@MOLECULE 71587704 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.8148 -0.1955 -4.4345 O.3 1 noname -0.2550 2 O2 3.5529 -4.6947 -4.1473 O.3 1 noname -0.3921 3 O3 1.7243 -2.3461 -6.7065 O.2 1 noname -0.2875 4 O4 1.3590 2.5433 -3.4119 O.3 1 noname -0.2765 5 N1 0.8851 -3.3113 -0.3763 N.3 1 noname -0.3025 6 C1 1.0189 -2.1548 -3.0199 C.3 1 noname 0.0401 7 C2 1.9381 -3.4065 -2.7656 C.3 1 noname 0.0139 8 C3 2.1472 -3.4177 -1.1848 C.3 1 noname 0.0196 9 C4 0.8673 -1.6529 -4.4955 C.3 1 noname 0.1328 10 C5 -0.3833 -2.2422 -2.3094 C.3 1 noname -0.0271 11 C6 1.7104 -0.9862 -2.4923 C.2 1 noname -0.0128 12 C7 3.2621 -3.3985 -3.6371 C.3 1 noname 0.0664 13 C8 2.9770 -2.1856 -0.6882 C.3 1 noname 0.0168 14 C9 -0.4265 -3.1402 -1.0556 C.3 1 noname -0.0008 15 C10 2.6349 -0.9404 -1.4020 C.2 1 noname -0.0515 16 C11 3.3250 -2.4257 -4.8445 C.3 1 noname 0.0353 17 C12 1.9500 -2.1640 -5.4906 C.2 1 noname 0.1563 18 C13 1.3915 0.1444 -3.2504 C.2 1 noname 0.0301 19 C14 0.8078 -4.4342 0.5568 C.3 1 noname -0.0130 20 C15 3.1401 0.3389 -1.0141 C.2 1 noname -0.0622 21 C16 1.7987 1.4292 -2.7891 C.2 1 noname 0.0201 22 C17 2.6777 1.5347 -1.6602 C.2 1 noname -0.0240 23 H1 1.3621 -4.2845 -3.0708 H 1 noname 0.0356 24 H2 2.6786 -4.3185 -0.8696 H 1 noname 0.0474 25 H3 -0.0655 -2.0145 -4.9289 H 1 noname 0.0701 26 H4 -1.1326 -2.5808 -3.0248 H 1 noname 0.0290 27 H5 -0.6370 -1.2213 -2.0240 H 1 noname 0.0290 28 H6 4.1137 -3.1225 -3.0187 H 1 noname 0.0608 29 H7 2.8172 -2.0471 0.3811 H 1 noname 0.0332 30 H8 4.0469 -2.3424 -0.8252 H 1 noname 0.0332 31 H9 -1.1530 -2.7411 -0.3478 H 1 noname 0.0430 32 H10 -0.7340 -4.1367 -1.3726 H 1 noname 0.0430 33 H11 3.7630 -1.4796 -4.5264 H 1 noname 0.0374 34 H12 4.0201 -2.8054 -5.5933 H 1 noname 0.0374 35 H13 -0.1077 -4.3569 1.1432 H 1 noname 0.0394 36 H14 0.8040 -5.3705 -0.0012 H 1 noname 0.0394 37 H15 1.6696 -4.4122 1.2238 H 1 noname 0.0394 38 H16 3.8358 0.4030 -0.2710 H 1 noname 0.0626 39 H17 3.6740 -5.3196 -3.4021 H 1 noname 0.2104 40 H18 2.9713 2.4503 -1.3199 H 1 noname 0.0651 41 H19 0.7727 2.2920 -4.1558 H 1 noname 0.2183 @BOND 1 1 9 1 2 1 18 1 3 2 12 1 4 2 39 1 5 3 17 2 6 4 21 1 7 4 41 1 8 5 8 1 9 5 14 1 10 5 19 1 11 6 7 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 12 1 17 7 23 1 18 8 13 1 19 8 24 1 20 9 17 1 21 9 25 1 22 10 14 1 23 10 26 1 24 10 27 1 25 11 15 2 26 11 18 1 27 12 16 1 28 12 28 1 29 13 15 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 20 1 35 16 17 1 36 16 33 1 37 16 34 1 38 18 21 2 39 19 35 1 40 19 36 1 41 19 37 1 42 20 22 2 43 20 38 1 44 21 22 1 45 22 40 1 @SUBSTRUCTURE 1 noname 1