@MOLECULE 71587914 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 2.3393 8.1954 8.3125 F 1 noname -0.1661 2 F2 2.1061 5.9973 8.6676 F 1 noname -0.1661 3 F3 0.3685 7.2031 7.9333 F 1 noname -0.1661 4 O1 -2.0274 0.5546 2.8506 O.2 1 noname -0.2724 5 N1 0.0434 4.8671 0.7285 N.3 1 noname -0.2964 6 N2 0.6206 6.2998 3.0366 N.3 1 noname -0.1327 7 N3 -1.8116 1.0442 0.0822 N.3 1 noname -0.0298 8 N4 -2.4618 -0.0522 0.5710 N.3 1 noname -0.1904 9 N5 -4.3783 -3.6498 3.5598 N.2 1 noname -0.2316 10 C1 1.0385 5.9915 0.6892 C.3 1 noname 0.0118 11 C2 -0.9332 4.6798 1.8791 C.3 1 noname 0.0118 12 C3 0.7275 7.0416 1.7965 C.3 1 noname 0.0159 13 C4 -0.3896 5.2647 3.2021 C.3 1 noname 0.0159 14 C5 0.6920 3.6153 0.2787 C.3 1 noname 0.0251 15 C6 -0.3449 2.6630 -0.1495 C.2 1 noname -0.0322 16 C7 1.5449 6.4658 4.0589 C.2 1 noname -0.0249 17 C8 -0.6416 1.5184 0.5591 C.2 1 noname -0.0762 18 C9 -1.2968 2.8332 -1.1435 C.2 1 noname -0.0238 19 C10 -2.2197 1.7924 -0.9791 C.2 1 noname -0.0773 20 C11 1.1599 6.7175 5.4471 C.2 1 noname -0.0340 21 C12 2.9446 6.3173 3.7525 C.2 1 noname -0.0649 22 C13 0.1607 0.9287 1.6269 C.3 1 noname 0.0157 23 C14 -3.3630 1.5884 -1.8395 C.2 1 noname -0.0328 24 C15 2.1284 6.7838 6.4936 C.2 1 noname -0.0135 25 C16 3.9174 6.3714 4.7928 C.2 1 noname -0.0554 26 C17 3.5060 6.5818 6.1478 C.2 1 noname -0.0576 27 C18 -3.8010 0.2440 -2.1454 C.2 1 noname -0.0428 28 C19 -4.0564 2.7073 -2.4546 C.2 1 noname -0.0428 29 C20 1.7295 7.0489 7.8727 C.3 1 noname 0.4161 30 C21 -2.5104 -0.2713 2.0462 C.2 1 noname 0.0890 31 C22 -4.8839 0.0143 -3.0420 C.2 1 noname -0.0551 32 C23 -5.1388 2.4950 -3.3572 C.2 1 noname -0.0551 33 C24 -5.5293 1.1467 -3.6338 C.2 1 noname -0.0598 34 C25 -3.1511 -1.4994 2.4994 C.2 1 noname 0.0109 35 C26 -3.0056 -1.7216 3.8920 C.2 1 noname 0.0230 36 C27 -3.8819 -2.3470 1.6216 C.2 1 noname 0.0230 37 C28 -3.6565 -2.8541 4.4431 C.2 1 noname 0.0136 38 C29 -4.5265 -3.4709 2.1890 C.2 1 noname 0.0136 39 H1 -1.8811 5.1583 1.6327 H 1 noname 0.0444 40 H2 -1.1440 3.6206 2.0268 H 1 noname 0.0444 41 H3 1.0042 6.4730 -0.2880 H 1 noname 0.0444 42 H4 2.0223 5.5601 0.8739 H 1 noname 0.0444 43 H5 -1.2172 5.6561 3.7936 H 1 noname 0.0448 44 H6 0.0710 4.4855 3.8094 H 1 noname 0.0448 45 H7 -0.2243 7.5267 1.5802 H 1 noname 0.0448 46 H8 1.5320 7.7766 1.8207 H 1 noname 0.0448 47 H9 1.2623 3.1855 1.1021 H 1 noname 0.0481 48 H10 1.3470 3.8975 -0.5456 H 1 noname 0.0481 49 H11 -1.3203 3.5676 -1.8510 H 1 noname 0.0647 50 H12 0.1740 6.8491 5.6733 H 1 noname 0.0645 51 H13 3.2407 6.1729 2.7871 H 1 noname 0.0639 52 H14 0.2639 1.6452 2.4418 H 1 noname 0.0293 53 H15 -0.3302 0.0279 1.9951 H 1 noname 0.0293 54 H16 1.1475 0.6728 1.2409 H 1 noname 0.0293 55 H17 -2.8868 -0.6809 -0.0330 H 1 noname 0.1552 56 H18 4.9070 6.2602 4.5718 H 1 noname 0.0623 57 H19 4.2100 6.5882 6.8859 H 1 noname 0.0628 58 H20 -3.3283 -0.5499 -1.7135 H 1 noname 0.0629 59 H21 -3.7639 3.6599 -2.2370 H 1 noname 0.0629 60 H22 -5.1919 -0.9340 -3.2571 H 1 noname 0.0622 61 H23 -5.6209 3.2812 -3.7930 H 1 noname 0.0622 62 H24 -6.3011 0.9853 -4.2809 H 1 noname 0.0622 63 H25 -2.4542 -1.0914 4.4745 H 1 noname 0.0646 64 H26 -3.9390 -2.1519 0.6220 H 1 noname 0.0646 65 H27 -3.5985 -3.0742 5.4374 H 1 noname 0.0839 66 H28 -5.0729 -4.1181 1.6207 H 1 noname 0.0839 @BOND 1 1 29 1 2 2 29 1 3 3 29 1 4 4 30 2 5 5 10 1 6 5 11 1 7 5 14 1 8 6 12 1 9 6 13 1 10 6 16 1 11 7 8 1 12 7 17 1 13 7 19 1 14 8 30 1 15 8 55 1 16 9 37 2 17 9 38 1 18 10 12 1 19 10 41 1 20 10 42 1 21 11 13 1 22 11 39 1 23 11 40 1 24 12 45 1 25 12 46 1 26 13 43 1 27 13 44 1 28 14 15 1 29 14 47 1 30 14 48 1 31 15 17 2 32 15 18 1 33 16 20 1 34 16 21 2 35 17 22 1 36 18 19 2 37 18 49 1 38 19 23 1 39 20 24 2 40 20 50 1 41 21 25 1 42 21 51 1 43 22 52 1 44 22 53 1 45 22 54 1 46 23 27 2 47 23 28 1 48 24 26 1 49 24 29 1 50 25 26 2 51 25 56 1 52 26 57 1 53 27 31 1 54 27 58 1 55 28 32 2 56 28 59 1 57 30 34 1 58 31 33 2 59 31 60 1 60 32 33 1 61 32 61 1 62 33 62 1 63 34 35 2 64 34 36 1 65 35 37 1 66 35 63 1 67 36 38 2 68 36 64 1 69 37 65 1 70 38 66 1 @SUBSTRUCTURE 1 noname 1