@MOLECULE DB01088 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3968 -7.0114 6.7188 O.2 1 noname -0.2559 2 C1 -3.1587 -6.2722 5.7393 C.2 1 noname 0.1348 3 O2 -3.8929 -6.3874 4.6123 O.3 1 noname -0.2189 4 C2 -2.0864 -5.2841 5.8142 C.3 1 noname 0.0337 5 C3 -2.0062 -4.5175 4.4925 C.3 1 noname -0.0405 6 C4 -0.8825 -3.4821 4.5709 C.3 1 noname -0.0343 7 C5 -0.8075 -2.7656 3.3357 C.2 1 noname -0.0812 8 C6 0.1033 -1.8097 3.1756 C.2 1 noname -0.0776 9 C7 0.3039 -0.9655 1.9262 C.3 1 noname -0.0282 10 C8 1.1358 -1.3646 4.2180 C.3 1 noname -0.0287 11 C9 1.8390 -0.7512 1.9897 C.3 1 noname -0.0257 12 C10 2.1888 -0.5302 3.4652 C.3 1 noname -0.0314 13 C11 2.3371 0.5357 1.3008 C.3 1 noname 0.0063 14 C12 2.0874 0.9987 3.7131 C.3 1 noname -0.0230 15 C13 3.6600 0.3266 0.7996 C.2 1 noname -0.0728 16 C14 2.3575 1.6658 2.3491 C.3 1 noname 0.0609 17 C15 3.9057 0.4514 -0.5015 C.2 1 noname -0.0666 18 O3 1.3224 2.5951 2.0635 O.3 1 noname -0.3924 19 C16 5.2285 0.2423 -1.0027 C.3 1 noname 0.0757 20 O4 5.2161 -0.8229 -1.9417 O.3 1 noname -0.3886 21 C17 6.1631 -0.1104 0.1562 C.3 1 noname -0.0035 22 C18 7.5785 -0.3341 -0.3800 C.3 1 noname 0.0142 23 C19 6.1765 1.0373 1.1679 C.3 1 noname -0.0588 24 C20 8.4105 -0.6480 0.6516 C.1 1 noname -0.1043 25 C21 9.1399 -0.9232 1.5560 C.1 1 noname -0.1054 26 C22 9.9718 -1.2372 2.5877 C.3 1 noname -0.0027 27 H1 -4.0248 -7.3165 4.4099 H 1 noname 0.2213 28 H2 -2.3845 -4.5763 6.5877 H 1 noname 0.0372 29 H3 -1.1624 -5.8521 5.9219 H 1 noname 0.0372 30 H4 -1.7170 -5.2383 3.7277 H 1 noname 0.0275 31 H5 -2.9391 -3.9626 4.3935 H 1 noname 0.0275 32 H6 -1.1595 -2.7426 5.3223 H 1 noname 0.0310 33 H7 0.0626 -4.0184 4.6565 H 1 noname 0.0310 34 H8 -1.4663 -2.9543 2.4881 H 1 noname 0.0575 35 H9 0.0662 -1.5760 1.0550 H 1 noname 0.0315 36 H10 -0.1949 -0.0075 2.0728 H 1 noname 0.0315 37 H11 0.6271 -0.6980 4.9144 H 1 noname 0.0315 38 H12 1.6322 -2.2622 4.5867 H 1 noname 0.0315 39 H13 2.2975 -1.6143 1.5071 H 1 noname 0.0316 40 H14 3.1844 -0.8436 3.7796 H 1 noname 0.0310 41 H15 1.7396 0.7944 0.4267 H 1 noname 0.0375 42 H16 1.0561 1.2212 3.9870 H 1 noname 0.0296 43 H17 2.9015 1.2798 4.3811 H 1 noname 0.0296 44 H18 4.5092 0.0634 1.4302 H 1 noname 0.0577 45 H19 3.2691 2.2629 2.3285 H 1 noname 0.0606 46 H20 3.0565 0.7146 -1.1322 H 1 noname 0.0599 47 H21 0.9537 2.9261 2.8857 H 1 noname 0.2104 48 H22 5.5270 1.1426 -1.5398 H 1 noname 0.0648 49 H23 5.2063 -1.6614 -1.4743 H 1 noname 0.2108 50 H24 5.8111 -1.0198 0.6431 H 1 noname 0.0339 51 H25 7.5765 -1.2207 -1.0141 H 1 noname 0.0406 52 H26 7.9601 0.6111 -0.7660 H 1 noname 0.0406 53 H27 6.1718 0.6303 2.1791 H 1 noname 0.0234 54 H28 7.0736 1.6392 1.0227 H 1 noname 0.0234 55 H29 5.2938 1.6600 1.0227 H 1 noname 0.0234 56 H30 10.0451 -2.3209 2.6785 H 1 noname 0.0365 57 H31 10.9609 -0.8209 2.3964 H 1 noname 0.0365 58 H32 9.5754 -0.8209 3.5138 H 1 noname 0.0365 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 8 10 1 10 11 9 1 11 12 10 1 12 11 13 1 13 11 12 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 16 1 18 15 17 2 19 16 18 1 20 17 19 1 21 19 20 1 22 19 21 1 23 21 22 1 24 21 23 1 25 22 24 1 26 24 25 3 27 25 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 9 35 1 37 9 36 1 38 10 37 1 39 10 38 1 40 11 39 1 41 12 40 1 42 13 41 1 43 14 42 1 44 14 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 20 49 1 51 21 50 1 52 22 51 1 53 22 52 1 54 23 53 1 55 23 54 1 56 23 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1