@MOLECULE 15916 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2765 4.3264 -2.9360 O.2 1 noname -0.2598 2 C1 0.0617 3.3470 -3.6352 C.2 1 noname 0.0846 3 O2 0.8286 3.5323 -4.7306 O.3 1 noname -0.2191 4 C2 -0.3519 2.0671 -3.2847 C.2 1 noname 0.0041 5 C3 0.0522 0.9695 -4.1054 C.2 1 noname 0.0021 6 C4 -1.1643 1.9056 -2.1173 C.2 1 noname 0.0021 7 C5 -0.3793 -0.3353 -3.7334 C.2 1 noname -0.0171 8 C6 -1.5831 0.5834 -1.7676 C.2 1 noname -0.0171 9 C7 -1.2043 -0.5648 -2.5606 C.2 1 noname -0.0059 10 C8 -1.6476 -1.8955 -2.1765 C.2 1 noname 0.0161 11 N1 -2.4352 -2.0566 -1.0433 N.2 1 noname -0.2436 12 C9 -1.2928 -3.0674 -2.9366 C.2 1 noname -0.0153 13 C10 -2.9292 -3.2439 -0.5752 C.2 1 noname 0.0075 14 C11 -1.7763 -4.3140 -2.4970 C.2 1 noname -0.0305 15 C12 -2.5925 -4.3923 -1.3390 C.2 1 noname -0.0181 16 C13 -3.0859 -5.6991 -0.9207 C.3 1 noname 0.0297 17 N2 -2.0732 -6.2133 -0.0314 N.3 1 noname -0.0651 18 C14 -2.4390 -7.5325 0.4729 C.2 1 noname 0.0430 19 O3 -3.4882 -8.1447 0.1783 O.2 1 noname -0.2848 20 C15 -1.3942 -8.0393 1.3790 C.2 1 noname 0.0525 21 N3 -1.6028 -9.2888 1.9395 N.2 1 noname -0.2181 22 C16 -0.1917 -7.3185 1.7062 C.2 1 noname -0.0027 23 C17 -0.7418 -9.9254 2.8065 C.2 1 noname 0.1018 24 C18 0.7227 -7.9411 2.5977 C.2 1 noname 0.0417 25 O4 -1.0138 -11.1467 3.3134 O.3 1 noname -0.2318 26 C19 0.4513 -9.2221 3.1377 C.2 1 noname 0.0451 27 N4 1.8559 -7.3087 2.9317 N.3 1 noname -0.1391 28 C20 -1.1453 -12.0810 2.2522 C.3 1 noname 0.0523 29 C21 1.3022 -9.7626 3.9459 C.1 1 noname 0.0858 30 C22 -1.4536 -13.4651 2.8266 C.3 1 noname -0.0410 31 N5 2.0582 -10.2429 4.6640 N.1 1 noname -0.1777 32 H1 1.0817 2.6797 -5.0920 H 1 noname 0.2216 33 H2 0.6715 1.1230 -4.9892 H 1 noname 0.0631 34 H3 -1.4554 2.7643 -1.5124 H 1 noname 0.0631 35 H4 -0.0722 -1.1740 -4.3582 H 1 noname 0.0629 36 H5 -2.2022 0.4485 -0.8806 H 1 noname 0.0629 37 H6 -0.6693 -3.0119 -3.8289 H 1 noname 0.0645 38 H7 -3.5384 -3.2725 0.3282 H 1 noname 0.0842 39 H8 -1.5194 -5.2164 -3.0519 H 1 noname 0.0627 40 H9 -3.9908 -5.5430 -0.3333 H 1 noname 0.0484 41 H10 -3.1108 -6.3443 -1.7989 H 1 noname 0.0484 42 H11 -1.2253 -5.7182 0.2053 H 1 noname 0.1317 43 H12 0.0197 -6.3326 1.2922 H 1 noname 0.0664 44 H13 2.7092 -7.8341 3.0576 H 1 noname 0.1243 45 H14 1.8566 -6.3066 3.0576 H 1 noname 0.1243 46 H15 -2.0130 -11.7517 1.6807 H 1 noname 0.0569 47 H16 -0.1645 -12.1228 1.7784 H 1 noname 0.0569 48 H17 -1.4429 -13.4172 3.9155 H 1 noname 0.0254 49 H18 -2.4374 -13.7886 2.4868 H 1 noname 0.0254 50 H19 -0.7000 -14.1756 2.4868 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 26 29 1 32 28 30 1 33 29 31 3 34 3 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 16 40 1 43 16 41 1 44 17 42 1 45 22 43 1 46 27 44 1 47 27 45 1 48 28 46 1 49 28 47 1 50 30 48 1 51 30 49 1 52 30 50 1 @SUBSTRUCTURE 1 noname 1