@MOLECULE DB07563 65 69 1 SMALL USER_CHARGES @ATOM 1 N1 -4.3714 1.0398 10.4358 N.2 1 noname -0.2107 2 C1 -3.2833 1.7880 10.7779 C.2 1 noname 0.0626 3 C2 -4.4809 0.5426 9.1654 C.2 1 noname 0.0733 4 N2 -2.3237 2.0122 9.8234 N.2 1 noname -0.2435 5 C3 -3.1436 2.3356 12.1240 C.3 1 noname 0.0536 6 N3 -5.4745 -0.1947 8.6219 N.3 1 noname -0.0186 7 C4 -3.5169 0.7744 8.1840 C.2 1 noname 0.0136 8 C5 -2.3836 1.5373 8.5364 C.2 1 noname 0.0216 9 N4 -3.1255 1.2429 13.0952 N.3 1 noname -0.3239 10 C6 -5.1576 -0.3883 7.3148 C.2 1 noname -0.0946 11 C7 -6.6777 -0.6432 9.2733 C.3 1 noname -0.0435 12 C8 -3.9240 0.1984 6.9948 C.2 1 noname -0.0207 13 C9 -5.9619 -1.1565 6.3195 C.3 1 noname 0.0345 14 C10 -7.8171 0.3930 8.9943 C.3 1 noname -0.0341 15 C11 -6.5108 -1.0557 10.7810 C.3 1 noname -0.0341 16 C12 -5.7036 -2.5966 6.4446 C.2 1 noname -0.0836 17 C13 -9.1477 0.0111 9.6960 C.3 1 noname -0.0515 18 C14 -7.8560 -1.3495 11.5005 C.3 1 noname -0.0515 19 C15 -6.6864 -3.5640 6.8841 C.2 1 noname -0.0598 20 C16 -4.3737 -2.9245 6.0924 C.2 1 noname -0.0598 21 C17 -8.9353 -0.2608 11.2163 C.3 1 noname -0.0531 22 C18 -6.2514 -4.9218 6.9857 C.2 1 noname -0.0668 23 C19 -3.9557 -4.2351 6.2005 C.2 1 noname -0.0668 24 C20 -4.8894 -5.2394 6.6481 C.2 1 noname -0.0353 25 N5 -4.3451 -6.5066 6.6431 N.3 1 noname -0.1343 26 C21 -4.9658 -7.5203 5.7927 C.3 1 noname 0.0159 27 C22 -3.1017 -6.7917 7.3712 C.3 1 noname 0.0159 28 C23 -3.9567 -8.5895 5.2756 C.3 1 noname 0.0112 29 C24 -2.0468 -7.2082 6.2976 C.3 1 noname 0.0112 30 N6 -2.5183 -8.1484 5.2201 N.3 1 noname -0.3037 31 C25 -1.6493 -9.3235 5.1842 C.3 1 noname -0.0132 32 H1 -2.1649 2.8133 12.1689 H 1 noname 0.0509 33 H2 -4.0438 2.9177 12.3214 H 1 noname 0.0509 34 H3 -1.5779 1.7536 7.8349 H 1 noname 0.0847 35 H4 -3.9939 0.8510 13.4307 H 1 noname 0.1188 36 H5 -2.2447 0.8800 13.4307 H 1 noname 0.1188 37 H6 -6.8804 -1.5861 8.7655 H 1 noname 0.0509 38 H7 -3.4005 0.2052 6.0388 H 1 noname 0.0647 39 H8 -7.0099 -1.0111 6.5816 H 1 noname 0.0379 40 H9 -5.6018 -0.8670 5.3323 H 1 noname 0.0379 41 H10 -7.4963 1.3305 9.4483 H 1 noname 0.0285 42 H11 -8.0179 0.3464 7.9239 H 1 noname 0.0285 43 H12 -5.9671 -2.0004 10.7773 H 1 noname 0.0285 44 H13 -6.0904 -0.1868 11.2872 H 1 noname 0.0285 45 H14 -9.7917 0.8878 9.6269 H 1 noname 0.0267 46 H15 -9.4647 -0.9341 9.2554 H 1 noname 0.0267 47 H16 -8.2351 -2.2742 11.0653 H 1 noname 0.0267 48 H17 -7.6446 -1.2964 12.5685 H 1 noname 0.0267 49 H18 -7.7106 -3.2821 7.1283 H 1 noname 0.0626 50 H19 -3.6724 -2.1688 5.7384 H 1 noname 0.0626 51 H20 -8.5439 0.6663 11.6350 H 1 noname 0.0266 52 H21 -9.8772 -0.6692 11.5824 H 1 noname 0.0266 53 H22 -6.9431 -5.6979 7.3133 H 1 noname 0.0639 54 H23 -2.9232 -4.4691 5.9412 H 1 noname 0.0639 55 H24 -5.6731 -8.0337 6.4441 H 1 noname 0.0448 56 H25 -5.3259 -6.9704 4.9232 H 1 noname 0.0448 57 H26 -2.7837 -5.8501 7.8186 H 1 noname 0.0448 58 H27 -3.3066 -7.6546 8.0050 H 1 noname 0.0448 59 H28 -3.9717 -9.3989 6.0054 H 1 noname 0.0443 60 H29 -4.2278 -8.7858 4.2382 H 1 noname 0.0443 61 H30 -1.7829 -6.2942 5.7658 H 1 noname 0.0443 62 H31 -1.2798 -7.7686 6.8322 H 1 noname 0.0443 63 H32 -1.4183 -9.6358 6.2026 H 1 noname 0.0394 64 H33 -2.1564 -10.1345 4.6615 H 1 noname 0.0394 65 H34 -0.7253 -9.0761 4.6615 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 10 13 1 14 10 12 2 15 11 14 1 16 11 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 30 1 35 30 31 1 36 5 32 1 37 5 33 1 38 8 34 1 39 9 35 1 40 9 36 1 41 11 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 23 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 31 63 1 68 31 64 1 69 31 65 1 @SUBSTRUCTURE 1 noname 1