@MOLECULE 71587039 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.2385 -2.8693 1.8292 O.3 1 noname -0.2148 2 O2 0.3421 4.1539 4.7486 O.3 1 noname -0.2148 3 O3 -5.9501 -1.5070 -0.3897 O.3 1 noname -0.2148 4 O4 -1.6762 -5.3140 -3.0390 O.3 1 noname -0.2148 5 O5 -3.0031 -0.4526 7.4632 O.3 1 noname -0.2148 6 O6 1.7352 -2.3444 0.2365 O.2 1 noname -0.2507 7 O7 -3.5114 -5.0071 -1.7701 O.2 1 noname -0.2507 8 O8 -4.4468 -2.0318 1.2030 O.2 1 noname -0.2507 9 O9 -0.5229 2.8943 3.0939 O.2 1 noname -0.2507 10 O10 -2.8944 1.5452 6.4289 O.2 1 noname -0.2507 11 N1 -0.0829 -1.3420 1.7838 N.3 1 noname -0.2914 12 N2 -2.6287 -3.0342 -0.3443 N.3 1 noname -0.2832 13 N3 -1.2596 0.8742 4.5364 N.3 1 noname -0.2832 14 C1 -0.7233 -2.4432 1.0663 C.3 1 noname 0.0117 15 C2 -1.0063 -0.8101 2.7847 C.3 1 noname 0.0117 16 C3 -0.3362 0.3423 3.5355 C.3 1 noname 0.0122 17 C4 -1.9883 -1.9330 0.3732 C.3 1 noname 0.0122 18 C5 1.1258 -1.8294 2.4461 C.3 1 noname 0.0849 19 C6 -3.8374 -2.5468 -1.0066 C.3 1 noname 0.0854 20 C7 -1.7053 -3.5661 -1.3452 C.3 1 noname 0.0854 21 C8 -0.6192 1.9754 5.2539 C.3 1 noname 0.0854 22 C9 -1.6146 -0.1826 5.4823 C.3 1 noname 0.0854 23 C10 2.0480 -2.3606 1.4466 C.2 1 noname 0.1422 24 C11 -2.3448 -4.6658 -2.0617 C.2 1 noname 0.1422 25 C12 -4.7596 -2.0156 -0.0071 C.2 1 noname 0.1422 26 C13 -0.2646 3.0307 4.3093 C.2 1 noname 0.1422 27 C14 -2.5367 0.3486 6.4818 C.2 1 noname 0.1422 28 H1 -1.9075 -0.4467 2.2909 H 1 noname 0.0444 29 H2 -1.2710 -1.5980 3.4899 H 1 noname 0.0444 30 H3 -0.9880 -3.2311 1.7715 H 1 noname 0.0444 31 H4 -0.0349 -2.8397 0.3201 H 1 noname 0.0444 32 H5 -0.0715 1.1302 2.8303 H 1 noname 0.0444 33 H6 0.5650 -0.0211 4.0293 H 1 noname 0.0444 34 H7 -2.6767 -1.5365 1.1194 H 1 noname 0.0444 35 H8 -1.7236 -1.1452 -0.3320 H 1 noname 0.0444 36 H9 0.8611 -2.6173 3.1513 H 1 noname 0.0538 37 H10 1.6033 -1.0084 2.9810 H 1 noname 0.0538 38 H11 -1.3076 2.3719 6.0001 H 1 noname 0.0539 39 H12 0.2820 1.6120 5.7477 H 1 noname 0.0539 40 H13 -1.4406 -2.7782 -2.0504 H 1 noname 0.0539 41 H14 -0.8041 -3.9296 -0.8514 H 1 noname 0.0539 42 H15 -4.3149 -3.3678 -1.5415 H 1 noname 0.0539 43 H16 -3.5727 -1.7589 -1.7118 H 1 noname 0.0539 44 H17 -2.0920 -1.0036 4.9474 H 1 noname 0.0539 45 H18 -0.7134 -0.5460 5.9761 H 1 noname 0.0539 46 H19 3.6555 -3.5863 1.3074 H 1 noname 0.2213 47 H20 0.9566 4.6408 4.1607 H 1 noname 0.2213 48 H21 -6.3671 -0.7899 0.1321 H 1 noname 0.2213 49 H22 -2.1671 -5.7103 -3.7889 H 1 noname 0.2213 50 H23 -3.2332 -0.0737 8.3373 H 1 noname 0.2213 @BOND 1 1 23 1 2 1 46 1 3 2 26 1 4 2 47 1 5 3 25 1 6 3 48 1 7 4 24 1 8 4 49 1 9 5 27 1 10 5 50 1 11 6 23 2 12 7 24 2 13 8 25 2 14 9 26 2 15 10 27 2 16 11 14 1 17 11 15 1 18 11 18 1 19 12 17 1 20 12 19 1 21 12 20 1 22 13 16 1 23 13 21 1 24 13 22 1 25 14 17 1 26 14 30 1 27 14 31 1 28 15 16 1 29 15 28 1 30 15 29 1 31 16 32 1 32 16 33 1 33 17 34 1 34 17 35 1 35 18 23 1 36 18 36 1 37 18 37 1 38 19 25 1 39 19 42 1 40 19 43 1 41 20 24 1 42 20 40 1 43 20 41 1 44 21 26 1 45 21 38 1 46 21 39 1 47 22 27 1 48 22 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1