@MOLECULE DB00950 76 79 1 SMALL USER_CHARGES @ATOM 1 O1 1.1768 -2.3169 -4.2107 O.2 1 noname -0.2522 2 C1 1.9350 -1.3278 -4.1137 C.2 1 noname 0.1401 3 O2 3.2145 -1.4945 -3.7169 O.3 1 noname -0.2160 4 C2 1.4367 0.0077 -4.4294 C.3 1 noname 0.0754 5 C3 1.5549 0.8623 -3.2515 C.2 1 noname -0.0471 6 C4 2.2592 0.6013 -5.5748 C.3 1 noname -0.0463 7 C5 -0.0319 -0.0820 -4.8491 C.3 1 noname -0.0463 8 C6 0.4602 0.9250 -2.3276 C.2 1 noname -0.0490 9 C7 2.7587 1.6094 -3.0571 C.2 1 noname -0.0490 10 C8 0.5753 1.7515 -1.1795 C.2 1 noname -0.0463 11 C9 2.8818 2.4422 -1.9122 C.2 1 noname -0.0463 12 C10 1.7894 2.5101 -0.9767 C.2 1 noname -0.0416 13 C11 1.8451 3.3883 0.1897 C.3 1 noname 0.0791 14 O3 3.1493 3.4817 0.7909 O.3 1 noname -0.3883 15 C12 1.3225 4.7862 -0.2090 C.3 1 noname -0.0215 16 C13 0.9698 5.5107 1.0800 C.3 1 noname -0.0376 17 C14 0.7239 6.9970 0.7921 C.3 1 noname -0.0017 18 N1 1.0046 7.8440 1.9788 N.3 1 noname -0.3032 19 C15 0.2218 9.1183 1.8436 C.3 1 noname -0.0014 20 C16 2.4660 7.9472 2.3359 C.3 1 noname -0.0014 21 C17 0.8529 10.4419 2.3856 C.3 1 noname -0.0341 22 C18 3.2045 9.2040 1.8041 C.3 1 noname -0.0341 23 C19 2.4045 10.5051 2.1612 C.3 1 noname -0.0015 24 C20 2.7282 11.5988 1.1415 C.3 1 noname 0.1176 25 O4 4.1325 11.6560 0.9384 O.3 1 noname -0.3800 26 C21 2.2561 12.8864 1.6424 C.2 1 noname -0.0391 27 C22 2.0655 11.2962 -0.1237 C.2 1 noname -0.0391 28 C23 2.4391 14.0367 0.8839 C.2 1 noname -0.0468 29 C24 1.6236 12.9619 2.8779 C.2 1 noname -0.0468 30 C25 2.8194 11.1153 -1.2774 C.2 1 noname -0.0468 31 C26 0.6805 11.1889 -0.1746 C.2 1 noname -0.0468 32 C27 1.9896 15.2625 1.3608 C.2 1 noname -0.0578 33 C28 1.1741 14.1877 3.3548 C.2 1 noname -0.0578 34 C29 2.1884 10.8272 -2.4819 C.2 1 noname -0.0578 35 C30 0.0495 10.9008 -1.3791 C.2 1 noname -0.0578 36 C31 1.3571 15.3380 2.5962 C.2 1 noname -0.0609 37 C32 0.8035 10.7199 -2.5328 C.2 1 noname -0.0609 38 H1 3.2540 -1.4997 -2.7577 H 1 noname 0.2213 39 H2 2.6870 -0.2049 -6.1707 H 1 noname 0.0245 40 H3 1.6153 1.2159 -6.2040 H 1 noname 0.0245 41 H4 3.0611 1.2159 -5.1658 H 1 noname 0.0245 42 H5 -0.6621 -0.1204 -3.9606 H 1 noname 0.0245 43 H6 -0.2942 0.7937 -5.4429 H 1 noname 0.0245 44 H7 -0.1857 -0.9830 -5.4429 H 1 noname 0.0245 45 H8 -0.4504 0.3501 -2.4963 H 1 noname 0.0625 46 H9 3.5757 1.5448 -3.7757 H 1 noname 0.0625 47 H10 -0.2501 1.8024 -0.4694 H 1 noname 0.0626 48 H11 3.7947 3.0166 -1.7549 H 1 noname 0.0626 49 H12 1.2607 2.8944 0.9660 H 1 noname 0.0651 50 H13 3.0622 3.4755 1.7469 H 1 noname 0.2109 51 H14 2.1503 5.3295 -0.6648 H 1 noname 0.0297 52 H15 0.3933 4.6452 -0.7611 H 1 noname 0.0297 53 H16 0.0220 5.0938 1.4208 H 1 noname 0.0280 54 H17 1.8511 5.4542 1.7188 H 1 noname 0.0280 55 H18 1.4510 7.2972 0.0376 H 1 noname 0.0430 56 H19 -0.3425 7.1087 0.5962 H 1 noname 0.0430 57 H20 0.1284 9.2562 0.7664 H 1 noname 0.0430 58 H21 -0.6674 8.9461 2.4501 H 1 noname 0.0430 59 H22 2.4827 8.0269 3.4228 H 1 noname 0.0430 60 H23 2.9341 7.0940 1.8448 H 1 noname 0.0430 61 H24 0.4264 11.2465 1.7866 H 1 noname 0.0284 62 H25 0.7025 10.4275 3.4651 H 1 noname 0.0284 63 H26 4.1487 9.2574 2.3460 H 1 noname 0.0284 64 H27 3.2037 9.1234 0.7171 H 1 noname 0.0284 65 H28 2.7751 10.7394 3.1592 H 1 noname 0.0340 66 H29 4.5783 11.6742 1.7884 H 1 noname 0.2118 67 H30 2.9351 13.9775 -0.0849 H 1 noname 0.0626 68 H31 1.4801 12.0598 3.4727 H 1 noname 0.0626 69 H32 3.9054 11.1994 -1.2375 H 1 noname 0.0626 70 H33 0.0893 11.3308 0.7301 H 1 noname 0.0626 71 H34 2.1332 16.1646 0.7660 H 1 noname 0.0622 72 H35 0.6781 14.2469 4.3236 H 1 noname 0.0622 73 H36 2.7796 10.6854 -3.3866 H 1 noname 0.0622 74 H37 -1.0365 10.8167 -1.4190 H 1 noname 0.0622 75 H38 1.0047 16.2993 2.9702 H 1 noname 0.0622 76 H39 0.3086 10.4940 -3.4773 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 4 7 1 7 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 1 28 24 27 1 29 26 28 2 30 26 29 1 31 27 30 2 32 27 31 1 33 28 32 1 34 29 33 2 35 30 34 1 36 31 35 2 37 32 36 2 38 33 36 1 39 34 37 2 40 35 37 1 41 3 38 1 42 6 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 13 49 1 53 14 50 1 54 15 51 1 55 15 52 1 56 16 53 1 57 16 54 1 58 17 55 1 59 17 56 1 60 19 57 1 61 19 58 1 62 20 59 1 63 20 60 1 64 21 61 1 65 21 62 1 66 22 63 1 67 22 64 1 68 23 65 1 69 25 66 1 70 28 67 1 71 29 68 1 72 30 69 1 73 31 70 1 74 32 71 1 75 33 72 1 76 34 73 1 77 35 74 1 78 36 75 1 79 37 76 1 @SUBSTRUCTURE 1 noname 1