@MOLECULE DB02436 72 73 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3458 -1.5417 1.1770 O.2 1 noname -0.2414 2 C1 -0.4471 -1.2896 -0.0431 C.2 1 noname 0.1555 3 O2 -1.3390 -0.3709 -0.4708 O.3 1 noname -0.2076 4 C2 0.3991 -1.9888 -1.0057 C.3 1 noname 0.2338 5 O3 1.1906 -1.0456 -1.7130 O.3 1 noname -0.2581 6 C3 -0.4400 -2.7237 -1.9478 C.2 1 noname 0.1555 7 C4 1.9731 -1.6921 -2.6030 C.2 1 noname 0.0013 8 O4 -0.3338 -3.9655 -2.0423 O.2 1 noname -0.2414 9 O5 -1.3306 -2.0619 -2.7168 O.3 1 noname -0.2076 10 C5 1.5122 -1.9243 -3.8937 C.2 1 noname -0.0269 11 C6 3.2397 -2.1256 -2.2288 C.2 1 noname -0.0269 12 C7 2.3179 -2.5900 -4.8101 C.2 1 noname -0.0460 13 C8 4.0453 -2.7913 -3.1452 C.2 1 noname -0.0460 14 C9 3.5845 -3.0235 -4.4359 C.2 1 noname -0.0629 15 C10 4.4307 -3.7227 -5.3985 C.3 1 noname 0.0027 16 C11 4.1691 -5.2275 -5.3090 C.3 1 noname 0.1215 17 N1 4.9661 -5.8860 -6.2155 N.2 1 noname -0.2158 18 C12 2.7946 -5.4907 -5.6031 C.2 1 noname 0.0302 19 C13 5.8084 -6.7537 -5.8116 C.2 1 noname -0.0508 20 O6 2.3414 -6.7303 -5.5848 O.3 1 noname -0.2587 21 N2 2.0070 -4.5280 -5.8831 N.2 1 noname -0.2225 22 O7 5.9154 -7.0199 -4.5232 O.3 1 noname -0.2556 23 N3 6.5677 -7.3811 -6.6753 N.3 1 noname -0.0817 24 C14 0.6854 -4.7810 -6.1660 C.3 1 noname 0.0416 25 C15 7.4094 -8.2832 -5.9929 C.3 1 noname 0.1045 26 C16 0.3633 -4.2905 -7.5790 C.3 1 noname -0.0334 27 C17 8.2485 -7.5484 -5.0508 C.2 1 noname 0.1442 28 C18 8.2962 -9.0160 -7.0016 C.3 1 noname -0.0023 29 C19 -1.1073 -4.5721 -7.8937 C.3 1 noname -0.0518 30 O8 8.6339 -8.0983 -3.9965 O.2 1 noname -0.2493 31 O9 8.6082 -6.2750 -5.3183 O.3 1 noname -0.2137 32 C20 7.4571 -9.7508 -7.9437 C.2 1 noname -0.0540 33 C21 -1.4294 -4.0816 -9.3067 C.3 1 noname -0.0561 34 C22 8.0424 -10.4979 -8.9593 C.2 1 noname -0.0566 35 C23 6.0730 -9.7034 -7.8250 C.2 1 noname -0.0566 36 C24 -2.9000 -4.3632 -9.6215 C.3 1 noname -0.0654 37 C25 7.2435 -11.1975 -9.8562 C.2 1 noname -0.0604 38 C26 5.2741 -10.4030 -8.7219 C.2 1 noname -0.0604 39 C27 5.8594 -11.1500 -9.7375 C.2 1 noname -0.0616 40 H1 -1.7502 0.0526 0.2863 H 1 noname 0.2214 41 H2 1.0723 -2.6724 -0.4885 H 1 noname 0.0831 42 H3 -1.9556 -1.5975 -2.1552 H 1 noname 0.2214 43 H4 0.5191 -1.5844 -4.1871 H 1 noname 0.0650 44 H5 3.6011 -1.9435 -1.2167 H 1 noname 0.0650 45 H6 1.9565 -2.7720 -5.8222 H 1 noname 0.0626 46 H7 5.0385 -3.1312 -2.8518 H 1 noname 0.0626 47 H8 4.1030 -3.3895 -6.3832 H 1 noname 0.0343 48 H9 5.4576 -3.5474 -5.0777 H 1 noname 0.0343 49 H10 4.4064 -5.6656 -4.3395 H 1 noname 0.0645 50 H11 2.2359 -7.0190 -4.6754 H 1 noname 0.2196 51 H12 5.9262 -7.9709 -4.3927 H 1 noname 0.2209 52 H13 6.5148 -7.2045 -7.6683 H 1 noname 0.1325 53 H14 0.5977 -5.8673 -6.1471 H 1 noname 0.0515 54 H15 0.1253 -4.1766 -5.4525 H 1 noname 0.0515 55 H16 6.7537 -8.9538 -5.4374 H 1 noname 0.0581 56 H17 0.4813 -3.2070 -7.5705 H 1 noname 0.0285 57 H18 0.9538 -4.8977 -8.2651 H 1 noname 0.0285 58 H19 8.8180 -8.2614 -7.5903 H 1 noname 0.0337 59 H20 8.8637 -9.7692 -6.4550 H 1 noname 0.0337 60 H21 -1.2254 -5.6557 -7.9022 H 1 noname 0.0267 61 H22 -1.6978 -3.9649 -7.2076 H 1 noname 0.0267 62 H23 8.7422 -5.8005 -4.4946 H 1 noname 0.2213 63 H24 -1.3113 -2.9981 -9.2982 H 1 noname 0.0264 64 H25 -0.8389 -4.6888 -9.9928 H 1 noname 0.0264 65 H26 9.1277 -10.5351 -9.0524 H 1 noname 0.0625 66 H27 5.6141 -9.1175 -7.0285 H 1 noname 0.0625 67 H28 -3.4568 -4.4698 -8.6905 H 1 noname 0.0230 68 H29 -3.3127 -3.5361 -10.1990 H 1 noname 0.0230 69 H30 -2.9780 -5.2843 -10.1990 H 1 noname 0.0230 70 H31 7.7024 -11.7833 -10.6527 H 1 noname 0.0622 71 H32 4.1888 -10.3658 -8.6288 H 1 noname 0.0622 72 H33 5.2329 -11.6986 -10.4408 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 2 10 7 11 1 11 10 12 1 12 11 13 2 13 12 14 2 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 23 1 24 21 24 1 25 25 23 1 26 24 26 1 27 25 27 1 28 25 28 1 29 26 29 1 30 27 30 2 31 27 31 1 32 28 32 1 33 29 33 1 34 32 34 2 35 32 35 1 36 33 36 1 37 34 37 1 38 35 38 2 39 37 39 2 40 38 39 1 41 3 40 1 42 4 41 1 43 9 42 1 44 10 43 1 45 11 44 1 46 12 45 1 47 13 46 1 48 15 47 1 49 15 48 1 50 16 49 1 51 20 50 1 52 22 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 28 58 1 60 28 59 1 61 29 60 1 62 29 61 1 63 31 62 1 64 33 63 1 65 33 64 1 66 34 65 1 67 35 66 1 68 36 67 1 69 36 68 1 70 36 69 1 71 37 70 1 72 38 71 1 73 39 72 1 @SUBSTRUCTURE 1 noname 1