@MOLECULE 25013 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.0220 0.5564 5.4579 O.3 1 noname -0.3201 2 N1 1.2169 -0.7239 5.3056 N.2 1 noname -0.1311 3 N2 0.7833 1.1242 4.3123 N.2 1 noname -0.0837 4 C1 1.1154 -1.0396 4.0101 C.2 1 noname 0.1612 5 C2 0.8177 0.1630 3.3805 C.2 1 noname 0.1698 6 N3 1.2669 -2.2454 3.4456 N.3 1 noname -0.0830 7 C3 0.4458 0.3307 2.0468 C.2 1 noname 0.0011 8 N4 0.6500 -0.5498 1.0351 N.2 1 noname -0.1848 9 N5 -0.3407 1.3598 1.6760 N.3 1 noname 0.0323 10 C4 -0.0895 -0.0895 0.0227 C.2 1 noname 0.0461 11 C5 -0.7111 1.0872 0.4188 C.2 1 noname 0.0807 12 C6 -0.6976 2.4845 2.4478 C.3 1 noname -0.0412 13 C7 -0.3536 -0.6143 -1.2652 C.2 1 noname 0.0563 14 C8 -1.6231 1.7838 -0.4126 C.2 1 noname 0.0343 15 C9 0.3301 3.5974 2.2330 C.3 1 noname -0.0489 16 N6 -1.2358 0.0810 -2.0598 N.2 1 noname -0.2479 17 C10 0.2104 -1.7011 -1.6775 C.1 1 noname 0.0058 18 O2 -2.2274 2.9224 -0.0113 O.3 1 noname -0.2627 19 C11 -1.8700 1.2387 -1.7073 C.2 1 noname 0.0305 20 C12 0.7316 -2.7055 -2.0584 C.1 1 noname -0.0429 21 C13 -3.4327 2.6004 0.6714 C.3 1 noname 0.0576 22 C14 1.3262 -3.8513 -2.4930 C.3 1 noname 0.1200 23 C15 -4.1810 3.8469 1.1045 C.3 1 noname -0.0047 24 O3 1.7295 -4.6286 -1.3752 O.3 1 noname -0.3781 25 C16 2.5516 -3.5006 -3.3393 C.3 1 noname -0.0248 26 C17 0.3339 -4.6514 -3.3393 C.3 1 noname -0.0248 27 C18 -3.2851 4.8102 1.9737 C.3 1 noname 0.0002 28 C19 -5.4757 3.3030 1.7955 C.3 1 noname -0.0458 29 N7 -4.0536 5.4196 3.1044 N.3 1 noname -0.3163 30 C20 -5.3885 3.1890 3.3460 C.3 1 noname -0.0403 31 C21 -4.7953 4.4757 4.0023 C.3 1 noname -0.0048 32 H1 0.4561 -2.8088 3.2328 H 1 noname 0.1259 33 H2 2.1918 -2.5908 3.2328 H 1 noname 0.1259 34 H3 -1.6522 2.8209 2.0433 H 1 noname 0.0470 35 H4 -0.6307 2.1558 3.4849 H 1 noname 0.0470 36 H5 0.6721 3.9677 3.1995 H 1 noname 0.0246 37 H6 1.1791 3.2049 1.6733 H 1 noname 0.0246 38 H7 -0.1286 4.4125 1.6733 H 1 noname 0.0246 39 H8 -2.5426 1.7062 -2.4265 H 1 noname 0.0868 40 H9 -4.0498 2.0885 -0.0671 H 1 noname 0.0575 41 H10 -3.1172 2.0779 1.5744 H 1 noname 0.0575 42 H11 -4.4452 4.4726 0.2520 H 1 noname 0.0339 43 H12 1.6523 -5.5612 -1.5894 H 1 noname 0.2121 44 H13 3.3891 -3.2610 -2.6841 H 1 noname 0.0270 45 H14 2.8142 -4.3512 -3.9683 H 1 noname 0.0270 46 H15 2.3246 -2.6399 -3.9683 H 1 noname 0.0270 47 H16 -0.3441 -5.1982 -2.6841 H 1 noname 0.0270 48 H17 -0.2391 -3.9702 -3.9683 H 1 noname 0.0270 49 H18 0.8782 -5.3558 -3.9683 H 1 noname 0.0270 50 H19 -2.5170 4.1975 2.4455 H 1 noname 0.0431 51 H20 -2.9995 5.6470 1.3363 H 1 noname 0.0431 52 H21 -6.2492 4.0457 1.6003 H 1 noname 0.0271 53 H22 -5.5970 2.2818 1.4340 H 1 noname 0.0271 54 H23 -4.0709 6.4183 3.2542 H 1 noname 0.1222 55 H24 -6.4158 3.1115 3.7020 H 1 noname 0.0279 56 H25 -4.6788 2.3876 3.5511 H 1 noname 0.0279 57 H26 -4.0421 4.1310 4.7108 H 1 noname 0.0427 58 H27 -5.6496 5.0543 4.3536 H 1 noname 0.0427 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 4 5 1 7 5 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 11 2 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 2 21 16 19 1 22 17 20 3 23 18 21 1 24 20 22 1 25 23 21 1 26 22 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 31 1 35 6 32 1 36 6 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 19 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1