@MOLECULE DB03038 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 8.1192 -4.9689 -0.5292 O.2 1 noname -0.2958 2 C1 7.6501 -4.4070 0.4841 C.2 1 noname 0.0123 3 N1 7.6438 -4.9894 1.8236 N.3 1 noname -0.0691 4 C2 7.0448 -3.1004 0.4842 C.2 1 noname -0.0198 5 C3 8.3221 -6.2620 1.9366 C.3 1 noname 0.1006 6 C4 6.5027 -2.8543 -0.7945 C.2 1 noname -0.0192 7 C5 6.9796 -2.2115 1.6150 C.2 1 noname -0.0192 8 C6 8.0740 -6.6907 3.3952 C.2 1 noname 0.1440 9 C7 9.8208 -6.1380 1.6118 C.3 1 noname -0.0205 10 C8 5.8422 -1.6310 -0.9603 C.2 1 noname -0.0496 11 C9 6.2929 -0.9743 1.4335 C.2 1 noname -0.0496 12 O2 7.4727 -7.7592 3.6390 O.2 1 noname -0.2494 13 O3 8.5060 -5.9125 4.4103 O.3 1 noname -0.2138 14 C10 10.5173 -7.4748 1.3829 C.3 1 noname 0.0131 15 C11 5.7416 -0.7112 0.1448 C.2 1 noname -0.0399 16 C12 11.9554 -7.2889 1.5586 C.2 1 noname 0.1284 17 C13 5.0550 0.5806 0.0187 C.3 1 noname 0.0126 18 N2 12.7592 -8.3508 1.4491 N.2 1 noname -0.1119 19 N3 12.6587 -6.1653 1.8366 N.2 1 noname -0.2057 20 C14 4.5066 0.9238 -1.3895 C.3 1 noname 0.0191 21 N4 13.9091 -7.8689 1.7642 N.2 1 noname -0.1758 22 N5 13.8582 -6.5900 1.9979 N.3 1 noname 0.0747 23 C15 3.8156 2.1687 -1.4830 C.2 1 noname -0.0224 24 C16 2.4551 2.3390 -1.2945 C.2 1 noname 0.0002 25 C17 4.4225 3.3598 -1.8544 C.2 1 noname -0.1253 26 C18 1.3558 1.5053 -0.9815 C.2 1 noname 0.0284 27 C19 2.2691 3.6980 -1.5152 C.2 1 noname -0.0594 28 N6 3.4390 4.2799 -1.8423 N.3 1 noname -0.0595 29 O4 1.4972 0.1804 -0.7644 O.3 1 noname -0.2561 30 N7 0.1374 2.1305 -0.9132 N.2 1 noname -0.1800 31 N8 1.0354 4.2647 -1.4189 N.3 1 noname 0.0808 32 C20 -0.0446 3.4774 -1.1196 C.2 1 noname 0.0386 33 N9 -1.2365 4.0014 -1.0312 N.2 1 noname -0.2391 34 H1 7.2020 -4.5441 2.6152 H 1 noname 0.1322 35 H2 7.9114 -6.9566 1.2038 H 1 noname 0.0578 36 H3 6.5896 -3.5711 -1.6110 H 1 noname 0.0630 37 H4 7.4333 -2.4658 2.5729 H 1 noname 0.0630 38 H5 9.8790 -5.6095 0.6603 H 1 noname 0.0292 39 H6 10.2864 -5.7125 2.5009 H 1 noname 0.0292 40 H7 5.4129 -1.3983 -1.9348 H 1 noname 0.0625 41 H8 6.1932 -0.2573 2.2484 H 1 noname 0.0625 42 H9 8.8126 -6.4677 5.1310 H 1 noname 0.2213 43 H10 10.1992 -8.1534 2.1744 H 1 noname 0.0350 44 H11 10.3712 -7.7493 0.3382 H 1 noname 0.0350 45 H12 4.1883 0.4891 0.6734 H 1 noname 0.0319 46 H13 5.8276 1.3178 0.2371 H 1 noname 0.0319 47 H14 5.3664 1.0513 -2.0472 H 1 noname 0.0320 48 H15 3.7439 0.1823 -1.6271 H 1 noname 0.0320 49 H16 14.6394 -6.0089 2.2666 H 1 noname 0.2007 50 H17 5.4679 3.5379 -2.1064 H 1 noname 0.0792 51 H18 3.5609 5.2612 -2.0482 H 1 noname 0.1522 52 H19 1.5152 0.0111 0.1804 H 1 noname 0.2199 53 H20 0.9227 5.2573 -1.5678 H 1 noname 0.0682 54 H21 -1.4849 4.1106 -0.0583 H 1 noname 0.1893 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 1 21 18 21 2 22 19 22 1 23 20 23 1 24 21 22 1 25 23 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 26 29 1 31 26 30 2 32 27 31 1 33 27 28 1 34 30 32 1 35 31 32 1 36 32 33 2 37 3 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 20 48 1 52 22 49 1 53 25 50 1 54 28 51 1 55 29 52 1 56 31 53 1 57 33 54 1 @SUBSTRUCTURE 1 noname 1