@MOLECULE DB07466 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7662 -0.7458 1.4102 O.2 1 noname -0.2599 2 C1 -0.5482 -0.4966 1.5400 C.2 1 noname 0.0836 3 O2 0.0802 -0.7861 2.6992 O.3 1 noname -0.2192 4 C2 0.1592 0.0787 0.4908 C.2 1 noname -0.0018 5 C3 1.5136 0.3559 0.6352 C.2 1 noname -0.0015 6 C4 -0.4879 0.3768 -0.7027 C.2 1 noname -0.0059 7 C5 2.2209 0.9312 -0.4140 C.2 1 noname -0.0353 8 C6 0.2195 0.9521 -1.7519 C.2 1 noname -0.0412 9 C7 1.5739 1.2293 -1.6075 C.2 1 noname -0.0309 10 C8 3.6436 1.2223 -0.2623 C.3 1 noname -0.0136 11 C9 3.8182 2.6371 0.2933 C.3 1 noname 0.0538 12 N1 5.1921 2.9183 0.4398 N.3 1 noname -0.0782 13 B1 3.1464 3.7176 -0.7414 B 1 noname 0.1895 14 C10 5.6059 3.7562 1.4001 C.2 1 noname 0.0396 15 O3 3.3210 5.1324 -0.1857 O.3 1 noname -0.2868 16 O4 3.8357 3.6160 -2.1035 O.3 1 noname -0.2868 17 O5 4.7738 4.2886 2.1661 O.2 1 noname -0.2954 18 C11 7.0285 4.0473 1.5517 C.3 1 noname 0.0463 19 C12 7.2191 4.9798 2.6589 C.2 1 noname -0.0512 20 C13 8.4984 5.4065 2.9958 C.2 1 noname -0.0548 21 C14 6.1213 5.4410 3.3760 C.2 1 noname -0.0548 22 C15 8.6799 6.2943 4.0498 C.2 1 noname -0.0599 23 C16 6.3028 6.3288 4.4300 C.2 1 noname -0.0599 24 C17 7.5821 6.7554 4.7669 C.2 1 noname -0.0615 25 H1 0.1367 -1.7388 2.8033 H 1 noname 0.2216 26 H2 2.0210 0.1221 1.5712 H 1 noname 0.0633 27 H3 -1.5500 0.1595 -0.8159 H 1 noname 0.0631 28 H4 -0.2879 1.1859 -2.6878 H 1 noname 0.0622 29 H5 2.1286 1.6804 -2.4303 H 1 noname 0.0625 30 H6 4.0137 0.5253 0.4895 H 1 noname 0.0326 31 H7 4.0610 1.2102 -1.2692 H 1 noname 0.0326 32 H8 3.4445 2.6747 1.3166 H 1 noname 0.0439 33 H9 5.8967 2.5097 -0.1575 H 1 noname 0.1306 34 H10 3.3173 5.1021 0.7738 H 1 noname 0.1898 35 H11 3.9528 2.6916 -2.3347 H 1 noname 0.1898 36 H12 7.5117 3.1138 1.8399 H 1 noname 0.0411 37 H13 7.3418 4.5662 0.6458 H 1 noname 0.0411 38 H14 9.3593 5.0449 2.4334 H 1 noname 0.0625 39 H15 5.1181 5.1064 3.1118 H 1 noname 0.0625 40 H16 9.6830 6.6289 4.3140 H 1 noname 0.0622 41 H17 5.4419 6.6904 4.9924 H 1 noname 0.0622 42 H18 7.7244 7.4516 5.5935 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 9 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 18 19 1 20 19 20 2 21 19 21 1 22 20 22 1 23 21 23 2 24 22 24 2 25 23 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 15 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 23 41 1 43 24 42 1 @SUBSTRUCTURE 1 noname 1