@MOLECULE 251653 62 67 1 SMALL USER_CHARGES @ATOM 1 S1 3.0694 -8.2850 -0.0440 S 1 noname 0.0495 2 O1 2.5896 -7.8035 -1.4814 O.2 1 noname -0.1896 3 O2 4.6567 -8.3725 -0.0168 O.2 1 noname -0.1896 4 C1 2.5120 -7.1090 1.1996 C.3 1 noname 0.1277 5 C2 2.3729 -9.9068 0.3089 C.3 1 noname 0.0469 6 C3 1.0343 -7.1136 1.1019 C.2 1 noname 0.0573 7 C4 2.9904 -7.7638 2.5401 C.3 1 noname -0.0016 8 C5 3.0941 -5.7234 0.7902 C.3 1 noname -0.0016 9 N1 0.3459 -5.9707 1.3154 N.2 1 noname -0.2332 10 C6 0.3428 -8.2792 0.7567 C.2 1 noname 0.0542 11 C7 4.1621 -6.9698 3.2001 C.3 1 noname 0.0488 12 C8 3.4266 -4.8965 2.0611 C.3 1 noname 0.0488 13 C9 -0.9841 -5.8291 1.1735 C.2 1 noname 0.0577 14 O3 0.9972 -9.4727 0.4864 O.3 1 noname -0.2541 15 C10 -1.0721 -8.1866 0.7108 C.2 1 noname 0.0734 16 O4 4.1754 -5.5252 3.1219 O.3 1 noname -0.3811 17 N2 -1.6625 -6.9590 0.8641 N.2 1 noname -0.2184 18 C11 -1.6043 -4.5639 1.4151 C.2 1 noname 0.0096 19 C12 0.3537 -10.6611 0.9954 C.3 1 noname 0.0719 20 N3 -1.7909 -9.3664 0.6382 N.3 1 noname -0.0766 21 C13 -2.9833 -4.2921 1.1469 C.2 1 noname -0.0044 22 C14 -0.8465 -3.4925 1.9992 C.2 1 noname 0.0184 23 C15 -1.1538 -10.6845 0.6368 C.3 1 noname 0.0633 24 C16 -3.2422 -9.3629 0.6553 C.3 1 noname 0.0286 25 C17 -3.5564 -3.0422 1.4552 C.2 1 noname -0.0704 26 C18 -4.0049 -5.0640 0.5988 C.2 1 noname -0.0302 27 C19 -1.4194 -2.2345 2.3134 C.2 1 noname 0.0134 28 C20 -1.4580 -11.2738 -0.7633 C.3 1 noname 0.0650 29 C21 -3.7989 -10.2519 -0.4994 C.3 1 noname 0.0600 30 N4 -4.8526 -3.0482 1.1146 N.3 1 noname -0.0755 31 C22 -2.7949 -2.0007 2.0422 C.2 1 noname 0.0049 32 C23 -5.1427 -4.2587 0.5980 C.2 1 noname -0.1102 33 C24 -0.6009 -1.1845 2.9126 C.3 1 noname 0.4162 34 O5 -2.9051 -11.3146 -0.9892 O.3 1 noname -0.3782 35 F1 0.4333 -0.8733 2.0680 F 1 noname -0.1661 36 F2 -0.0970 -1.6247 4.1093 F 1 noname -0.1661 37 F3 -1.3703 -0.0694 3.1232 F 1 noname -0.1661 38 H1 2.3118 -10.0490 1.3879 H 1 noname 0.0426 39 H2 1.3748 -9.9755 -0.1237 H 1 noname 0.0426 40 H3 3.0103 -10.6779 -0.1237 H 1 noname 0.0426 41 H4 2.1501 -7.6935 3.2308 H 1 noname 0.0313 42 H5 3.3975 -8.7395 2.2747 H 1 noname 0.0313 43 H6 4.0413 -5.9166 0.2867 H 1 noname 0.0313 44 H7 2.2990 -5.1897 0.2695 H 1 noname 0.0313 45 H8 4.0903 -7.1548 4.2719 H 1 noname 0.0567 46 H9 5.0648 -7.2512 2.6578 H 1 noname 0.0567 47 H10 4.0841 -4.0895 1.7377 H 1 noname 0.0567 48 H11 2.4722 -4.6654 2.5342 H 1 noname 0.0567 49 H12 0.8308 -11.4888 0.4707 H 1 noname 0.0589 50 H13 0.4339 -10.5847 2.0798 H 1 noname 0.0589 51 H14 0.2118 -3.6410 2.2139 H 1 noname 0.0636 52 H15 -1.5939 -11.2690 1.4448 H 1 noname 0.0520 53 H16 -3.5202 -9.8299 1.6002 H 1 noname 0.0459 54 H17 -3.5301 -8.3316 0.4515 H 1 noname 0.0459 55 H18 -3.9291 -6.0912 0.2423 H 1 noname 0.0643 56 H19 -1.0638 -10.5800 -1.5059 H 1 noname 0.0583 57 H20 -1.1312 -12.3137 -0.7615 H 1 noname 0.0583 58 H21 -4.6539 -10.7903 -0.0905 H 1 noname 0.0580 59 H22 -3.9290 -9.5956 -1.3599 H 1 noname 0.0580 60 H23 -5.4961 -2.2779 1.2271 H 1 noname 0.1522 61 H24 -3.2565 -1.0422 2.2794 H 1 noname 0.0648 62 H25 -6.1328 -4.5398 0.2392 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 33 1 36 27 31 1 37 28 34 1 38 29 34 1 39 30 32 1 40 33 35 1 41 33 36 1 42 33 37 1 43 5 38 1 44 5 39 1 45 5 40 1 46 7 41 1 47 7 42 1 48 8 43 1 49 8 44 1 50 11 45 1 51 11 46 1 52 12 47 1 53 12 48 1 54 19 49 1 55 19 50 1 56 22 51 1 57 23 52 1 58 24 53 1 59 24 54 1 60 26 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 31 61 1 67 32 62 1 @SUBSTRUCTURE 1 noname 1