@MOLECULE DB07258 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8133 -1.0510 -0.9678 O.3 1 noname -0.2741 2 C1 -0.0684 0.0370 -0.6265 C.2 1 noname 0.0007 3 C2 -0.6365 -2.0512 0.0372 C.3 1 noname 0.0661 4 C3 1.3006 0.1128 -1.0578 C.2 1 noname -0.0265 5 C4 -0.7284 1.0676 0.1235 C.2 1 noname -0.0265 6 C5 -1.5386 -3.2547 -0.2433 C.3 1 noname 0.0223 7 C6 2.0553 1.2541 -0.6785 C.2 1 noname -0.0381 8 C7 0.0290 2.1930 0.4981 C.2 1 noname -0.0381 9 N1 -1.3547 -4.2813 0.7714 N.3 1 noname -0.3009 10 C8 1.4047 2.2678 0.0912 C.2 1 noname -0.0516 11 C9 -2.1395 -5.4372 0.4033 C.3 1 noname -0.0016 12 C10 -1.9137 -3.9748 2.0998 C.3 1 noname -0.0016 13 C11 2.1718 3.4993 0.3965 C.3 1 noname 0.1043 14 C12 -2.0216 -6.2966 1.6493 C.3 1 noname -0.0392 15 C13 -1.9769 -5.3139 2.8171 C.3 1 noname -0.0392 16 O2 1.8401 4.0602 1.6735 O.3 1 noname -0.3835 17 C14 2.0445 4.5208 -0.6651 C.2 1 noname -0.0203 18 C15 3.2414 4.9207 -1.3445 C.2 1 noname -0.0128 19 C16 0.7461 5.0581 -0.9829 C.2 1 noname -0.0128 20 C17 3.1109 5.8868 -2.3838 C.2 1 noname 0.0009 21 C18 0.6598 6.0062 -2.0297 C.2 1 noname 0.0009 22 N2 1.8400 6.3564 -2.6563 N.2 1 noname -0.2534 23 H1 0.3978 -2.3804 -0.0621 H 1 noname 0.0585 24 H2 -0.9751 -1.5908 0.9653 H 1 noname 0.0585 25 H3 1.7551 -0.6756 -1.6576 H 1 noname 0.0650 26 H4 -1.7799 0.9972 0.4021 H 1 noname 0.0650 27 H5 -2.5706 -2.9200 -0.1388 H 1 noname 0.0454 28 H6 -1.2030 -3.7028 -1.1786 H 1 noname 0.0454 29 H7 3.1016 1.3490 -0.9691 H 1 noname 0.0627 30 H8 -0.4364 2.9838 1.0863 H 1 noname 0.0627 31 H9 -3.1740 -5.1129 0.2899 H 1 noname 0.0430 32 H10 -1.6305 -5.9341 -0.4226 H 1 noname 0.0430 33 H11 -1.1901 -3.3449 2.6172 H 1 noname 0.0430 34 H12 -2.9334 -3.6213 1.9475 H 1 noname 0.0430 35 H13 3.2171 3.2001 0.4732 H 1 noname 0.0704 36 H14 -2.9411 -6.8753 1.7375 H 1 noname 0.0280 37 H15 -1.0589 -6.8061 1.6071 H 1 noname 0.0280 38 H16 -1.0392 -5.4591 3.3535 H 1 noname 0.0280 39 H17 -2.9251 -5.3711 3.3517 H 1 noname 0.0280 40 H18 1.6771 3.3524 2.3013 H 1 noname 0.2114 41 H19 4.2142 4.5057 -1.0807 H 1 noname 0.0642 42 H20 -0.1509 4.7542 -0.4434 H 1 noname 0.0642 43 H21 3.9616 6.2572 -2.9558 H 1 noname 0.0839 44 H22 -0.2843 6.4519 -2.3429 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 15 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 3 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1