@MOLECULE DB04322 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.3845 -4.9060 5.0034 O.2 1 noname -0.2958 2 C1 6.5031 -4.0265 4.1231 C.2 1 noname 0.0122 3 N1 7.6906 -3.8205 3.5375 N.3 1 noname -0.0691 4 C2 5.4031 -3.2622 3.7515 C.2 1 noname -0.0203 5 C3 8.6002 -4.8881 3.3933 C.3 1 noname 0.1007 6 C4 5.5350 -2.2842 2.7726 C.2 1 noname -0.0193 7 C5 4.1712 -3.4759 4.3589 C.2 1 noname -0.0193 8 C6 9.8101 -4.4105 2.7302 C.2 1 noname 0.1440 9 C7 7.9598 -5.9935 2.5514 C.3 1 noname -0.0184 10 C8 4.4350 -1.5200 2.4011 C.2 1 noname -0.0501 11 C9 3.0712 -2.7117 3.9874 C.2 1 noname -0.0501 12 O2 10.9151 -4.4963 3.3084 O.2 1 noname -0.2494 13 O3 9.7355 -3.8761 1.4927 O.3 1 noname -0.2138 14 C10 8.9469 -7.1521 2.3949 C.3 1 noname 0.0355 15 C11 3.2031 -1.7337 3.0085 C.2 1 noname -0.0401 16 C12 8.3357 -8.2069 1.5915 C.2 1 noname 0.1348 17 C13 2.0477 -0.9309 2.6183 C.3 1 noname 0.0085 18 O4 8.9751 -9.2513 1.3407 O.2 1 noname -0.2559 19 O5 7.0802 -8.0542 1.1194 O.3 1 noname -0.2189 20 C14 0.8270 -1.3645 3.4324 C.3 1 noname -0.0448 21 C15 -0.3880 -0.5203 3.0221 C.3 1 noname -0.0238 22 C16 -0.1179 0.9876 3.2830 C.3 1 noname 0.0041 23 C17 -1.6402 -1.0502 3.7544 C.3 1 noname -0.0170 24 N2 -0.5265 1.4750 4.5759 N.3 1 noname -0.1451 25 C18 -1.7748 -0.5364 5.1417 C.2 1 noname 0.0316 26 C19 -1.2489 0.7389 5.4975 C.2 1 noname -0.1151 27 C20 -2.4965 -1.2529 6.1195 C.2 1 noname 0.0397 28 N3 -1.4786 1.2481 6.7507 N.3 1 noname 0.0075 29 O6 -2.9875 -2.4823 5.8551 O.3 1 noname -0.2561 30 N4 -2.6857 -0.6709 7.3405 N.2 1 noname -0.1748 31 C21 -2.2061 0.5657 7.6846 C.2 1 noname 0.0118 32 N5 -2.4363 1.0744 8.8641 N.2 1 noname -0.2286 33 H1 7.8946 -2.8858 3.2137 H 1 noname 0.1322 34 H2 8.8525 -5.2143 4.4023 H 1 noname 0.0578 35 H3 6.5010 -2.1166 2.2963 H 1 noname 0.0630 36 H4 4.0678 -4.2428 5.1266 H 1 noname 0.0630 37 H5 7.1146 -6.3754 3.1239 H 1 noname 0.0293 38 H6 7.8010 -5.5788 1.5559 H 1 noname 0.0293 39 H7 4.5384 -0.7530 1.6335 H 1 noname 0.0625 40 H8 2.1052 -2.8793 4.4637 H 1 noname 0.0625 41 H9 9.6963 -4.5807 0.8418 H 1 noname 0.2213 42 H10 9.7943 -6.7865 1.8150 H 1 noname 0.0373 43 H11 9.1079 -7.5831 3.3830 H 1 noname 0.0373 44 H12 2.2854 0.0943 2.9021 H 1 noname 0.0316 45 H13 1.8512 -1.1759 1.5745 H 1 noname 0.0316 46 H14 6.4684 -7.9799 1.8555 H 1 noname 0.2213 47 H15 0.6082 -2.3931 3.1458 H 1 noname 0.0273 48 H16 1.0424 -1.1229 4.4733 H 1 noname 0.0273 49 H17 -0.5657 -0.6223 1.9515 H 1 noname 0.0319 50 H18 0.9638 1.1220 3.2810 H 1 noname 0.0435 51 H19 -0.7379 1.5476 2.5828 H 1 noname 0.0435 52 H20 -2.5047 -0.6574 3.2193 H 1 noname 0.0321 53 H21 -1.5079 -2.1270 3.8603 H 1 noname 0.0321 54 H22 -0.2859 2.4137 4.8608 H 1 noname 0.1291 55 H23 -1.1006 2.1528 6.9932 H 1 noname 0.1383 56 H24 -3.1696 -2.9384 6.6800 H 1 noname 0.2199 57 H25 -2.5667 0.3287 9.5327 H 1 noname 0.1904 @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 2 19 16 19 1 20 17 20 1 21 21 20 1 22 21 22 1 23 21 23 1 24 22 24 1 25 23 25 1 26 24 26 1 27 25 27 1 28 25 26 2 29 26 28 1 30 27 29 1 31 27 30 2 32 28 31 1 33 30 31 1 34 31 32 2 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 17 44 1 47 17 45 1 48 19 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 28 55 1 58 29 56 1 59 32 57 1 @SUBSTRUCTURE 1 noname 1