@MOLECULE DB02540 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.8355 4.6633 -3.8273 O.2 1 noname -0.2956 2 C1 2.3121 5.5045 -4.6196 C.2 1 noname 0.0138 3 N1 3.3551 5.1787 -5.3952 N.3 1 noname -0.0690 4 C2 1.7602 6.7780 -4.6960 C.2 1 noname -0.0107 5 C3 3.5302 3.8449 -5.8174 C.3 1 noname 0.1007 6 C4 2.2901 7.7134 -5.5770 C.2 1 noname -0.0156 7 C5 0.6782 7.1159 -3.8914 C.2 1 noname -0.0156 8 C6 4.7292 3.7498 -6.6451 C.2 1 noname 0.1440 9 C7 2.3122 3.4034 -6.6313 C.3 1 noname -0.0184 10 C8 1.7382 8.9868 -5.6534 C.2 1 noname -0.0380 11 C9 0.1263 8.3893 -3.9679 C.2 1 noname -0.0380 12 O2 5.6705 3.0040 -6.2984 O.2 1 noname -0.2494 13 O3 4.8211 4.4674 -7.7849 O.3 1 noname -0.2138 14 C10 2.5023 1.9561 -7.0894 C.3 1 noname 0.0355 15 C11 0.6563 9.3248 -4.8489 C.2 1 noname -0.0322 16 C12 1.3400 1.5349 -7.8661 C.2 1 noname 0.1348 17 C13 0.0765 10.6624 -4.9291 C.3 1 noname 0.0739 18 O4 1.2897 0.3788 -8.3388 O.2 1 noname -0.2559 19 O5 0.3195 2.3940 -8.0738 O.3 1 noname -0.2189 20 C14 -1.3258 10.5621 -5.3227 C.2 1 noname 0.1389 21 C15 0.1753 11.3439 -3.5629 C.3 1 noname -0.0115 22 O6 -1.7210 11.1122 -6.3733 O.2 1 noname -0.2531 23 O7 -2.1958 9.8753 -4.5520 O.3 1 noname -0.2167 24 C16 1.5777 11.4441 -3.1693 C.2 1 noname -0.0455 25 C17 2.3204 12.5988 -3.5404 C.2 1 noname -0.0173 26 C18 2.1716 10.3736 -2.4170 C.2 1 noname -0.0411 27 C19 3.6761 12.6513 -3.1366 C.2 1 noname -0.0087 28 C20 3.5419 10.4274 -2.0092 C.2 1 noname -0.0395 29 C21 4.4601 13.7710 -3.4762 C.2 1 noname 0.0218 30 C22 4.2915 11.5860 -2.3802 C.2 1 noname -0.0073 31 O8 3.9340 14.7944 -4.1821 O.3 1 noname -0.2572 32 N2 5.7604 13.7969 -3.0759 N.2 1 noname -0.1828 33 N3 5.6038 11.6843 -2.0143 N.3 1 noname 0.0801 34 C23 6.3325 12.7807 -2.3592 C.2 1 noname 0.0340 35 N4 7.5855 12.8638 -2.0042 N.2 1 noname -0.2403 36 H1 3.9920 5.9185 -5.6545 H 1 noname 0.1322 37 H2 3.6743 3.2536 -4.9131 H 1 noname 0.0578 38 H3 3.1386 7.4484 -6.2079 H 1 noname 0.0630 39 H4 0.2626 6.3824 -3.2006 H 1 noname 0.0630 40 H5 1.4605 3.4090 -5.9512 H 1 noname 0.0293 41 H6 2.2953 4.0186 -7.5310 H 1 noname 0.0293 42 H7 2.1538 9.7204 -6.3443 H 1 noname 0.0626 43 H8 -0.7221 8.6544 -3.3370 H 1 noname 0.0626 44 H9 4.8816 3.8708 -8.5346 H 1 noname 0.2213 45 H10 3.3464 1.9371 -7.7788 H 1 noname 0.0373 46 H11 2.5116 1.3275 -6.1990 H 1 noname 0.0373 47 H12 0.6079 11.2176 -5.7021 H 1 noname 0.0462 48 H13 -0.0289 2.6873 -7.2287 H 1 noname 0.2213 49 H14 -0.1772 12.3686 -3.6799 H 1 noname 0.0327 50 H15 -0.2948 10.6859 -2.8320 H 1 noname 0.0327 51 H16 -1.9964 10.0327 -3.6262 H 1 noname 0.2213 52 H17 1.8689 13.4103 -4.1111 H 1 noname 0.0633 53 H18 1.5711 9.5038 -2.1506 H 1 noname 0.0625 54 H19 3.9967 9.6178 -1.4385 H 1 noname 0.0629 55 H20 3.5929 15.4579 -3.5779 H 1 noname 0.2199 56 H21 6.0380 10.9415 -1.4853 H 1 noname 0.0668 57 H22 7.6503 12.8681 -0.9963 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 2 19 16 19 1 20 17 20 1 21 17 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 24 25 2 26 24 26 1 27 25 27 1 28 26 28 2 29 27 29 1 30 27 30 2 31 28 30 1 32 29 31 1 33 29 32 2 34 30 33 1 35 32 34 1 36 33 34 1 37 34 35 2 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 13 44 1 47 14 45 1 48 14 46 1 49 17 47 1 50 19 48 1 51 21 49 1 52 21 50 1 53 23 51 1 54 25 52 1 55 26 53 1 56 28 54 1 57 31 55 1 58 33 56 1 59 35 57 1 @SUBSTRUCTURE 1 noname 1