@MOLECULE 127464 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9249 2.1068 3.2551 O.2 1 noname -0.2508 2 C1 -2.0180 1.4786 2.1785 C.2 1 noname 0.1318 3 N1 -1.5633 0.2252 1.9811 N.3 1 noname -0.0957 4 N2 -2.5884 1.9631 1.0532 N.3 1 noname -0.1027 5 C2 -1.8569 -0.0898 0.7134 C.2 1 noname 0.0661 6 C3 -0.9076 -0.5929 2.9239 C.3 1 noname 0.0439 7 C4 -2.4720 1.0117 0.1204 C.2 1 noname 0.0539 8 C5 -3.1904 3.2281 0.8934 C.3 1 noname 0.0008 9 C6 -1.7142 -1.2993 0.0218 C.2 1 noname 0.0544 10 C7 0.6021 -0.3600 2.8387 C.3 1 noname 0.0594 11 C8 -1.3988 -0.2447 4.3304 C.3 1 noname -0.0464 12 C9 -2.8651 0.9905 -1.2352 C.2 1 noname 0.0381 13 N3 -1.4273 -2.4819 0.6340 N.2 1 noname -0.2168 14 C10 -2.0689 -1.2967 -1.3634 C.2 1 noname 0.0277 15 O2 1.0580 -0.6832 1.5333 O.3 1 noname -0.3946 16 N4 -2.6145 -0.1670 -1.9225 N.2 1 noname -0.2296 17 C11 -1.5131 -3.6956 -0.0096 C.2 1 noname 0.0258 18 C12 -1.9406 -2.4884 -2.1123 C.2 1 noname 0.0049 19 C13 -1.6128 -4.8938 0.7937 C.2 1 noname -0.0172 20 C14 -1.6693 -3.6990 -1.4316 C.2 1 noname -0.0019 21 C15 -2.1881 -4.8003 2.1102 C.2 1 noname -0.0770 22 C16 -1.2197 -6.1889 0.3339 C.2 1 noname 0.0171 23 N5 -2.4235 -5.8992 2.8874 N.3 1 noname -0.0164 24 C17 -1.4062 -7.2933 1.1868 C.2 1 noname 0.0792 25 C18 -2.0321 -7.1189 2.4252 C.2 1 noname 0.1158 26 C19 -1.0792 -8.6295 1.0832 C.2 1 noname 0.0720 27 N6 -2.0999 -8.3201 3.0079 N.2 1 noname -0.1362 28 N7 -1.5142 -9.1907 2.2326 N.2 1 noname -0.1617 29 H1 -1.1723 -1.6136 2.6477 H 1 noname 0.0497 30 H2 -3.3956 3.6593 1.8732 H 1 noname 0.0404 31 H3 -2.5168 3.8839 0.3417 H 1 noname 0.0404 32 H4 -4.1241 3.1191 0.3417 H 1 noname 0.0404 33 H5 0.7861 0.7081 2.9549 H 1 noname 0.0580 34 H6 1.0917 -1.0727 3.5024 H 1 noname 0.0580 35 H7 -1.5926 -1.1627 4.8852 H 1 noname 0.0247 36 H8 -0.6367 0.3384 4.8475 H 1 noname 0.0247 37 H9 -2.3172 0.3384 4.2606 H 1 noname 0.0247 38 H10 -3.3433 1.8348 -1.7317 H 1 noname 0.0857 39 H11 1.0928 -1.6373 1.4336 H 1 noname 0.2100 40 H12 -2.0491 -2.4741 -3.1968 H 1 noname 0.0646 41 H13 -1.5813 -4.6262 -1.9978 H 1 noname 0.0646 42 H14 -2.4621 -3.8390 2.5451 H 1 noname 0.0796 43 H15 -0.7831 -6.3325 -0.6545 H 1 noname 0.0638 44 H16 -2.8775 -5.8117 3.7853 H 1 noname 0.1538 45 H17 -0.5785 -9.1387 0.2597 H 1 noname 0.0866 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 1 28 24 26 1 29 24 25 1 30 25 27 2 31 26 28 2 32 27 28 1 33 6 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 10 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 18 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 26 45 1 @SUBSTRUCTURE 1 noname 1