@MOLECULE 127429 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.4059 -2.6801 1.9246 O.2 1 noname -0.2509 2 C1 1.4412 -1.4362 2.0430 C.2 1 noname 0.1315 3 N1 1.7207 -0.5770 1.0243 N.3 1 noname -0.0966 4 N2 1.2074 -0.7770 3.1949 N.3 1 noname -0.1028 5 C2 1.6527 0.6675 1.5532 C.2 1 noname 0.0662 6 C3 2.0243 -0.8896 -0.3580 C.3 1 noname 0.0280 7 C4 1.3594 0.5203 2.9151 C.2 1 noname 0.0538 8 C5 0.8708 -1.3419 4.4422 C.3 1 noname 0.0008 9 C6 1.8189 1.9549 1.0008 C.2 1 noname 0.0553 10 C7 3.5658 -0.8209 -0.6656 C.3 1 noname -0.0129 11 C8 1.1933 -2.0610 -0.9890 C.3 1 noname -0.0129 12 C9 1.2720 1.6290 3.7750 C.2 1 noname 0.0381 13 N3 2.0086 2.2195 -0.3121 N.2 1 noname -0.2122 14 C10 1.7401 3.0673 1.8910 C.2 1 noname 0.0314 15 C11 4.0543 -1.9453 -1.6211 C.3 1 noname 0.0482 16 C12 2.0382 -3.3578 -0.9593 C.3 1 noname 0.0482 17 N4 1.4838 2.8530 3.2136 N.2 1 noname -0.2292 18 C13 2.1023 3.4867 -0.8273 C.2 1 noname 0.0276 19 C14 1.8915 4.3961 1.4196 C.2 1 noname 0.0061 20 O2 3.4141 -3.2514 -1.4497 O.3 1 noname -0.3811 21 C15 2.0527 3.4952 -2.2322 C.2 1 noname 0.0215 22 C16 2.0755 4.6265 0.0353 C.2 1 noname 0.0024 23 C17 2.8005 2.6659 -3.0706 C.2 1 noname 0.0345 24 C18 1.0892 4.1427 -3.0096 C.2 1 noname -0.0506 25 N5 2.1663 2.7207 -4.2680 N.2 1 noname -0.2916 26 N6 1.1776 3.5694 -4.2324 N.3 1 noname -0.0118 27 C19 0.3205 3.8508 -5.3161 C.3 1 noname -0.0358 28 H1 1.5778 -0.0227 -0.8450 H 1 noname 0.0478 29 H2 0.8913 -2.4291 4.3660 H 1 noname 0.0404 30 H3 1.5896 -1.0167 5.1942 H 1 noname 0.0404 31 H4 -0.1289 -1.0167 4.7304 H 1 noname 0.0404 32 H5 3.7268 0.1136 -1.2030 H 1 noname 0.0306 33 H6 4.0729 -0.9986 0.2828 H 1 noname 0.0306 34 H7 0.3364 -2.2323 -0.3375 H 1 noname 0.0306 35 H8 1.0386 -1.8138 -2.0393 H 1 noname 0.0306 36 H9 1.0483 1.5429 4.8383 H 1 noname 0.0857 37 H10 3.7737 -1.6404 -2.6292 H 1 noname 0.0566 38 H11 5.1012 -2.1269 -1.3781 H 1 noname 0.0566 39 H12 2.1502 -3.6277 0.0908 H 1 noname 0.0566 40 H13 1.5616 -4.0511 -1.6524 H 1 noname 0.0566 41 H14 1.8666 5.2341 2.1162 H 1 noname 0.0646 42 H15 2.1916 5.6394 -0.3504 H 1 noname 0.0646 43 H16 3.6974 2.0920 -2.8376 H 1 noname 0.0863 44 H17 0.4033 4.9386 -2.7193 H 1 noname 0.0816 45 H18 -0.0276 2.9163 -5.7561 H 1 noname 0.0453 46 H19 -0.5348 4.4268 -4.9627 H 1 noname 0.0453 47 H20 0.8612 4.4268 -6.0670 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 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 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 1 27 21 24 2 28 23 25 2 29 24 26 1 30 25 26 1 31 26 27 1 32 6 28 1 33 8 29 1 34 8 30 1 35 8 31 1 36 10 32 1 37 10 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 19 41 1 46 22 42 1 47 23 43 1 48 24 44 1 49 27 45 1 50 27 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1