@MOLECULE 174530 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 5.7822 6.6063 -0.4856 O.2 1 noname -0.2977 2 C1 5.9406 5.3702 -0.3892 C.2 1 noname 0.0369 3 N1 5.2733 4.6800 0.5456 N.3 1 noname -0.0783 4 C2 6.8528 4.6782 -1.2952 C.3 1 noname 0.0095 5 C3 5.4519 3.2856 0.6543 C.3 1 noname 0.0278 6 C4 4.6213 2.7717 1.7394 C.2 1 noname -0.0397 7 C5 3.2863 2.3345 1.4974 C.2 1 noname -0.0251 8 C6 5.1233 2.6921 3.0766 C.2 1 noname -0.0427 9 C7 2.4716 1.8269 2.5774 C.2 1 noname -0.0272 10 C8 4.3577 2.1906 4.1752 C.2 1 noname -0.0505 11 C9 1.1265 1.4464 2.2840 C.2 1 noname 0.0303 12 C10 3.0280 1.7526 3.9132 C.2 1 noname -0.0332 13 N2 0.7901 1.0021 1.0191 N.2 1 noname -0.2030 14 C11 0.0862 1.5724 3.2638 C.2 1 noname -0.0090 15 C12 -0.4727 0.6820 0.6305 C.2 1 noname 0.0515 16 C13 -1.2208 1.2321 2.9236 C.2 1 noname -0.0133 17 N3 -0.7718 0.3181 -0.6552 N.2 1 noname -0.2299 18 C14 -1.4994 0.7799 1.6074 C.2 1 noname -0.0105 19 C15 -2.0496 0.0098 -1.0457 C.2 1 noname 0.0954 20 C16 -2.7894 0.4420 1.1691 C.2 1 noname 0.0567 21 N4 -3.0045 0.0747 -0.1018 N.2 1 noname -0.2366 22 N5 -2.5003 -0.3268 -2.2956 N.3 1 noname -0.0528 23 N6 -3.8859 0.5696 1.8837 N.3 1 noname -0.0852 24 C17 -2.0549 0.4398 -3.4459 C.3 1 noname 0.0380 25 C18 -3.5598 -1.3277 -2.4279 C.3 1 noname 0.0299 26 C19 -4.3503 -0.5115 2.6987 C.3 1 noname 0.0365 27 C20 -4.6349 1.7485 1.6018 C.3 1 noname 0.0284 28 C21 -3.2393 0.8369 -4.3872 C.3 1 noname 0.0625 29 C22 -1.0279 -0.3265 -4.2953 C.3 1 noname -0.0468 30 C23 -4.8006 -0.7143 -3.1431 C.3 1 noname 0.0600 31 C24 -5.9200 -0.5707 2.7473 C.3 1 noname 0.0625 32 C25 -3.8017 -0.3523 4.1180 C.3 1 noname -0.0469 33 C26 -6.0073 1.2824 1.0085 C.3 1 noname 0.0599 34 O2 -4.5678 0.5411 -3.8563 O.3 1 noname -0.3783 35 O3 -6.6204 0.1024 1.6433 O.3 1 noname -0.3783 36 H1 4.6524 5.1969 1.1518 H 1 noname 0.1313 37 H2 7.5879 4.1206 -0.7148 H 1 noname 0.0324 38 H3 6.2879 3.9897 -1.9236 H 1 noname 0.0324 39 H4 7.3636 5.4078 -1.9236 H 1 noname 0.0324 40 H5 5.0751 2.8579 -0.2747 H 1 noname 0.0483 41 H6 6.4925 3.1343 0.9413 H 1 noname 0.0483 42 H7 2.8875 2.3884 0.4844 H 1 noname 0.0633 43 H8 6.1414 3.0310 3.2682 H 1 noname 0.0626 44 H9 4.7747 2.1437 5.1812 H 1 noname 0.0622 45 H10 2.4340 1.3591 4.7381 H 1 noname 0.0629 46 H11 0.2903 1.9290 4.2733 H 1 noname 0.0645 47 H12 -2.0090 1.3180 3.6716 H 1 noname 0.0632 48 H13 -1.5976 1.3017 -2.9599 H 1 noname 0.0493 49 H14 -3.1504 -2.0997 -3.0796 H 1 noname 0.0459 50 H15 -3.8546 -1.5754 -1.4082 H 1 noname 0.0459 51 H16 -3.9345 -1.3932 2.2110 H 1 noname 0.0492 52 H17 -4.8119 2.2250 2.5661 H 1 noname 0.0459 53 H18 -4.0775 2.2757 0.8275 H 1 noname 0.0459 54 H19 -3.2220 1.9229 -4.4791 H 1 noname 0.0582 55 H20 -3.1605 0.2133 -5.2777 H 1 noname 0.0582 56 H21 -0.3301 -0.8472 -3.6395 H 1 noname 0.0247 57 H22 -1.5449 -1.0512 -4.9244 H 1 noname 0.0247 58 H23 -0.4805 0.3754 -4.9244 H 1 noname 0.0247 59 H24 -5.0884 -1.4157 -3.9262 H 1 noname 0.0580 60 H25 -5.5120 -0.4482 -2.3613 H 1 noname 0.0580 61 H26 -6.1978 -1.6189 2.6372 H 1 noname 0.0582 62 H27 -6.2275 -0.0156 3.6335 H 1 noname 0.0582 63 H28 -3.6328 -1.3366 4.5548 H 1 noname 0.0247 64 H29 -2.8605 0.1965 4.0844 H 1 noname 0.0247 65 H30 -4.5208 0.1965 4.7261 H 1 noname 0.0247 66 H31 -6.7179 2.0863 1.2004 H 1 noname 0.0580 67 H32 -5.8106 0.9615 -0.0145 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 3 36 1 41 4 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 8 43 1 48 10 44 1 49 12 45 1 50 14 46 1 51 16 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 @SUBSTRUCTURE 1 noname 1