@MOLECULE DB07514 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.6698 3.4015 0.4392 O.2 1 noname -0.2720 2 C1 4.2286 2.3254 0.1357 C.2 1 noname 0.1070 3 N1 5.5536 2.3610 -0.2545 N.3 1 noname -0.1256 4 C2 3.4650 1.1194 0.2096 C.2 1 noname 0.0412 5 C3 6.2868 3.5833 -0.2349 C.2 1 noname -0.0265 6 C4 6.1472 1.1432 -0.6045 C.2 1 noname -0.0158 7 C5 2.0531 1.1627 0.5393 C.2 1 noname -0.0289 8 C6 4.1944 -0.0860 -0.1128 C.2 1 noname -0.0055 9 C7 7.6833 3.5010 0.1226 C.2 1 noname -0.0395 10 C8 5.7211 4.9083 -0.5146 C.2 1 noname -0.0620 11 C9 5.5425 -0.1350 -0.5385 C.2 1 noname -0.0269 12 C10 1.3132 -0.0605 0.5446 C.2 1 noname -0.0119 13 C11 1.3542 2.3962 0.8317 C.2 1 noname -0.0196 14 C12 3.4827 -1.3548 0.0108 C.3 1 noname -0.0389 15 C13 8.4395 4.6817 0.1562 C.2 1 noname -0.0255 16 C14 6.4871 6.1066 -0.5067 C.2 1 noname -0.0545 17 C15 -0.0504 -0.0234 0.8416 C.2 1 noname -0.0270 18 C16 -0.0272 2.4597 1.1329 C.2 1 noname -0.0027 19 N2 9.7174 4.8294 0.4922 N.3 1 noname -0.1426 20 C17 7.8573 5.9356 -0.1467 C.2 1 noname -0.0586 21 C18 -0.7171 1.2187 1.1385 C.2 1 noname 0.0488 22 C19 -0.7914 -1.2131 0.8629 C.2 1 noname 0.0220 23 C20 10.1338 6.1868 0.4143 C.3 1 noname 0.0093 24 C21 8.8615 6.9953 0.0277 C.3 1 noname 0.0273 25 N3 -2.0477 1.2068 1.4394 N.2 1 noname -0.2306 26 N4 -2.1138 -1.1349 1.1720 N.2 1 noname -0.2434 27 C22 9.0935 7.7030 -1.3088 C.3 1 noname -0.0545 28 C23 8.3728 7.9942 1.0785 C.3 1 noname -0.0545 29 C24 -2.7605 0.0383 1.4613 C.2 1 noname 0.0858 30 N5 -4.0667 0.0414 1.7603 N.3 1 noname -0.0802 31 H1 7.1757 1.1950 -0.9614 H 1 noname 0.0760 32 H2 8.1638 2.5532 0.3656 H 1 noname 0.0656 33 H3 4.6602 5.0094 -0.7437 H 1 noname 0.0639 34 H4 6.0608 -1.0605 -0.7894 H 1 noname 0.0636 35 H5 1.7865 -1.0170 0.3231 H 1 noname 0.0636 36 H6 1.9034 3.3377 0.8247 H 1 noname 0.0629 37 H7 3.3482 -1.5947 1.0655 H 1 noname 0.0280 38 H8 2.5081 -1.2731 -0.4705 H 1 noname 0.0280 39 H9 4.0606 -2.1439 -0.4705 H 1 noname 0.0280 40 H10 6.0587 7.0773 -0.7564 H 1 noname 0.0626 41 H11 -0.5277 3.4040 1.3469 H 1 noname 0.0645 42 H12 10.2817 4.0369 0.7633 H 1 noname 0.1281 43 H13 -0.3466 -2.1835 0.6426 H 1 noname 0.0847 44 H14 10.4398 6.4680 1.4219 H 1 noname 0.0441 45 H15 10.8490 6.2376 -0.4067 H 1 noname 0.0441 46 H16 9.2299 6.9600 -2.0945 H 1 noname 0.0240 47 H17 8.2311 8.3266 -1.5442 H 1 noname 0.0240 48 H18 9.9849 8.3266 -1.2397 H 1 noname 0.0240 49 H19 8.5669 7.5975 2.0750 H 1 noname 0.0240 50 H20 8.9010 8.9395 0.9545 H 1 noname 0.0240 51 H21 7.3022 8.1573 0.9545 H 1 noname 0.0240 52 H22 -4.5568 0.9173 1.8730 H 1 noname 0.1273 53 H23 -4.5611 -0.8320 1.8730 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 12 2 12 7 13 1 13 8 14 1 14 8 11 1 15 9 15 1 16 10 16 2 17 12 17 1 18 13 18 2 19 15 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 17 22 2 24 18 21 1 25 19 23 1 26 20 24 1 27 21 25 2 28 22 26 1 29 23 24 1 30 24 27 1 31 24 28 1 32 25 29 1 33 26 29 2 34 29 30 1 35 6 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 12 35 1 40 13 36 1 41 14 37 1 42 14 38 1 43 14 39 1 44 16 40 1 45 18 41 1 46 19 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 27 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 28 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1