@MOLECULE 251655 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.8467 -6.7588 -2.0158 S 1 noname 0.0494 2 O1 2.6377 -5.3413 -1.3266 O.2 1 noname -0.1896 3 O2 4.3990 -7.0105 -2.2503 O.2 1 noname -0.1896 4 C1 1.9882 -6.7893 -3.5976 C.3 1 noname 0.1236 5 C2 2.1843 -8.0482 -0.9487 C.3 1 noname 0.0469 6 C3 0.6283 -6.2588 -3.5689 C.2 1 noname 0.0573 7 C4 2.1480 -7.7182 -4.8027 C.3 1 noname -0.0232 8 C5 1.9480 -8.3065 -3.4046 C.3 1 noname -0.0232 9 N1 -0.3568 -6.9033 -2.9080 N.2 1 noname -0.2333 10 C6 0.3047 -5.0663 -4.2255 C.2 1 noname 0.0541 11 C7 -1.6393 -6.4401 -2.7810 C.2 1 noname 0.0576 12 O3 1.2900 -4.3868 -4.9010 O.3 1 noname -0.2541 13 C8 -1.0479 -4.5977 -4.1904 C.2 1 noname 0.0734 14 N2 -1.9529 -5.2714 -3.4048 N.2 1 noname -0.2184 15 C9 -2.6452 -7.2072 -2.1070 C.2 1 noname 0.0096 16 C10 0.8604 -3.8106 -6.1467 C.3 1 noname 0.0719 17 N3 -1.4247 -3.5975 -5.1027 N.3 1 noname -0.0766 18 C11 -3.9900 -6.7749 -1.8606 C.2 1 noname -0.0044 19 C12 -2.3312 -8.5431 -1.6613 C.2 1 noname 0.0184 20 C13 -0.4702 -3.0109 -6.0380 C.3 1 noname 0.0633 21 C14 -2.8094 -3.2047 -5.2642 C.3 1 noname 0.0286 22 C15 -4.9264 -7.5863 -1.1854 C.2 1 noname -0.0704 23 C16 -4.6871 -5.5945 -2.1511 C.2 1 noname -0.0302 24 C17 -3.2678 -9.3707 -0.9913 C.2 1 noname 0.0134 25 C18 -0.4212 -1.5164 -5.5932 C.3 1 noname 0.0650 26 C19 -2.9777 -1.6695 -5.3788 C.3 1 noname 0.0600 27 N4 -6.0983 -6.9518 -1.0552 N.3 1 noname -0.0755 28 C20 -4.5797 -8.8909 -0.7385 C.2 1 noname 0.0049 29 C21 -5.9773 -5.7408 -1.6366 C.2 1 noname -0.1102 30 C22 -2.8839 -10.7125 -0.5627 C.3 1 noname 0.4162 31 O4 -1.7409 -0.8751 -5.4872 O.3 1 noname -0.3782 32 F1 -1.8318 -10.6292 0.3124 F 1 noname -0.1661 33 F2 -2.5120 -11.4524 -1.6554 F 1 noname -0.1661 34 F3 -3.9474 -11.3160 0.0573 F 1 noname -0.1661 35 H1 2.3289 -7.7666 0.0943 H 1 noname 0.0426 36 H2 1.1197 -8.1728 -1.1471 H 1 noname 0.0426 37 H3 2.7030 -8.9861 -1.1471 H 1 noname 0.0426 38 H4 1.2870 -7.7800 -5.4684 H 1 noname 0.0290 39 H5 3.1568 -7.7965 -5.2079 H 1 noname 0.0290 40 H6 2.8335 -8.7478 -2.9471 H 1 noname 0.0290 41 H7 0.9637 -8.7313 -3.2076 H 1 noname 0.0290 42 H8 1.6469 -3.1003 -6.4015 H 1 noname 0.0589 43 H9 0.6719 -4.6694 -6.7910 H 1 noname 0.0589 44 H10 -1.3350 -8.9478 -1.8400 H 1 noname 0.0636 45 H11 -0.8145 -3.0986 -7.0685 H 1 noname 0.0520 46 H12 -3.1142 -3.6375 -6.2171 H 1 noname 0.0459 47 H13 -3.2990 -3.5177 -4.3421 H 1 noname 0.0459 48 H14 -4.2980 -4.7240 -2.6792 H 1 noname 0.0643 49 H15 -0.0257 -1.5013 -4.5776 H 1 noname 0.0583 50 H16 0.0886 -0.9672 -6.3848 H 1 noname 0.0583 51 H17 -3.4946 -1.4893 -6.3214 H 1 noname 0.0580 52 H18 -3.4249 -1.3413 -4.4406 H 1 noname 0.0580 53 H19 -6.9224 -7.3193 -0.6016 H 1 noname 0.1522 54 H20 -5.3054 -9.5111 -0.2124 H 1 noname 0.0648 55 H21 -6.7825 -5.0076 -1.6827 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 8 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 13 14 1 19 15 18 2 20 15 19 1 21 20 16 1 22 17 21 1 23 20 17 1 24 18 22 1 25 18 23 1 26 19 24 2 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 2 31 23 29 2 32 24 30 1 33 24 28 1 34 25 31 1 35 26 31 1 36 27 29 1 37 30 32 1 38 30 33 1 39 30 34 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 16 42 1 48 16 43 1 49 19 44 1 50 20 45 1 51 21 46 1 52 21 47 1 53 23 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 29 55 1 @SUBSTRUCTURE 1 noname 1