@MOLECULE DB05239 51 54 1 SMALL USER_CHARGES @ATOM 1 I1 1.1594 -3.4015 0.6845 I 1 noname -0.0442 2 C1 2.0627 -1.6355 1.2021 C.2 1 noname -0.0344 3 C2 1.9906 -1.2029 2.5653 C.2 1 noname 0.0122 4 C3 2.7394 -0.8867 0.1832 C.2 1 noname -0.0413 5 C4 2.5987 0.0412 2.9138 C.2 1 noname 0.0251 6 C5 3.3353 0.3626 0.5317 C.2 1 noname -0.0360 7 F1 2.5910 0.4571 4.1466 F 1 noname -0.1616 8 C6 3.2187 0.8263 1.8844 C.2 1 noname 0.0205 9 N1 3.6130 2.0744 2.1895 N.3 1 noname 0.0119 10 C7 2.9324 3.2476 2.0178 C.2 1 noname 0.0718 11 C8 3.6602 4.3428 2.5504 C.2 1 noname 0.0740 12 C9 1.6356 3.4789 1.4072 C.2 1 noname -0.0039 13 F2 4.8384 4.1652 3.0727 F 1 noname -0.1476 14 C10 3.0761 5.6388 2.5020 C.2 1 noname 0.0795 15 C11 0.7929 2.4837 0.7328 C.2 1 noname 0.0196 16 C12 1.0452 4.7702 1.3876 C.2 1 noname -0.0071 17 F3 3.7362 6.6546 2.9765 F 1 noname -0.1489 18 C13 1.7817 5.8455 1.9437 C.2 1 noname -0.0055 19 O1 0.8034 2.2862 -0.5014 O.2 1 noname -0.2932 20 N2 -0.0682 1.7425 1.6750 N.3 1 noname -0.0626 21 C14 -1.0412 0.7031 1.3796 C.3 1 noname 0.0380 22 C15 -0.2625 1.8053 3.1293 C.3 1 noname 0.0380 23 C16 -1.2877 0.6760 2.9031 C.3 1 noname 0.1063 24 O2 -0.9770 -0.5934 3.4587 O.3 1 noname -0.3854 25 C17 -2.6948 1.1973 3.2015 C.3 1 noname 0.0383 26 N3 -2.9283 1.1716 4.6445 N.3 1 noname -0.3110 27 C18 -2.8261 2.6330 2.6891 C.3 1 noname -0.0348 28 C19 -4.2729 1.6698 4.9296 C.3 1 noname -0.0044 29 C20 -4.2333 3.1543 2.9874 C.3 1 noname -0.0505 30 C21 -4.7815 2.8769 4.2854 C.3 1 noname -0.0406 31 H1 1.4850 -1.8061 3.3194 H 1 noname 0.0665 32 H2 2.7999 -1.2607 -0.8389 H 1 noname 0.0634 33 H3 3.8670 0.9490 -0.2176 H 1 noname 0.0640 34 H4 4.5344 2.1386 2.5982 H 1 noname 0.1344 35 H5 0.0562 4.9312 0.9586 H 1 noname 0.0632 36 H6 1.3467 6.8449 1.9420 H 1 noname 0.0654 37 H7 -1.8924 1.1091 0.8330 H 1 noname 0.0466 38 H8 -0.5492 -0.2033 1.0269 H 1 noname 0.0466 39 H9 0.6228 1.4553 3.6603 H 1 noname 0.0466 40 H10 -0.7400 2.7401 3.4229 H 1 noname 0.0466 41 H11 -0.9912 -0.5355 4.4168 H 1 noname 0.2110 42 H12 -3.4480 0.5553 2.7446 H 1 noname 0.0495 43 H13 -2.2635 0.8582 5.3372 H 1 noname 0.1226 44 H14 -2.1350 3.2402 3.2738 H 1 noname 0.0283 45 H15 -2.7300 2.5899 1.6042 H 1 noname 0.0283 46 H16 -4.9334 0.8787 4.5746 H 1 noname 0.0428 47 H17 -4.2465 1.9231 5.9894 H 1 noname 0.0428 48 H18 -4.1692 4.2421 2.9614 H 1 noname 0.0267 49 H19 -4.9048 2.6315 2.3065 H 1 noname 0.0267 50 H20 -5.8434 2.6992 4.1155 H 1 noname 0.0279 51 H21 -4.4619 3.7077 4.9146 H 1 noname 0.0279 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 18 1 22 20 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 23 24 1 27 25 23 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 9 34 1 38 16 35 1 39 18 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1