@MOLECULE 50352627 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 3.4891 9.6968 -1.6699 S.3 1 noname -0.1686 2 C1 2.6422 8.1739 -1.4251 C.2 1 noname 0.0914 3 C2 2.1460 10.7225 -2.1650 C.2 1 noname 0.0606 4 N1 3.2921 7.0714 -0.9361 N.3 1 noname -0.1097 5 C3 1.3107 8.4627 -1.8379 C.2 1 noname 0.0638 6 C4 1.0687 9.8205 -2.1670 C.2 1 noname 0.0558 7 C5 2.5883 5.9053 -0.5989 C.2 1 noname 0.1410 8 C6 0.2292 7.5496 -2.0704 C.2 1 noname 0.0867 9 C7 -0.1230 10.2217 -2.4640 C.1 1 noname 0.0756 10 O1 1.3797 5.8063 -0.9022 O.2 1 noname -0.2699 11 C8 3.2826 4.7450 0.1397 C.3 1 noname 0.0854 12 S2 -1.5059 7.8336 -2.2753 S.3 1 noname -0.1735 13 N2 0.3436 6.2751 -2.4852 N.2 1 noname -0.2126 14 N3 -1.1819 10.5782 -2.7278 N.1 1 noname -0.1815 15 N4 2.3538 3.6342 0.1919 N.3 1 noname -0.1273 16 C9 -1.9690 6.3238 -3.0649 C.2 1 noname 0.0480 17 C10 -0.7524 5.6289 -2.9748 C.2 1 noname 0.0335 18 C11 2.6761 2.6582 -0.7255 C.2 1 noname 0.0948 19 C12 1.2347 3.5157 1.0202 C.2 1 noname -0.0085 20 O2 3.7037 2.7961 -1.4236 O.2 1 noname -0.2785 21 C13 1.8763 1.5040 -0.8995 C.2 1 noname 0.0471 22 C14 0.3867 2.3258 0.8789 C.2 1 noname -0.0081 23 C15 0.8512 4.4832 2.0155 C.2 1 noname -0.0219 24 C16 0.7317 1.3507 -0.0888 C.2 1 noname -0.0062 25 C17 -0.7592 2.0988 1.6855 C.2 1 noname -0.0096 26 C18 -0.2962 4.2569 2.8233 C.2 1 noname -0.0205 27 C19 -1.0839 3.0825 2.6620 C.2 1 noname -0.0070 28 C20 -2.2504 2.8823 3.5169 C.3 1 noname 0.4161 29 F1 -1.8765 2.2053 4.6489 F 1 noname -0.1661 30 F2 -3.1938 2.1538 2.8393 F 1 noname -0.1661 31 F3 -2.7762 4.0996 3.8650 F 1 noname -0.1661 32 H1 2.0017 11.7692 -2.4327 H 1 noname 0.0754 33 H2 4.2947 7.1186 -0.8237 H 1 noname 0.1379 34 H3 4.1218 4.4089 -0.4694 H 1 noname 0.0536 35 H4 3.4470 5.0505 1.1730 H 1 noname 0.0536 36 H5 -2.8562 5.8934 -3.5295 H 1 noname 0.0756 37 H6 -0.6587 4.5881 -3.2848 H 1 noname 0.0848 38 H7 2.1364 0.7494 -1.6419 H 1 noname 0.0675 39 H8 1.4336 5.3934 2.1585 H 1 noname 0.0639 40 H9 0.1055 0.4670 -0.2119 H 1 noname 0.0631 41 H10 -1.3670 1.2028 1.5597 H 1 noname 0.0635 42 H11 -0.5758 4.9938 3.5763 H 1 noname 0.0629 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 10 2 11 7 11 1 12 8 12 1 13 8 13 2 14 9 14 3 15 11 15 1 16 12 16 1 17 13 17 1 18 15 18 1 19 15 19 1 20 16 17 2 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 28 31 1 35 3 32 1 36 4 33 1 37 11 34 1 38 11 35 1 39 16 36 1 40 17 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1