@MOLECULE DB02128 64 66 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0792 -3.6509 0.5263 O.2 1 noname -0.2809 2 C1 -2.3111 -2.8903 1.4908 C.2 1 noname 0.1687 3 C2 -3.4755 -3.1994 2.4540 C.3 1 noname 0.1136 4 C3 -1.4799 -1.7094 1.7057 C.3 1 noname 0.1039 5 N1 -2.9381 -3.3537 3.6915 N.2 1 noname -0.2144 6 C4 -4.5282 -2.0995 2.5840 C.3 1 noname -0.0193 7 O2 -1.5626 -0.8596 0.5710 O.3 1 noname -0.3884 8 C5 -2.9891 -4.5177 4.1971 C.2 1 noname 0.0338 9 C6 -5.3053 -1.9193 1.2678 C.3 1 noname -0.0254 10 O3 -3.5890 -5.5075 3.5623 O.3 1 noname -0.2582 11 C7 -2.3871 -4.7230 5.4552 C.3 1 noname 0.1226 12 C8 -6.2429 -0.8218 1.3497 C.2 1 noname -0.0549 13 N2 -2.6770 -6.0058 5.8488 N.2 1 noname -0.1749 14 C9 -0.8412 -4.4699 5.4794 C.3 1 noname 0.0027 15 C10 -5.8226 0.5265 1.0728 C.2 1 noname -0.0572 16 C11 -7.5861 -1.1731 1.7065 C.2 1 noname -0.0572 17 C12 -3.5808 -6.2027 6.7245 C.2 1 noname 0.0348 18 C13 -0.1656 -4.6073 6.8036 C.2 1 noname -0.0538 19 C14 -6.7930 1.5652 1.1811 C.2 1 noname -0.0605 20 C15 -8.5491 -0.1326 1.8142 C.2 1 noname -0.0605 21 O4 -3.7287 -7.4381 7.1152 O.3 1 noname -0.2128 22 O5 -4.3198 -5.2202 7.2052 O.3 1 noname -0.2266 23 C16 1.2552 -4.4345 6.8472 C.2 1 noname -0.0565 24 C17 -0.8912 -4.9413 8.0156 C.2 1 noname -0.0565 25 C18 -8.1289 1.2090 1.5511 C.2 1 noname -0.0616 26 C19 -4.9200 -7.5073 7.8953 C.3 1 noname 0.0837 27 C20 1.9432 -4.6117 8.0928 C.2 1 noname -0.0604 28 C21 -0.2446 -5.1561 9.2571 C.2 1 noname -0.0604 29 C22 -5.1614 -8.8875 8.3735 C.2 1 noname -0.0085 30 C23 1.1687 -4.9783 9.2444 C.2 1 noname -0.0616 31 C24 -6.3081 -9.1672 9.1653 C.2 1 noname 0.0092 32 C25 -4.2702 -9.9763 8.0668 C.2 1 noname -0.0293 33 N3 -6.4842 -10.4682 9.5848 N.2 1 noname -0.2510 34 C26 -4.4614 -11.3152 8.5046 C.2 1 noname -0.0235 35 C27 -5.6227 -11.5109 9.2862 C.2 1 noname -0.0023 36 H1 -3.9572 -4.1301 2.1541 H 1 noname 0.0635 37 H2 -1.9157 -1.1540 2.5362 H 1 noname 0.0647 38 H3 -0.4452 -2.0478 1.7596 H 1 noname 0.0647 39 H4 -5.2475 -2.4501 3.3241 H 1 noname 0.0296 40 H5 -3.9819 -1.1713 2.7520 H 1 noname 0.0296 41 H6 -1.6206 -1.3932 -0.2249 H 1 noname 0.2106 42 H7 -4.5875 -1.6249 0.5022 H 1 noname 0.0317 43 H8 -5.9190 -2.8089 1.1262 H 1 noname 0.0317 44 H9 -3.9600 -6.1197 4.2020 H 1 noname 0.2196 45 H10 -2.9165 -4.0559 6.1355 H 1 noname 0.0646 46 H11 -0.3944 -5.2532 4.8671 H 1 noname 0.0343 47 H12 -0.6997 -3.4225 5.2128 H 1 noname 0.0343 48 H13 -4.7955 0.7551 0.7885 H 1 noname 0.0625 49 H14 -7.8692 -2.2093 1.8919 H 1 noname 0.0625 50 H15 -6.5211 2.6026 0.9863 H 1 noname 0.0622 51 H16 -9.5794 -0.3570 2.0903 H 1 noname 0.0622 52 H17 -4.3008 -5.2454 8.1647 H 1 noname 0.2220 53 H18 1.8060 -4.1716 5.9441 H 1 noname 0.0625 54 H19 -1.9769 -5.0357 7.9922 H 1 noname 0.0625 55 H20 -8.8685 2.0050 1.6376 H 1 noname 0.0622 56 H21 -4.7344 -6.8908 8.7748 H 1 noname 0.0625 57 H22 -5.7342 -7.2562 7.2156 H 1 noname 0.0625 58 H23 3.0220 -4.4721 8.1622 H 1 noname 0.0622 59 H24 -0.7938 -5.4374 10.1556 H 1 noname 0.0622 60 H25 1.6965 -5.1342 10.1852 H 1 noname 0.0622 61 H26 -7.0341 -8.4034 9.4439 H 1 noname 0.0842 62 H27 -3.3879 -9.7724 7.4599 H 1 noname 0.0627 63 H28 -3.7740 -12.1253 8.2610 H 1 noname 0.0638 64 H29 -5.8625 -12.5015 9.6726 H 1 noname 0.0839 @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 5 8 2 8 6 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 11 13 1 13 11 14 1 14 12 15 2 15 12 16 1 16 13 17 2 17 14 18 1 18 15 19 1 19 16 20 2 20 17 21 1 21 17 22 1 22 18 23 2 23 18 24 1 24 19 25 2 25 20 25 1 26 21 26 1 27 23 27 1 28 24 28 2 29 26 29 1 30 27 30 2 31 28 30 1 32 29 31 2 33 29 32 1 34 31 33 1 35 32 34 2 36 33 35 2 37 34 35 1 38 3 36 1 39 4 37 1 40 4 38 1 41 6 39 1 42 6 40 1 43 7 41 1 44 9 42 1 45 9 43 1 46 10 44 1 47 11 45 1 48 14 46 1 49 14 47 1 50 15 48 1 51 16 49 1 52 19 50 1 53 20 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 58 26 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 30 60 1 63 31 61 1 64 32 62 1 65 34 63 1 66 35 64 1 @SUBSTRUCTURE 1 noname 1