@MOLECULE 119025665 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 3.8725 4.8936 5.8409 F 1 noname -0.1658 2 O1 3.8467 -3.4596 -1.3112 O.3 1 noname -0.2044 3 O2 2.1462 -4.9647 -1.5091 O.2 1 noname -0.2478 4 O3 3.1897 -0.9269 1.3049 O.2 1 noname -0.2820 5 N1 1.7287 -1.8602 -0.1779 N.3 1 noname -0.0570 6 N2 1.3208 2.5919 0.6397 N.3 1 noname 0.0124 7 N3 2.1668 1.6111 0.6272 N.2 1 noname -0.2517 8 C1 0.3810 -3.8649 0.4411 C.3 1 noname -0.0128 9 C2 1.8419 -3.2730 0.1629 C.3 1 noname 0.1053 10 C3 0.4388 -5.3240 0.9380 C.3 1 noname -0.0581 11 C4 -0.4676 -3.7746 -0.8779 C.3 1 noname -0.0581 12 C5 -0.3364 -3.1860 1.6449 C.3 1 noname -0.0581 13 C6 2.6213 -3.9644 -0.9236 C.2 1 noname 0.1485 14 C7 2.2155 -0.8080 0.5333 C.2 1 noname 0.0540 15 C8 1.5480 0.4316 0.4778 C.2 1 noname 0.0706 16 C9 0.1880 0.7361 0.3559 C.2 1 noname 0.0233 17 C10 0.0685 2.1132 0.5083 C.2 1 noname -0.0420 18 C11 1.7022 3.9612 0.7634 C.3 1 noname 0.0071 19 C12 -0.9745 -0.0407 0.1659 C.2 1 noname -0.0222 20 C13 -1.1906 2.7492 0.4901 C.2 1 noname -0.0319 21 C14 2.2650 4.2231 2.1015 C.2 1 noname -0.0497 22 C15 -2.2372 0.5516 0.2974 C.2 1 noname -0.0508 23 C16 -2.3618 1.9488 0.4266 C.2 1 noname -0.0487 24 C17 4.5241 -3.7824 -2.5372 C.3 1 noname 0.0454 25 C18 3.4548 3.5701 2.5053 C.2 1 noname -0.0390 26 C19 1.6182 5.1157 2.9916 C.2 1 noname -0.0390 27 C20 3.9866 3.7847 3.7821 C.2 1 noname -0.0066 28 C21 2.1727 5.3454 4.2659 C.2 1 noname -0.0066 29 C22 3.3530 4.6805 4.6623 C.2 1 noname 0.0189 30 H1 2.4483 -3.3582 1.0746 H 1 noname 0.0583 31 H2 -1.4790 -4.1520 -0.8322 H 1 noname 0.0236 32 H3 -0.5086 -2.7845 -1.3249 H 1 noname 0.0236 33 H4 -1.4173 -3.3967 1.6449 H 1 noname 0.0236 34 H5 -0.1977 -2.1148 1.6783 H 1 noname 0.0236 35 H6 0.1109 -3.5755 2.5594 H 1 noname 0.0236 36 H7 -0.5733 -5.6879 1.1149 H 1 noname 0.0236 37 H8 0.9219 -5.9456 0.1842 H 1 noname 0.0236 38 H9 1.0087 -5.3694 1.8661 H 1 noname 0.0236 39 H10 0.0712 -4.3738 -1.6119 H 1 noname 0.0236 40 H11 1.1678 -1.6182 -0.9319 H 1 noname 0.1323 41 H12 0.8309 4.5967 0.6050 H 1 noname 0.0541 42 H13 2.5255 4.1032 0.0634 H 1 noname 0.0541 43 H14 -0.8941 -1.0280 -0.0427 H 1 noname 0.0630 44 H15 -1.2597 3.7757 0.4647 H 1 noname 0.0643 45 H16 -3.0791 -0.0295 0.3514 H 1 noname 0.0622 46 H17 -3.2831 2.3994 0.4769 H 1 noname 0.0623 47 H18 5.4697 -3.2422 -2.5830 H 1 noname 0.0536 48 H19 3.9002 -3.4951 -3.3835 H 1 noname 0.0536 49 H20 4.7160 -4.8547 -2.5748 H 1 noname 0.0536 50 H21 3.9586 2.9228 1.8910 H 1 noname 0.0627 51 H22 0.7513 5.6072 2.7341 H 1 noname 0.0627 52 H23 4.8377 3.2834 4.0541 H 1 noname 0.0653 53 H24 1.7162 6.0019 4.9066 H 1 noname 0.0653 @BOND 1 1 29 1 2 2 13 1 3 2 24 1 4 3 13 2 5 4 14 2 6 9 5 1 7 5 14 1 8 5 40 1 9 6 7 1 10 6 17 1 11 6 18 1 12 7 15 2 13 8 9 1 14 8 10 1 15 8 11 1 16 8 12 1 17 9 13 1 18 9 30 1 19 10 36 1 20 10 37 1 21 10 38 1 22 11 31 1 23 11 32 1 24 11 39 1 25 12 33 1 26 12 34 1 27 12 35 1 28 14 15 1 29 15 16 1 30 16 17 1 31 16 19 2 32 17 20 2 33 18 21 1 34 18 41 1 35 18 42 1 36 19 22 1 37 19 43 1 38 20 23 1 39 20 44 1 40 21 25 2 41 21 26 1 42 22 23 2 43 22 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 27 1 49 25 50 1 50 26 28 2 51 26 51 1 52 27 29 2 53 27 52 1 54 28 29 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1