@MOLECULE DB01180 88 93 1 SMALL USER_CHARGES @ATOM 1 O1 9.4420 1.4592 -3.8822 O.2 1 noname -0.2605 2 C1 9.9382 1.2069 -2.7630 C.2 1 noname 0.0967 3 O2 9.1506 0.7655 -1.7594 O.3 1 noname -0.2052 4 C2 11.2716 1.3770 -2.5564 C.2 1 noname 0.0605 5 C3 7.7555 0.5876 -1.9755 C.3 1 noname 0.0949 6 C4 12.0476 1.8118 -3.5452 C.2 1 noname -0.0082 7 C5 7.3969 -0.9176 -1.7162 C.3 1 noname 0.0964 8 C6 6.9749 1.6116 -1.0957 C.3 1 noname -0.0191 9 C7 13.3810 1.9819 -3.3386 C.2 1 noname -0.0383 10 O3 7.5505 -1.6391 -2.9343 O.3 1 noname -0.3777 11 C8 5.9884 -1.2379 -1.0985 C.3 1 noname 0.0770 12 C9 5.4463 1.3486 -0.8932 C.3 1 noname -0.0222 13 C10 14.1920 2.4363 -4.3720 C.2 1 noname -0.0231 14 C11 13.9329 1.7013 -2.0941 C.2 1 noname -0.0231 15 C12 8.8943 -1.5331 -3.3809 C.3 1 noname 0.0361 16 C13 6.2138 -1.5833 0.3856 C.2 1 noname 0.1421 17 C14 4.9460 -0.0841 -1.3606 C.3 1 noname -0.0206 18 C15 5.0411 1.6326 0.5916 C.3 1 noname 0.0021 19 C16 15.5549 2.6101 -4.1608 C.2 1 noname 0.0360 20 C17 15.2957 1.8751 -1.8829 C.2 1 noname 0.0360 21 O4 5.8796 -2.7052 0.8240 O.2 1 noname -0.2523 22 O5 6.7724 -0.6744 1.2129 O.3 1 noname -0.2079 23 C18 3.4682 -0.4405 -0.9842 C.3 1 noname -0.0280 24 N1 3.5903 1.3769 0.8499 N.3 1 noname -0.2943 25 O6 16.3425 3.0515 -5.1645 O.3 1 noname -0.2652 26 C19 16.1067 2.3295 -2.9163 C.2 1 noname 0.0492 27 O7 15.8316 1.6026 -0.6742 O.3 1 noname -0.2652 28 C20 6.9802 -0.9928 2.5811 C.3 1 noname 0.0453 29 C21 3.1194 -0.0223 0.4756 C.3 1 noname 0.0485 30 C22 2.7957 2.5406 0.3329 C.3 1 noname 0.0030 31 C23 16.3982 4.4700 -5.1337 C.3 1 noname 0.0424 32 O8 17.4303 2.4983 -2.7113 O.3 1 noname -0.2577 33 C24 15.7991 2.7708 0.1323 C.3 1 noname 0.0424 34 C25 1.6626 -0.1266 0.7107 C.2 1 noname -0.1118 35 C26 1.2601 2.4147 0.4513 C.3 1 noname 0.0257 36 C27 18.1149 1.2937 -3.0221 C.3 1 noname 0.0425 37 N2 0.9542 -1.2344 1.0425 N.3 1 noname -0.0836 38 C28 0.8405 1.0129 0.7307 C.2 1 noname -0.0278 39 C29 -0.3002 -0.8351 1.3006 C.2 1 noname -0.0794 40 C30 -0.3974 0.5809 1.1934 C.2 1 noname -0.0378 41 C31 -1.4384 -1.6230 1.6658 C.2 1 noname -0.0118 42 C32 -1.5800 1.3094 1.5061 C.2 1 noname -0.0292 43 C33 -2.6255 -0.8962 1.9930 C.2 1 noname 0.0108 44 C34 -2.6969 0.5179 1.9173 C.2 1 noname -0.0208 45 O9 -3.7191 -1.5818 2.3887 O.3 1 noname -0.2759 46 C35 -3.6974 -1.7336 3.8004 C.3 1 noname 0.0423 47 H1 11.7233 1.1625 -1.5879 H 1 noname 0.0686 48 H2 7.5582 0.8217 -3.0216 H 1 noname 0.0637 49 H3 11.5960 2.0263 -4.5137 H 1 noname 0.0631 50 H4 8.1338 -1.2987 -1.0093 H 1 noname 0.0639 51 H5 7.4144 1.5257 -0.1019 H 1 noname 0.0297 52 H6 7.0338 2.5553 -1.6380 H 1 noname 0.0297 53 H7 5.5313 -2.1103 -1.5657 H 1 noname 0.0440 54 