@MOLECULE 15138 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -6.7056 -2.4321 1.8917 O.3 1 noname -0.2652 2 C1 -5.4370 -2.8927 1.9224 C.2 1 noname 0.0372 3 C2 -6.7498 -1.2155 1.1607 C.3 1 noname 0.0689 4 C3 -4.9106 -3.7646 0.9380 C.2 1 noname 0.0237 5 C4 -4.5105 -2.5439 2.9488 C.2 1 noname 0.0000 6 C5 -8.1876 -0.6934 1.1258 C.3 1 noname 0.0323 7 N1 -3.6211 -4.2280 0.9864 N.2 1 noname -0.2423 8 C6 -3.1488 -2.9913 3.0404 C.2 1 noname 0.0024 9 N2 -8.6541 -0.4587 2.4913 N.3 1 noname -0.3254 10 C7 -8.2352 0.6174 0.3381 C.3 1 noname 0.0159 11 C8 -2.7432 -3.8807 1.9829 C.2 1 noname -0.0054 12 C9 -2.2577 -2.5780 4.1247 C.2 1 noname -0.0289 13 C10 -9.6072 1.1156 0.3049 C.2 1 noname -0.0567 14 C11 -0.9089 -3.1049 4.1820 C.2 1 noname -0.0111 15 C12 -2.6839 -1.6803 5.1773 C.2 1 noname -0.0307 16 C13 -9.9001 2.3014 -0.3586 C.2 1 noname -0.0631 17 C14 -10.6205 0.4041 0.9366 C.2 1 noname -0.0631 18 C15 -0.1276 -2.7810 5.2960 C.2 1 noname 0.0049 19 C16 -1.9058 -1.3077 6.2920 C.2 1 noname -0.0295 20 C17 -11.2063 2.7757 -0.3903 C.2 1 noname -0.0628 21 C18 -11.9267 0.8784 0.9049 C.2 1 noname -0.0628 22 C19 -0.6283 -1.9303 6.2885 C.2 1 noname -0.0550 23 C20 1.1312 -3.2269 5.6513 C.2 1 noname 0.0264 24 C21 -12.2196 2.0642 0.2415 C.2 1 noname -0.0679 25 N3 0.3197 -1.8712 7.2263 N.3 1 noname -0.0336 26 N4 1.3185 -2.6268 6.8410 N.2 1 noname -0.3255 27 C22 2.0277 -4.1199 4.9229 C.3 1 noname 0.0433 28 H1 -6.1482 -0.5099 1.7336 H 1 noname 0.0588 29 H2 -6.4609 -1.4772 0.1428 H 1 noname 0.0588 30 H3 -5.5278 -4.0951 0.1026 H 1 noname 0.0867 31 H4 -4.8747 -1.8777 3.7309 H 1 noname 0.0657 32 H5 -8.8549 -1.4329 0.6831 H 1 noname 0.0490 33 H6 -7.9875 -0.3776 3.2458 H 1 noname 0.1187 34 H7 -9.6429 -0.3776 2.6803 H 1 noname 0.1187 35 H8 -7.6610 1.3574 0.8955 H 1 noname 0.0332 36 H9 -7.9737 0.3902 -0.6953 H 1 noname 0.0332 37 H10 -1.7400 -4.3044 1.9351 H 1 noname 0.0845 38 H11 -0.4883 -3.7355 3.3987 H 1 noname 0.0636 39 H12 -3.6819 -1.2452 5.1259 H 1 noname 0.0629 40 H13 -9.1055 2.8593 -0.8540 H 1 noname 0.0625 41 H14 -10.3908 -0.5258 1.4569 H 1 noname 0.0625 42 H15 -2.2507 -0.6202 7.0643 H 1 noname 0.0643 43 H16 -11.4360 3.7056 -0.9105 H 1 noname 0.0622 44 H17 -12.7213 0.3204 1.4003 H 1 noname 0.0622 45 H18 -13.2438 2.4361 0.2167 H 1 noname 0.0622 46 H19 0.2868 -1.3419 8.0858 H 1 noname 0.1754 47 H20 2.6141 -4.7039 5.6322 H 1 noname 0.0296 48 H21 1.4412 -4.7917 4.2963 H 1 noname 0.0296 49 H22 2.6973 -3.5306 4.2963 H 1 noname 0.0296 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 11 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 2 23 18 23 1 24 19 22 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 25 26 1 31 3 28 1 32 3 29 1 33 4 30 1 34 5 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1