@MOLECULE 72201071 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7344 0.9201 5.1187 O.3 1 noname -0.2740 2 N1 -3.3454 -1.4557 7.4310 N.3 1 noname -0.3070 3 C1 -1.0018 0.6643 -0.5975 C.2 1 noname -0.0331 4 C2 -1.1614 0.8315 0.8593 C.2 1 noname -0.0513 5 C3 -2.6324 -0.2449 7.0271 C.3 1 noname 0.0217 6 C4 -2.4269 -0.2559 5.5110 C.3 1 noname 0.0661 7 C5 0.1701 0.0597 -1.1469 C.2 1 noname -0.0403 8 C6 -1.5516 0.9103 3.7709 C.2 1 noname 0.0029 9 C7 -0.1906 0.3725 1.7991 C.2 1 noname -0.0358 10 C8 -2.2993 1.4299 1.5047 C.2 1 noname -0.0358 11 C9 -1.9567 1.0829 -1.4884 C.2 1 noname -0.0331 12 C10 -0.4096 0.3383 3.2017 C.2 1 noname -0.0257 13 C11 -2.4856 1.4878 2.9091 C.2 1 noname -0.0257 14 C12 -2.0180 1.0313 -2.9219 C.2 1 noname -0.0443 15 C13 1.0900 0.7908 -1.9977 C.2 1 noname -0.0464 16 C14 0.4604 -1.3255 -0.8890 C.2 1 noname -0.0464 17 C15 -3.5418 -1.4452 8.8797 C.3 1 noname -0.0135 18 C16 -2.5622 -2.6311 7.0539 C.3 1 noname -0.0135 19 C17 2.2634 0.2050 -2.5686 C.2 1 noname -0.0573 20 C18 1.6332 -1.9082 -1.4500 C.2 1 noname -0.0573 21 C19 -2.6993 2.1175 -3.6056 C.2 1 noname -0.0501 22 C20 -1.3976 0.0014 -3.7312 C.2 1 noname -0.0501 23 C21 2.5255 -1.1522 -2.2552 C.2 1 noname -0.0595 24 C22 -2.6386 2.2516 -5.0281 C.2 1 noname -0.0587 25 C23 -1.2866 0.1390 -5.1524 C.2 1 noname -0.0587 26 C24 -1.9010 1.2758 -5.7718 C.2 1 noname -0.0613 27 H1 -3.2164 0.6315 7.3082 H 1 noname 0.0454 28 H2 -1.6633 -0.2108 7.5249 H 1 noname 0.0454 29 H3 -3.3959 -0.2900 5.0132 H 1 noname 0.0585 30 H4 -1.8429 -1.1323 5.2298 H 1 noname 0.0585 31 H5 0.7106 0.0355 1.4627 H 1 noname 0.0630 32 H6 -3.0479 1.8436 0.9630 H 1 noname 0.0630 33 H7 -2.7147 1.5752 -1.0810 H 1 noname 0.0635 34 H8 0.2536 -0.1173 3.8338 H 1 noname 0.0650 35 H9 -3.3193 1.9269 3.3189 H 1 noname 0.0650 36 H10 0.9038 1.7520 -2.2703 H 1 noname 0.0629 37 H11 -0.1668 -1.8846 -0.3106 H 1 noname 0.0629 38 H12 -4.0734 -2.3478 9.1808 H 1 noname 0.0394 39 H13 -4.1258 -0.5688 9.1608 H 1 noname 0.0394 40 H14 -3.0937 -3.5338 7.3550 H 1 noname 0.0394 41 H15 -2.4157 -2.6390 5.9738 H 1 noname 0.0394 42 H16 -1.5931 -2.5970 7.5517 H 1 noname 0.0394 43 H17 -2.5728 -1.4110 9.3775 H 1 noname 0.0394 44 H18 2.8845 0.7407 -3.1750 H 1 noname 0.0622 45 H19 1.8365 -2.8912 -1.2691 H 1 noname 0.0622 46 H20 -3.2306 2.7967 -3.0609 H 1 noname 0.0628 47 H21 -1.0330 -0.8375 -3.2799 H 1 noname 0.0628 48 H22 3.3713 -1.5944 -2.6149 H 1 noname 0.0622 49 H23 -3.1090 3.0233 -5.5009 H 1 noname 0.0622 50 H24 -0.7841 -0.5530 -5.7083 H 1 noname 0.0622 51 H25 -1.8094 1.3941 -6.7807 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 8 1 3 2 5 1 4 2 17 1 5 2 18 1 6 3 4 1 7 3 7 1 8 3 11 2 9 4 9 2 10 4 10 1 11 5 6 1 12 5 27 1 13 5 28 1 14 6 29 1 15 6 30 1 16 7 15 2 17 7 16 1 18 8 12 2 19 8 13 1 20 9 12 1 21 9 31 1 22 10 13 2 23 10 32 1 24 11 14 1 25 11 33 1 26 12 34 1 27 13 35 1 28 14 21 2 29 14 22 1 30 15 19 1 31 15 36 1 32 16 20 2 33 16 37 1 34 17 38 1 35 17 39 1 36 17 43 1 37 18 40 1 38 18 41 1 39 18 42 1 40 19 23 2 41 19 44 1 42 20 23 1 43 20 45 1 44 21 24 1 45 21 46 1 46 22 25 2 47 22 47 1 48 23 48 1 49 24 26 2 50 24 49 1 51 25 26 1 52 25 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1