@MOLECULE DB07131 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1841 0.1620 -0.0113 O.2 1 noname -0.2904 2 C1 -2.7638 -0.8196 -0.6611 C.2 1 noname 0.0474 3 N1 -1.3824 -1.0652 -1.0301 N.3 1 noname -0.0715 4 C2 -3.6218 -1.9717 -1.2052 C.3 1 noname 0.0906 5 C3 -0.5876 -0.2982 -0.0780 C.3 1 noname 0.0278 6 N2 -4.9920 -2.0670 -0.6921 N.3 1 noname -0.0618 7 C4 -4.0133 -1.7549 -2.6679 C.3 1 noname -0.0274 8 C5 0.7501 -0.1843 -0.6443 C.2 1 noname -0.0443 9 C6 -5.3512 -1.8802 0.7153 C.2 1 noname 0.0453 10 C7 -5.6083 -3.1521 -1.4783 C.3 1 noname 0.0067 11 C8 -5.1709 -2.7477 -2.8865 C.3 1 noname -0.0379 12 C9 1.6977 -1.2261 -0.4411 C.2 1 noname -0.0439 13 C10 1.0347 0.9883 -1.4325 C.2 1 noname -0.0439 14 O2 -4.7332 -2.2747 1.7277 O.2 1 noname -0.2945 15 C11 -6.6606 -1.0887 0.6570 C.3 1 noname 0.0217 16 C12 2.9917 -1.1110 -1.0547 C.2 1 noname -0.0343 17 C13 2.3179 1.1013 -2.0418 C.2 1 noname -0.0343 18 C14 -7.1182 -0.6561 2.0494 C.3 1 noname -0.0421 19 C15 3.2715 0.0485 -1.8428 C.2 1 noname -0.0251 20 C16 -8.6663 -0.6275 2.1888 C.3 1 noname -0.0409 21 C17 4.4940 0.1579 -2.4287 C.2 1 noname -0.0768 22 C18 -9.0571 0.3031 3.3991 C.3 1 noname -0.0504 23 C19 -9.2950 -2.0763 2.1672 C.3 1 noname -0.0504 24 N3 4.7720 1.1808 -3.1372 N.2 1 noname -0.2746 25 N4 5.3858 -0.7876 -2.2650 N.3 1 noname -0.1374 26 C20 -10.2370 -0.1577 4.3026 C.3 1 noname -0.0530 27 C21 -9.5665 -2.6767 3.5717 C.3 1 noname -0.0530 28 C22 -10.3593 -1.7023 4.4993 C.3 1 noname -0.0533 29 H1 -1.0467 -1.6446 -1.7861 H 1 noname 0.1314 30 H2 -3.0112 -2.8322 -0.9315 H 1 noname 0.0568 31 H3 -1.0095 0.7060 -0.0363 H 1 noname 0.0483 32 H4 -0.5059 -0.8932 0.8316 H 1 noname 0.0483 33 H5 -4.4114 -0.7445 -2.7615 H 1 noname 0.0288 34 H6 -3.1749 -2.0701 -3.2891 H 1 noname 0.0288 35 H7 -5.1211 -4.0885 -1.2066 H 1 noname 0.0436 36 H8 -6.6913 -3.0579 -1.3983 H 1 noname 0.0436 37 H9 -5.9963 -2.2036 -3.3456 H 1 noname 0.0280 38 H10 -4.7644 -3.6339 -3.3738 H 1 noname 0.0280 39 H11 1.4387 -2.0910 0.1697 H 1 noname 0.0626 40 H12 0.2928 1.7756 -1.5655 H 1 noname 0.0626 41 H13 -6.4414 -0.1725 0.1088 H 1 noname 0.0361 42 H14 -7.4195 -1.7775 0.2860 H 1 noname 0.0361 43 H15 3.7457 -1.8874 -0.9250 H 1 noname 0.0630 44 H16 2.5644 1.9738 -2.6468 H 1 noname 0.0630 45 H17 -6.7617 -1.4280 2.7316 H 1 noname 0.0274 46 H18 -6.7793 0.3733 2.1662 H 1 noname 0.0274 47 H19 -9.1111 -0.1676 1.3063 H 1 noname 0.0303 48 H20 -8.1870 0.3029 4.0556 H 1 noname 0.0269 49 H21 -9.3991 1.2345 2.9478 H 1 noname 0.0269 50 H22 -10.2756 -1.9728 1.7025 H 1 noname 0.0269 51 H23 -8.5438 -2.7245 1.7159 H 1 noname 0.0269 52 H24 4.9842 1.9616 -2.5327 H 1 noname 0.1888 53 H25 5.0933 -1.7522 -2.2019 H 1 noname 0.1257 54 H26 6.3659 -0.5519 -2.2019 H 1 noname 0.1257 55 H27 -10.0219 0.2479 5.2911 H 1 noname 0.0266 56 H28 -11.1420 0.1435 3.7750 H 1 noname 0.0266 57 H29 -10.2149 -3.5378 3.4097 H 1 noname 0.0266 58 H30 -8.5889 -2.8102 4.0350 H 1 noname 0.0266 59 H31 -9.9522 -1.8827 5.4942 H 1 noname 0.0266 60 H32 -11.4067 -1.9208 4.2912 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 28 1 30 27 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 20 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 @SUBSTRUCTURE 1 noname 1