@MOLECULE 50092779 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.0050 2.1932 2.2594 O.2 1 noname -0.2676 2 C1 1.5702 1.4118 1.3860 C.2 1 noname 0.1488 3 N1 0.4337 0.5614 1.5995 N.3 1 noname -0.0928 4 C2 2.2179 1.2792 -0.0288 C.3 1 noname 0.0760 5 C3 -0.2508 -0.0590 0.6092 C.2 1 noname 0.0579 6 C4 0.0020 0.3588 2.9264 C.3 1 noname 0.0360 7 N2 1.3807 0.6162 -0.9988 N.3 1 noname -0.0862 8 N3 -1.4141 -0.6957 0.8330 N.2 1 noname -0.2078 9 C5 0.2046 0.0105 -0.7273 C.2 1 noname 0.0754 10 C6 0.7207 -0.8560 3.5167 C.3 1 noname 0.0600 11 C7 -2.1913 -1.2155 -0.1646 C.2 1 noname 0.0187 12 N4 -0.5577 -0.4947 -1.7389 N.2 1 noname -0.2382 13 O2 0.2859 -1.0600 4.8530 O.3 1 noname -0.3831 14 C8 -3.4308 -1.8468 0.1665 C.2 1 noname 0.0065 15 C9 -1.7495 -1.0882 -1.5216 C.2 1 noname 0.0314 16 C10 0.9530 -2.1875 5.4009 C.3 1 noname 0.0356 17 C11 -4.1610 -1.4345 1.3212 C.2 1 noname 0.0259 18 C12 -3.9758 -2.9153 -0.6412 C.2 1 noname -0.0113 19 N5 -5.3404 -2.0739 1.5877 N.2 1 noname -0.2322 20 C13 -5.1945 -3.5584 -0.3626 C.2 1 noname -0.0041 21 C14 -5.8606 -3.0865 0.8027 C.2 1 noname 0.0243 22 C15 -7.1344 -3.6909 1.1819 C.3 1 noname 0.1010 23 O3 -8.1458 -2.6943 1.1951 O.3 1 noname -0.3840 24 C16 -7.0103 -4.3100 2.5755 C.3 1 noname -0.0306 25 C17 -7.5036 -4.7788 0.1715 C.3 1 noname -0.0306 26 H1 2.3406 2.2873 -0.4247 H 1 noname 0.0529 27 H2 3.0832 0.6239 0.0712 H 1 noname 0.0529 28 H3 0.3258 1.2442 3.4735 H 1 noname 0.0464 29 H4 -1.0594 0.1224 2.8515 H 1 noname 0.0464 30 H5 1.6464 0.5713 -1.9722 H 1 noname 0.1303 31 H6 0.3968 -1.7399 2.9674 H 1 noname 0.0580 32 H7 1.7820 -0.6180 3.5894 H 1 noname 0.0580 33 H8 -2.3165 -1.4407 -2.3833 H 1 noname 0.0863 34 H9 0.9218 -2.1347 6.4892 H 1 noname 0.0529 35 H10 0.4587 -3.0998 5.0671 H 1 noname 0.0529 36 H11 1.9906 -2.1934 5.0671 H 1 noname 0.0529 37 H12 -3.8230 -0.6428 1.9899 H 1 noname 0.0846 38 H13 -3.4308 -3.2595 -1.5201 H 1 noname 0.0630 39 H14 -5.5888 -4.3538 -0.9950 H 1 noname 0.0643 40 H15 -8.3678 -2.4756 2.1031 H 1 noname 0.2113 41 H16 -7.0178 -5.3968 2.4922 H 1 noname 0.0263 42 H17 -6.0760 -3.9872 3.0346 H 1 noname 0.0263 43 H18 -7.8489 -3.9872 3.1925 H 1 noname 0.0263 44 H19 -7.8093 -5.6799 0.7032 H 1 noname 0.0263 45 H20 -8.3250 -4.4299 -0.4543 H 1 noname 0.0263 46 H21 -6.6394 -5.0019 -0.4543 H 1 noname 0.0263 @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 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 22 24 1 27 22 25 1 28 4 26 1 29 4 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 10 31 1 34 10 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1