@MOLECULE 174378 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.3760 -4.4641 0.1874 O.2 1 noname -0.2834 2 C1 3.0251 -3.2889 -0.0539 C.2 1 noname 0.0594 3 N1 3.9065 -2.2798 -0.3056 N.3 1 noname 0.0614 4 C2 1.6779 -2.8740 -0.0931 C.2 1 noname 0.0191 5 N2 3.5715 -1.0241 -0.5629 N.2 1 noname -0.2699 6 C3 1.2923 -1.5072 -0.3710 C.2 1 noname 0.0197 7 C4 0.6862 -3.8347 0.1394 C.2 1 noname 0.0178 8 C5 2.2921 -0.5430 -0.6156 C.2 1 noname 0.0268 9 C6 -0.0660 -1.0906 -0.4141 C.2 1 noname -0.0156 10 C7 -0.6978 -3.4559 0.0872 C.2 1 noname -0.0085 11 C8 -1.0413 -2.0891 -0.1818 C.2 1 noname -0.0086 12 C9 -1.7406 -4.4197 0.3091 C.2 1 noname 0.0304 13 N3 -3.0429 -3.9934 0.5024 N.2 1 noname -0.2021 14 C10 -1.4652 -5.8216 0.3651 C.2 1 noname -0.0082 15 C11 -4.0792 -4.8282 0.7683 C.2 1 noname 0.0516 16 C12 -2.4864 -6.7301 0.6320 C.2 1 noname -0.0132 17 N4 -5.3531 -4.3712 0.9949 N.2 1 noname -0.2299 18 C13 -3.7920 -6.2191 0.8320 C.2 1 noname -0.0098 19 C14 -6.3798 -5.2214 1.2708 C.2 1 noname 0.0954 20 C15 -4.8770 -7.0468 1.1312 C.2 1 noname 0.0568 21 N5 -6.0956 -6.5321 1.3257 N.2 1 noname -0.2365 22 N6 -7.6878 -4.8990 1.5092 N.3 1 noname -0.0528 23 N7 -4.8140 -8.3460 1.3456 N.3 1 noname -0.0852 24 C16 -8.0077 -3.8528 2.4588 C.3 1 noname 0.0380 25 C17 -8.7302 -5.7166 0.9017 C.3 1 noname 0.0299 26 C18 -5.0023 -9.2462 0.2330 C.3 1 noname 0.0365 27 C19 -4.8124 -8.6602 2.7498 C.3 1 noname 0.0284 28 C20 -9.1915 -4.2569 3.4025 C.3 1 noname 0.0625 29 C21 -8.3879 -2.5390 1.7522 C.3 1 noname -0.0468 30 C22 -9.5898 -6.3577 2.0279 C.3 1 noname 0.0600 31 C23 -5.6361 -10.5584 0.7626 C.3 1 noname 0.0625 32 C24 -3.6477 -9.5563 -0.4072 C.3 1 noname -0.0469 33 C25 -6.1800 -9.3879 2.9212 C.3 1 noname 0.0599 34 O2 -9.6099 -5.6525 3.3084 O.3 1 noname -0.3783 35 O3 -6.4708 -10.4391 1.9431 O.3 1 noname -0.3783 36 H1 4.8964 -2.4805 -0.3011 H 1 noname 0.1593 37 H2 0.9863 -4.8597 0.3571 H 1 noname 0.0638 38 H3 2.0892 0.5060 -0.8314 H 1 noname 0.0859 39 H4 -0.3458 -0.0565 -0.6154 H 1 noname 0.0629 40 H5 -2.0907 -1.7960 -0.2109 H 1 noname 0.0629 41 H6 -0.4580 -6.2048 0.2012 H 1 noname 0.0645 42 H7 -2.2726 -7.7977 0.6824 H 1 noname 0.0632 43 H8 -7.0660 -3.7494 2.9979 H 1 noname 0.0493 44 H9 -9.3641 -5.0245 0.3473 H 1 noname 0.0459 45 H10 -8.2101 -6.5184 0.3776 H 1 noname 0.0459 46 H11 -5.6485 -8.7330 -0.4791 H 1 noname 0.0492 47 H12 -4.0007 -9.3674 2.9202 H 1 noname 0.0459 48 H13 -4.8338 -7.7143 3.2910 H 1 noname 0.0459 49 H14 -8.8306 -4.1554 4.4260 H 1 noname 0.0582 50 H15 -10.0654 -3.6941 3.0744 H 1 noname 0.0582 51 H16 -8.6087 -1.7758 2.4985 H 1 noname 0.0247 52 H17 -7.5572 -2.2080 1.1290 H 1 noname 0.0247 53 H18 -9.2670 -2.7028 1.1290 H 1 noname 0.0247 54 H19 -10.6249 -6.3187 1.6885 H 1 noname 0.0580 55 H20 -9.1287 -7.3173 2.2619 H 1 noname 0.0580 56 H21 -6.3221 -10.9072 -0.0094 H 1 noname 0.0582 57 H22 -4.8122 -11.1940 1.0871 H 1 noname 0.0582 58 H23 -2.9069 -9.7258 0.3742 H 1 noname 0.0247 59 H24 -3.7342 -10.4495 -1.0259 H 1 noname 0.0247 60 H25 -3.3371 -8.7144 -1.0259 H 1 noname 0.0247 61 H26 -6.1353 -9.9155 3.8740 H 1 noname 0.0580 62 H27 -6.9546 -8.6409 2.7477 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 7 10 2 11 9 11 2 12 10 12 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 18 1 21 17 19 1 22 18 20 2 23 19 21 2 24 19 22 1 25 20 23 1 26 20 21 1 27 24 22 1 28 22 25 1 29 26 23 1 30 23 27 1 31 24 28 1 32 24 29 1 33 25 30 1 34 26 31 1 35 26 32 1 36 27 33 1 37 28 34 1 38 30 34 1 39 31 35 1 40 33 35 1 41 3 36 1 42 7 37 1 43 8 38 1 44 9 39 1 45 11 40 1 46 14 41 1 47 16 42 1 48 24 43 1 49 25 44 1 50 25 45 1 51 26 46 1 52 27 47 1 53 27 48 1 54 28 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1