@MOLECULE DB03251 52 54 1 SMALL USER_CHARGES @ATOM 1 S1 1.7486 -0.0586 -0.2822 S.3 1 noname -0.1333 2 C1 2.0613 1.6757 -0.1089 C.2 1 noname 0.1128 3 C2 0.0633 0.0794 0.1592 C.2 1 noname 0.0578 4 N1 0.8980 2.2766 0.2471 N.2 1 noname -0.1780 5 C3 3.3511 2.3068 -0.3551 C.2 1 noname 0.1627 6 C4 -0.1770 1.4679 0.3932 C.2 1 noname 0.0378 7 C5 -0.9479 -0.9122 0.2965 C.2 1 noname -0.0104 8 O1 4.3547 1.6337 -0.6749 O.2 1 noname -0.2729 9 C6 3.4273 3.8499 -0.2040 C.3 1 noname 0.0800 10 C7 -1.4642 1.9362 0.7619 C.2 1 noname -0.0093 11 C8 -2.2334 -0.4329 0.6747 C.2 1 noname -0.0467 12 N2 4.7977 4.2121 -0.5437 N.3 1 noname -0.0718 13 C9 2.4890 4.5982 -1.1689 C.3 1 noname -0.0285 14 C10 -2.4969 0.9562 0.9006 C.2 1 noname -0.0445 15 C11 5.4124 4.8818 0.6045 C.2 1 noname 0.0418 16 C12 2.6298 6.1060 -0.9505 C.3 1 noname -0.0382 17 O2 4.8378 5.1200 1.6887 O.2 1 noname -0.2951 18 C13 6.8558 5.2448 0.2812 C.3 1 noname 0.0327 19 C14 1.6976 6.8495 -1.9091 C.3 1 noname 0.0024 20 C15 7.4395 5.9025 1.5170 C.3 1 noname -0.0421 21 C16 7.0603 6.3138 -0.7937 C.3 1 noname -0.0421 22 N3 1.8274 8.2390 -1.7079 N.3 1 noname -0.1252 23 C17 8.7609 6.4344 0.9702 C.3 1 noname -0.0525 24 C18 8.4679 6.8339 -0.4803 C.3 1 noname -0.0525 25 C19 1.0292 8.8755 -2.5287 C.2 1 noname -0.1456 26 N4 0.9864 10.1498 -2.5164 N.2 1 noname -0.2746 27 N5 0.2749 8.2029 -3.3622 N.3 1 noname -0.1344 28 H1 -0.7505 -1.9700 0.1232 H 1 noname 0.0638 29 H2 3.1786 4.1523 0.8133 H 1 noname 0.0556 30 H3 -1.6506 2.9968 0.9304 H 1 noname 0.0645 31 H4 -3.0426 -1.1531 0.7953 H 1 noname 0.0623 32 H5 5.2476 4.0291 -1.4293 H 1 noname 0.1317 33 H6 2.8449 4.3940 -2.1787 H 1 noname 0.0288 34 H7 1.4695 4.3354 -0.8867 H 1 noname 0.0288 35 H8 -3.5008 1.2730 1.1831 H 1 noname 0.0623 36 H9 2.2732 6.3124 0.0586 H 1 noname 0.0280 37 H10 3.6486 6.3711 -1.2333 H 1 noname 0.0280 38 H11 7.3053 4.3091 -0.0511 H 1 noname 0.0397 39 H12 2.0449 6.6717 -2.9269 H 1 noname 0.0432 40 H13 0.6695 6.6130 -1.6350 H 1 noname 0.0432 41 H14 6.8089 6.7494 1.7874 H 1 noname 0.0274 42 H15 7.6543 5.1265 2.2517 H 1 noname 0.0274 43 H16 7.0870 5.8196 -1.7648 H 1 noname 0.0274 44 H17 6.3497 7.1201 -0.6118 H 1 noname 0.0274 45 H18 2.4234 8.7226 -1.0514 H 1 noname 0.1306 46 H19 9.0038 7.3425 1.5219 H 1 noname 0.0267 47 H20 9.4667 5.6040 0.9496 H 1 noname 0.0267 48 H21 9.1664 6.2903 -1.1165 H 1 noname 0.0267 49 H22 8.4301 7.9225 -0.5181 H 1 noname 0.0267 50 H23 0.9755 10.4770 -1.5609 H 1 noname 0.1898 51 H24 -0.5980 8.5964 -3.6835 H 1 noname 0.1267 52 H25 0.5663 7.2908 -3.6835 H 1 noname 0.1267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 13 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 23 24 1 28 25 26 2 29 25 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 16 36 1 39 16 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 26 50 1 53 27 51 1 54 27 52 1 @SUBSTRUCTURE 1 noname 1