 11 C6 -20.8514 16.1945 -2.1713 C.2 1 noname -0.0283 12 C7 -17.4126 16.2604 0.1091 C.2 1 noname 0.0640 13 C8 -18.9651 17.6113 -1.1500 C.2 1 noname 0.0416 14 N3 -17.8718 17.4489 -0.3792 N.2 1 noname -0.2673 15 C9 -16.1851 16.2391 0.8192 C.2 1 noname -0.0181 16 N4 -19.1866 18.8652 -1.6210 N.3 1 noname -0.0896 17 C10 -15.4747 17.4746 1.0407 C.2 1 noname -0.0124 18 C11 -15.6513 14.9751 1.2358 C.2 1 noname -0.0124 19 C12 -20.1176 19.7382 -0.9302 C.3 1 noname 0.0281 20 C13 -18.2923 19.3347 -2.6630 C.3 1 noname 0.0281 21 C14 -14.2158 17.4553 1.6861 C.2 1 noname -0.0219 22 C15 -14.3948 14.9449 1.8775 C.2 1 noname -0.0219 23 C16 -19.5268 21.1769 -0.7552 C.3 1 noname 0.0599 24 C17 -17.5696 20.6376 -2.1870 C.3 1 noname 0.0599 25 C18 -13.7056 16.1905 2.1100 C.2 1 noname -0.0039 26 O1 -18.0790 21.1724 -0.9249 O.3 1 noname -0.3786 27 N5 -12.5405 16.2316 2.8117 N.3 1 noname -0.1235 28 C19 -12.4859 15.6143 4.0883 C.2 1 noname 0.1202 29 O2 -13.5340 15.4849 4.7571 O.2 1 noname -0.2544 30 N6 -11.2598 15.1439 4.6129 N.3 1 noname -0.1232 31 C20 -11.2073 14.2449 5.6267 C.2 1 noname -0.0050 32 C21 -10.2189 14.5364 6.6152 C.2 1 noname -0.0197 33 C22 -12.0598 13.0783 5.6868 C.2 1 noname -0.0197 34 C23 -10.0218 13.6041 7.6672 C.2 1 noname -0.0094 35 C24 -11.8540 12.1383 6.7159 C.2 1 noname -0.0094 36 C25 -10.8100 12.4050 7.6413 C.2 1 noname -0.0108 37 C26 -10.5869 11.2349 8.4730 C.2 1 noname 0.0139 38 O3 -11.5126 10.4584 8.7932 O.2 1 noname -0.2951 39 N7 -9.2029 11.0253 8.9121 N.3 1 noname -0.0679 40 C27 -9.1054 10.0240 9.9708 C.3 1 noname 0.0076 41 C28 -7.9888 11.0780 8.0620 C.3 1 noname 0.0076 42 C29 -8.2692 10.7587 11.0588 C.3 1 noname -0.0241 43 C30 -6.9413 11.8168 8.9676 C.3 1 noname -0.0241 44 C31 -6.9979 11.4795 10.5057 C.3 1 noname 0.0115 45 N8 -6.7506 12.6944 11.2805 N.3 1 noname -0.3062 46 C32 -6.5398 12.3429 12.6839 C.3 1 noname -0.0133 47 C33 -7.9037 13.5864 11.1694 C.3 1 noname -0.0133 48 H1 -20.9527 12.4625 -1.1100 H 1 noname 0.0567 49 H2 -19.3931 12.8241 -0.1094 H 1 noname 0.0567 50 H3 -21.8501 14.2417 -2.5434 H 1 noname 0.0792 51 H4 -21.4645 16.9260 -2.6977 H 1 noname 0.0644 52 H5 -15.8917 18.4286 0.7182 H 1 noname 0.0630 53 H6 -16.1956 14.0461 1.0664 H 1 noname 0.0630 54 H7 -20.9798 19.8120 -1.5930 H 1 noname 0.0459 55 H8 -20.2291 19.3024 0.0627 H 1 noname 0.0459 56 H9 -17.5405 18.5533 -2.7739 H 1 noname 0.0459 57 H10 -18.9366 19.5942 -3.5031 H 1 noname 0.0459 58 H11 -13.6607 18.3789 1.8505 H 1 noname 0.0639 59 H12 -13.9699 13.9891 2.1840 H 1 noname 0.0639 60 H13 -19.9073 21.7926 -1.5702 H 1 noname 0.0580 61 H14 -19.6916 21.4792 0.2790 H 1 noname 0.0580 62 H15 -16.5351 20.3697 -1.9720 H 1 noname 0.0580 63 H16 -17.7906 21.4127 -2.9208 H 1 noname 0.0580 64 H17 -11.7469 16.7022 2.4008 H 1 noname 0.1385 65 H18 -10.3764 15.4666 4.2446 H 1 noname 0.1385 66 H19 -9.6277 15.4508 6.5677 H 1 noname 0.0639 67 H20 -12.8539 12.9084 4.9597 H 1 noname 0.0639 68 H21 -9.2984 13.8000 8.4586 H 1 noname 0.0631 69 H22 -12.4743 11.2453 6.7926 H 1 noname 0.0631 70 H23 -10.1134 9.8541 10.3491 H 1 noname 0.0436 71 H24 -8.5240 9.1910 9.5755 H 1 noname 0.0436 72 H25 -7.6591 10.0506 7.9074 H 1 noname 0.0436 73 H26 -8.2226 11.7101 7.2054 H 1 noname 0.0436 74 H27 -8.9149 11.5475 11.4448 H 1 noname 0.0296 75 H28 -7.9030 9.9787 11.7264 H 1 noname 0.0296 76 H29 -5.9679 11.4627 8.6285 H 1 noname 0.0296 77 H30 -7.1927 12.8748 8.8931 H 1 noname 0.0296 78 H31 -6.1822 10.7785 10.6830 H 1 noname 0.0467 79 H32 -6.5241 11.2581 12.7884 H 1 noname 0.0394 80 H33 -5.5890 12.7544 13.0226 H 1 noname 0.0394 81 H34 -7.3492 12.7544 13.2870 H 1 noname 0.0394 82 H35 -8.2520 13.8558 12.1665 H 1 noname 0.0394 83 H36 -7.6148 14.4881 10.6294 H 1 noname 0.0394 84 H37 -8.7039 13.0802 10.6294 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 10 11 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 39 40 1 45 39 41 1 46 40 42 1 47 41 43 1 48 42 44 1 49 43 44 1 50 44 45 1 51 45 46 1 52 45 47 1 53 5 48 1 54 5 49 1 55 8 50 1 56 11 51 1 57 17 52 1 58 18 53 1 59 19 54 1 60 19 55 1 61 20 56 1 62 20 57 1 63 21 58 1 64 22 59 1 65 23 60 1 66 23 61 1 67 24 62 1 68 24 63 1 69 27 64 1 70 30 65 1 71 32 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 40 70 1 76 40 71 1 77 41 72 1 78 41 73 1 79 42 74 1 80 42 75 1 81 43 76 1 82 43 77 1 83 44 78 1 84 46 79 1 85 46 80 1 86 46 81 1 87 47 82 1 88 47 83 1 89 47 84 1 @SUBSTRUCTURE 1 noname 1