H8 4.9452 2.0608 -1.5487 H 1 noname 0.0320 55 H9 13.7593 2.6563 -5.3479 H 1 noname 0.0657 56 H10 13.2969 1.3449 -1.2837 H 1 noname 0.0657 57 H11 9.5604 -1.4805 -2.5197 H 1 noname 0.0529 58 H12 9.1470 -2.4059 -3.9829 H 1 noname 0.0529 59 H13 9.0070 -0.6314 -3.9829 H 1 noname 0.0529 60 H14 4.8821 -0.0080 -2.4461 H 1 noname 0.0316 61 H15 5.5742 0.9105 1.2101 H 1 noname 0.0433 62 H16 5.1785 2.7007 0.7597 H 1 noname 0.0433 63 H17 2.8330 0.1634 -1.6322 H 1 noname 0.0289 64 H18 3.3987 -1.5279 -1.0127 H 1 noname 0.0289 65 H19 6.9987 -2.0758 2.7033 H 1 noname 0.0536 66 H20 7.9305 -0.5736 2.9114 H 1 noname 0.0536 67 H21 6.1708 -0.5736 3.1787 H 1 noname 0.0536 68 H22 3.6234 -0.7161 1.1486 H 1 noname 0.0531 69 H23 3.0783 3.3768 0.9725 H 1 noname 0.0434 70 H24 3.0125 2.5735 -0.7348 H 1 noname 0.0434 71 H25 16.4116 4.8107 -4.0983 H 1 noname 0.0535 72 H26 17.3022 4.8093 -5.6395 H 1 noname 0.0535 73 H27 15.5236 4.8791 -5.6395 H 1 noname 0.0535 74 H28 15.8070 2.4863 1.1845 H 1 noname 0.0535 75 H29 16.6722 3.3863 -0.0842 H 1 noname 0.0535 76 H30 14.8930 3.3367 -0.0842 H 1 noname 0.0535 77 H31 0.9607 2.9907 1.3269 H 1 noname 0.0330 78 H32 0.8452 2.6556 -0.5274 H 1 noname 0.0330 79 H33 18.4012 0.7899 -2.0989 H 1 noname 0.0535 80 H34 17.4607 0.6435 -3.6030 H 1 noname 0.0535 81 H35 19.0082 1.5230 -3.6030 H 1 noname 0.0535 82 H36 1.2979 -2.1830 1.0889 H 1 noname 0.1525 83 H37 -1.4033 -2.7121 1.6930 H 1 noname 0.0670 84 H38 -1.6269 2.3962 1.4356 H 1 noname 0.0630 85 H39 -3.6336 1.0086 2.1818 H 1 noname 0.0650 86 H40 -3.6935 -2.7942 4.0517 H 1 noname 0.0535 87 H41 -2.8011 -1.2616 4.2028 H 1 noname 0.0535 88 H42 -4.5809 -1.2616 4.2302 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 12 8 1 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 1 18 12 17 1 19 13 19 1 20 14 20 2 21 16 21 2 22 16 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 19 26 2 27 20 27 1 28 20 26 1 29 22 28 1 30 23 29 1 31 24 30 1 32 29 24 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 34 1 37 30 35 1 38 32 36 1 39 34 37 1 40 34 38 2 41 35 38 1 42 37 39 1 43 38 40 1 44 39 41 1 45 39 40 2 46 40 42 1 47 41 43 2 48 42 44 2 49 43 45 1 50 43 44 1 51 45 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 7 50 1 56 8 51 1 57 8 52 1 58 11 53 1 59 12 54 1 60 13 55 1 61 14 56 1 62 15 57 1 63 15 58 1 64 15 59 1 65 17 60 1 66 18 61 1 67 18 62 1 68 23 63 1 69 23 64 1 70 28 65 1 71 28 66 1 72 28 67 1 73 29 68 1 74 30 69 1 75 30 70 1 76 31 71 1 77 31 72 1 78 31 73 1 79 33 74 1 80 33 75 1 81 33 76 1 82 35 77 1 83 35 78 1 84 36 79 1 85 36 80 1 86 36 81 1 87 37 82 1 88 41 83 1 89 42 84 1 90 44 85 1 91 46 86 1 92 46 87 1 93 46 88 1 @SUBSTRUCTURE 1 noname 1