@MOLECULE DB07208 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 8.2691 -2.7113 4.6618 O.2 1 noname -0.2559 2 C1 7.4681 -3.0156 3.7516 C.2 1 noname 0.1348 3 O2 7.3541 -4.3008 3.3545 O.3 1 noname -0.2189 4 C2 6.6558 -1.9810 3.1181 C.3 1 noname 0.0335 5 C3 5.7680 -2.6151 2.0454 C.3 1 noname -0.0435 6 C4 4.9167 -1.5309 1.3815 C.3 1 noname -0.0459 7 C5 4.0290 -2.1651 0.3089 C.3 1 noname 0.0064 8 C6 3.2167 -1.1305 -0.3247 C.2 1 noname 0.1352 9 O3 3.6459 -0.5288 -1.3328 O.2 1 noname -0.2981 10 C7 1.9030 -0.7987 0.2192 C.3 1 noname 0.0242 11 C8 1.3084 0.2360 -0.5687 C.2 1 noname -0.0719 12 C9 0.1020 0.7001 -0.2556 C.2 1 noname -0.0661 13 C10 -0.4927 1.7347 -1.0435 C.3 1 noname 0.0756 14 O4 -1.7704 2.0575 -0.5145 O.3 1 noname -0.3886 15 C11 0.4005 2.9765 -1.0127 C.3 1 noname -0.0052 16 C12 -0.1941 4.0111 -1.8007 C.2 1 noname -0.0866 17 C13 0.4119 5.1892 -1.9181 C.2 1 noname -0.0874 18 C14 1.6582 5.4212 -1.2564 C.3 1 noname -0.0350 19 C15 2.1359 6.8442 -1.5529 C.3 1 noname -0.0498 20 C16 3.4693 7.0924 -0.8450 C.3 1 noname -0.0532 21 C17 3.9470 8.5154 -1.1414 C.3 1 noname -0.0561 22 C18 5.2804 8.7636 -0.4335 C.3 1 noname -0.0654 23 H1 7.3035 -4.8706 4.1254 H 1 noname 0.2213 24 H2 6.0021 -1.5929 3.8992 H 1 noname 0.0372 25 H3 7.3571 -1.3159 2.6141 H 1 noname 0.0372 26 H4 6.4342 -3.0068 1.2768 H 1 noname 0.0272 27 H5 5.0792 -3.2837 2.5619 H 1 noname 0.0272 28 H6 4.2505 -1.1393 2.1502 H 1 noname 0.0271 29 H7 5.6055 -0.8624 0.8651 H 1 noname 0.0271 30 H8 4.6827 -2.5532 -0.4723 H 1 noname 0.0346 31 H9 3.3277 -2.8301 0.8129 H 1 noname 0.0346 32 H10 1.2730 -1.6797 0.0971 H 1 noname 0.0389 33 H11 2.0635 -0.3767 1.2114 H 1 noname 0.0389 34 H12 1.7906 0.6856 -1.4366 H 1 noname 0.0578 35 H13 -0.3803 0.2504 0.6124 H 1 noname 0.0599 36 H14 -0.6494 1.3400 -2.0474 H 1 noname 0.0648 37 H15 -1.7314 2.0476 0.4447 H 1 noname 0.2108 38 H16 0.4122 3.3562 0.0089 H 1 noname 0.0339 39 H17 1.3368 2.7288 -1.5128 H 1 noname 0.0339 40 H18 -1.1407 3.8980 -2.3292 H 1 noname 0.0573 41 H19 -0.0928 5.9349 -2.5323 H 1 noname 0.0572 42 H20 1.4407 5.3555 -0.1904 H 1 noname 0.0309 43 H21 2.3654 4.7281 -1.7121 H 1 noname 0.0309 44 H22 2.3342 6.8929 -2.6236 H 1 noname 0.0270 45 H23 1.4095 7.5203 -1.1019 H 1 noname 0.0270 46 H24 3.2710 7.0437 0.2257 H 1 noname 0.0266 47 H25 4.1957 6.4163 -1.2960 H 1 noname 0.0266 48 H26 4.1453 8.5641 -2.2121 H 1 noname 0.0264 49 H27 3.2206 9.1915 -0.6904 H 1 noname 0.0264 50 H28 5.1296 8.7356 0.6457 H 1 noname 0.0230 51 H29 5.9937 7.9912 -0.7209 H 1 noname 0.0230 52 H30 5.6679 9.7410 -0.7209 H 1 noname 0.0230 @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 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 1 14 13 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 6 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 12 35 1 35 13 36 1 36 14 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 17 41 1 41 18 42 1 42 18 43 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 21 48 1 48 21 49 1 49 22 50 1 50 22 51 1 51 22 52 1 @SUBSTRUCTURE 1 noname 1