@MOLECULE DB03503 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1643 -0.6976 -2.2496 O.2 1 noname -0.2460 2 C1 -1.9813 0.3572 -1.6043 C.2 1 noname 0.1192 3 O2 -3.0368 1.1105 -1.2288 O.3 1 noname -0.2093 4 C2 -0.7189 0.7459 -1.2804 C.2 1 noname 0.0642 5 O3 0.2901 0.3945 -2.1194 O.3 1 noname -0.2414 6 C3 -0.5476 1.4565 -0.1460 C.2 1 noname 0.0334 7 C4 1.6181 0.3484 -1.5223 C.3 1 noname 0.1552 8 C5 0.7875 1.8958 0.2764 C.3 1 noname 0.0537 9 C6 2.6166 0.1590 -2.5705 C.2 1 noname 0.0567 10 C7 1.9683 1.6136 -0.6975 C.3 1 noname 0.0687 11 N1 0.7533 3.2707 0.5876 N.3 1 noname -0.1191 12 O4 3.3611 -0.8449 -2.5504 O.2 1 noname -0.2847 13 N2 2.7350 1.0614 -3.5540 N.3 1 noname -0.0622 14 N3 3.1442 1.3802 0.0447 N.3 1 noname -0.0757 15 C8 -0.1019 3.4776 1.5581 C.2 1 noname -0.1435 16 C9 3.6994 0.8785 -4.5662 C.3 1 noname 0.0053 17 C10 1.8952 2.1938 -3.5766 C.3 1 noname -0.0057 18 C11 4.2226 2.1517 -0.1485 C.2 1 noname 0.0379 19 N4 -0.2917 4.6586 1.9996 N.2 1 noname -0.2741 20 N5 -0.7622 2.4711 2.0750 N.3 1 noname -0.1340 21 C12 3.0843 0.0818 -5.7186 C.3 1 noname -0.0428 22 O5 5.2651 1.9447 0.5095 O.2 1 noname -0.2975 23 C13 4.1800 3.2339 -1.1275 C.3 1 noname 0.0095 24 C14 4.1307 -0.1167 -6.8170 C.3 1 noname -0.0641 25 H1 -3.0821 1.1429 -0.2704 H 1 noname 0.2217 26 H2 -1.4596 1.6689 0.4119 H 1 noname 0.0622 27 H3 1.6018 -0.5314 -0.8790 H 1 noname 0.0724 28 H4 0.9480 1.3399 1.2002 H 1 noname 0.0532 29 H5 2.2181 2.4694 -1.3246 H 1 noname 0.0521 30 H6 1.2806 4.0208 0.1640 H 1 noname 0.1313 31 H7 3.2157 0.6427 0.7312 H 1 noname 0.1314 32 H8 3.9292 1.8799 -4.9301 H 1 noname 0.0435 33 H9 4.4821 0.2705 -4.1126 H 1 noname 0.0435 34 H10 1.6690 2.4988 -2.5549 H 1 noname 0.0399 35 H11 2.3986 3.0091 -4.0962 H 1 noname 0.0399 36 H12 0.9689 1.9488 -4.0962 H 1 noname 0.0399 37 H13 -0.2895 4.6448 3.0095 H 1 noname 0.1898 38 H14 -1.7481 2.5629 2.2742 H 1 noname 0.1267 39 H15 -0.2853 1.6033 2.2742 H 1 noname 0.1267 40 H16 2.8482 -0.9074 -5.3265 H 1 noname 0.0277 41 H17 2.2953 0.7020 -6.1440 H 1 noname 0.0277 42 H18 4.1424 4.1918 -0.6087 H 1 noname 0.0324 43 H19 5.0723 3.1940 -1.7523 H 1 noname 0.0324 44 H20 3.2937 3.1240 -1.7523 H 1 noname 0.0324 45 H21 4.2873 -1.1828 -6.9814 H 1 noname 0.0231 46 H22 3.7808 0.3457 -7.7400 H 1 noname 0.0231 47 H23 5.0696 0.3457 -6.5123 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 10 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 18 22 2 23 18 23 1 24 21 24 1 25 3 25 1 26 6 26 1 27 7 27 1 28 8 28 1 29 10 29 1 30 11 30 1 31 14 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 19 37 1 38 20 38 1 39 20 39 1 40 21 40 1 41 21 41 1 42 23 42 1 43 23 43 1 44 23 44 1 45 24 45 1 46 24 46 1 47 24 47 1 @SUBSTRUCTURE 1 noname 1