@MOLECULE 72941939 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.2495 -1.4690 3.4735 O.3 1 noname -0.1440 2 O2 1.9085 0.0927 4.9564 O.2 1 noname -0.2286 3 N1 0.8998 2.2372 -2.5766 N.3 1 noname -0.3008 4 N2 0.1171 2.3187 -0.3255 N.3 1 noname -0.1335 5 N3 2.0308 -2.0565 5.5880 N.3 1 noname -0.1134 6 C1 0.6056 0.1621 -1.2504 C.3 1 noname 0.0420 7 C2 0.0712 1.5934 -1.5543 C.3 1 noname 0.0711 8 C3 1.9359 0.1072 -2.0284 C.3 1 noname -0.0282 9 C4 0.7156 0.2040 0.2317 C.2 1 noname -0.0442 10 C5 2.0619 1.3917 -2.8487 C.3 1 noname -0.0024 11 C6 -0.3171 -0.9873 -1.7400 C.3 1 noname -0.0526 12 C7 0.3575 1.4981 0.6918 C.2 1 noname -0.0296 13 C8 1.0649 -0.8198 1.1756 C.2 1 noname -0.0148 14 C9 0.2387 1.8101 2.0794 C.2 1 noname -0.0520 15 C10 0.9514 -0.5199 2.5609 C.2 1 noname -0.0244 16 C11 0.5257 0.7738 3.0021 C.2 1 noname -0.0212 17 C12 1.7349 -1.1144 4.6822 C.2 1 noname 0.1436 18 C13 2.5127 -1.7046 6.7878 C.2 1 noname -0.0278 19 C14 4.0374 -0.5909 10.5842 C.3 1 noname 0.0093 20 C15 3.5124 -0.9744 9.2770 C.2 1 noname -0.0525 21 C16 2.8196 -2.6818 7.7275 C.2 1 noname -0.0329 22 C17 2.7056 -0.3622 7.0928 C.2 1 noname -0.0329 23 C18 3.3194 -2.3167 8.9720 C.2 1 noname -0.0549 24 C19 3.2055 0.0029 8.3373 C.2 1 noname -0.0549 25 C20 2.8766 -0.3813 11.5586 C.3 1 noname -0.0587 26 C21 4.8338 0.7089 10.4527 C.3 1 noname -0.0587 27 H1 -0.9719 1.6182 -1.8903 H 1 noname 0.0647 28 H2 1.9298 -0.7526 -2.6983 H 1 noname 0.0289 29 H3 2.7575 0.1595 -1.3140 H 1 noname 0.0289 30 H4 2.0904 1.1439 -3.9098 H 1 noname 0.0428 31 H5 2.9904 1.8843 -2.5601 H 1 noname 0.0428 32 H6 0.3549 2.3532 -3.4334 H 1 noname 0.1237 33 H7 -0.7303 2.7693 -0.1842 H 1 noname 0.1297 34 H8 0.1328 -1.9473 -1.4866 H 1 noname 0.0240 35 H9 -1.2902 -0.9031 -1.2563 H 1 noname 0.0240 36 H10 -0.4412 -0.9183 -2.8207 H 1 noname 0.0240 37 H11 1.3853 -1.7359 0.8615 H 1 noname 0.0654 38 H12 -0.0409 2.7394 2.3935 H 1 noname 0.0640 39 H13 0.4269 0.9531 4.0013 H 1 noname 0.0650 40 H14 1.8961 -2.9933 5.3752 H 1 noname 0.1396 41 H15 4.6890 -1.3799 10.9597 H 1 noname 0.0346 42 H16 2.6780 -3.6668 7.5037 H 1 noname 0.0639 43 H17 2.4804 0.3549 6.4033 H 1 noname 0.0639 44 H18 3.5446 -3.0338 9.6615 H 1 noname 0.0626 45 H19 3.3471 0.9879 8.5611 H 1 noname 0.0626 46 H20 5.2258 0.9952 11.4286 H 1 noname 0.0236 47 H21 4.1822 1.4978 10.0771 H 1 noname 0.0236 48 H22 5.6609 0.5595 9.7585 H 1 noname 0.0236 49 H23 3.2685 -0.0950 12.5345 H 1 noname 0.0236 50 H24 2.2249 0.4077 11.1830 H 1 noname 0.0236 51 H25 2.3092 -1.3073 11.6523 H 1 noname 0.0236 @BOND 1 1 15 1 2 1 17 1 3 2 17 2 4 3 7 1 5 3 10 1 6 3 32 1 7 4 7 1 8 4 12 1 9 4 33 1 10 5 17 1 11 5 18 1 12 5 40 1 13 6 7 1 14 6 8 1 15 6 9 1 16 6 11 1 17 7 27 1 18 8 10 1 19 8 28 1 20 8 29 1 21 9 12 2 22 9 13 1 23 10 30 1 24 10 31 1 25 11 34 1 26 11 35 1 27 11 36 1 28 12 14 1 29 13 15 2 30 13 37 1 31 14 16 2 32 14 38 1 33 15 16 1 34 16 39 1 35 18 21 2 36 18 22 1 37 19 20 1 38 19 25 1 39 19 26 1 40 19 41 1 41 20 23 2 42 20 24 1 43 21 23 1 44 21 42 1 45 22 24 2 46 22 43 1 47 23 44 1 48 24 45 1 49 25 49 1 50 25 50 1 51 25 51 1 52 26 46 1 53 26 47 1 54 26 48 1 @SUBSTRUCTURE 1 noname 1