@MOLECULE DB07025 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.8179 9.2076 -6.5900 O.2 1 noname -0.2744 2 C1 2.5295 8.7150 -7.4920 C.2 1 noname 0.1025 3 N1 1.9986 8.4859 -8.7298 N.3 1 noname -0.1352 4 C2 3.8948 8.3934 -7.2258 C.2 1 noname 0.0398 5 C3 2.7395 7.9455 -9.7411 C.2 1 noname -0.0107 6 C4 4.4614 8.3749 -5.9266 C.2 1 noname -0.0835 7 C5 4.7058 7.9336 -8.2973 C.2 1 noname 0.0063 8 C6 4.1515 7.6851 -9.5648 C.2 1 noname -0.0195 9 C7 2.1050 7.5994 -10.9714 C.2 1 noname -0.0334 10 N2 5.7992 8.3737 -5.6818 N.3 1 noname -0.0488 11 C8 3.7466 8.1985 -4.7281 C.2 1 noname -0.0140 12 C9 4.9527 7.1219 -10.5915 C.2 1 noname -0.0424 13 C10 2.9029 7.0072 -11.9940 C.2 1 noname -0.0536 14 C11 5.9891 8.1425 -4.3790 C.2 1 noname -0.0753 15 C12 4.7263 8.0289 -3.7731 C.2 1 noname -0.0277 16 C13 4.3002 6.7810 -11.8085 C.2 1 noname -0.0593 17 C14 7.2161 7.9327 -3.6958 C.2 1 noname -0.0402 18 C15 4.5816 7.7376 -2.4014 C.2 1 noname -0.0317 19 C16 7.0818 7.5966 -2.3301 C.2 1 noname -0.0421 20 C17 5.7966 7.5575 -1.7017 C.2 1 noname -0.0407 21 C18 5.7004 7.4978 -0.2295 C.3 1 noname 0.0234 22 N3 5.7538 8.8717 0.3894 N.3 1 noname -0.2990 23 C19 5.3344 8.8355 1.8489 C.3 1 noname -0.0011 24 C20 7.0074 9.6582 0.0498 C.3 1 noname -0.0011 25 C21 6.1248 9.7699 2.8314 C.3 1 noname -0.0363 26 C22 8.1367 9.5066 1.1067 C.3 1 noname -0.0363 27 C23 7.6300 9.9384 2.5014 C.3 1 noname -0.0266 28 C24 8.4689 9.2548 3.5829 C.3 1 noname -0.0047 29 N4 8.1831 9.8656 4.8801 N.3 1 noname -0.3301 30 H1 1.0319 8.7226 -8.9019 H 1 noname 0.1374 31 H2 5.7722 7.7684 -8.1441 H 1 noname 0.0638 32 H3 1.0415 7.7821 -11.1255 H 1 noname 0.0639 33 H4 6.5339 8.5210 -6.3590 H 1 noname 0.1528 34 H5 2.6677 8.1941 -4.5731 H 1 noname 0.0649 35 H6 6.0213 6.9586 -10.4516 H 1 noname 0.0629 36 H7 2.4353 6.7219 -12.9364 H 1 noname 0.0623 37 H8 4.8831 6.3372 -12.6156 H 1 noname 0.0622 38 H9 8.1872 8.0229 -4.1826 H 1 noname 0.0642 39 H10 3.6070 7.6578 -1.9199 H 1 noname 0.0632 40 H11 7.9786 7.3651 -1.7555 H 1 noname 0.0626 41 H12 4.7117 7.0944 -0.0108 H 1 noname 0.0481 42 H13 6.5917 6.9683 0.1070 H 1 noname 0.0481 43 H14 4.3082 9.2031 1.8481 H 1 noname 0.0430 44 H15 5.5478 7.8160 2.1699 H 1 noname 0.0430 45 H16 7.3874 9.2165 -0.8714 H 1 noname 0.0430 46 H17 6.7076 10.7060 0.0686 H 1 noname 0.0430 47 H18 5.6902 10.7624 2.7130 H 1 noname 0.0283 48 H19 6.0956 9.2744 3.8019 H 1 noname 0.0283 49 H20 8.3606 8.4420 1.1749 H 1 noname 0.0283 50 H21 8.9206 10.2118 0.8304 H 1 noname 0.0283 51 H22 7.7643 11.0200 2.4872 H 1 noname 0.0316 52 H23 8.1310 8.2211 3.6569 H 1 noname 0.0428 53 H24 9.5162 9.4721 3.3730 H 1 noname 0.0428 54 H25 8.9385 10.0766 5.5164 H 1 noname 0.1184 55 H26 7.2301 10.0766 5.1400 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 2 11 7 8 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 15 2 20 15 18 1 21 17 19 2 22 18 20 2 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 27 28 1 33 28 29 1 34 3 30 1 35 7 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 12 35 1 40 13 36 1 41 16 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 21 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1