@MOLECULE 71587444 44 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.4508 -0.7818 0.6503 O.3 1 noname -0.3831 2 O2 3.6140 3.1487 1.7716 O.3 1 noname -0.2075 3 O3 0.3292 -1.3610 -0.9382 O.2 1 noname -0.2866 4 O4 -3.6738 0.0582 3.7471 O.3 1 noname -0.3815 5 O5 4.6432 4.8407 2.7790 O.2 1 noname -0.2553 6 N1 -0.6527 0.4172 0.0946 N.3 1 noname -0.0707 7 C1 1.9110 1.6054 0.7916 C.3 1 noname 0.0232 8 C2 1.7969 0.2607 -0.0454 C.3 1 noname 0.1345 9 C3 3.4268 1.9335 1.0237 C.3 1 noname 0.0644 10 C4 1.2821 1.4773 2.2350 C.3 1 noname -0.0547 11 C5 1.3794 2.8306 -0.0554 C.3 1 noname -0.0547 12 C6 0.4284 -0.2702 -0.3258 C.2 1 noname 0.0520 13 C7 -1.9400 -0.0933 0.3746 C.3 1 noname 0.0049 14 C8 -2.2451 0.2680 1.8423 C.3 1 noname -0.0165 15 C9 -3.5489 -0.3139 2.3813 C.3 1 noname 0.0479 16 C10 4.7674 3.7621 2.1612 C.2 1 noname 0.1385 17 C11 6.1198 3.2574 1.8952 C.3 1 noname 0.0220 18 C12 -4.9250 -0.5247 4.0594 C.3 1 noname 0.0438 19 C13 -5.2611 -0.2372 5.5198 C.3 1 noname -0.0416 20 H1 2.3652 0.3217 -0.9757 H 1 noname 0.0704 21 H2 3.8774 1.1309 1.6042 H 1 noname 0.0579 22 H3 3.9698 2.0193 0.0765 H 1 noname 0.0579 23 H4 1.3669 2.4001 2.8081 H 1 noname 0.0238 24 H5 0.2374 1.2212 2.2327 H 1 noname 0.0238 25 H6 1.7920 0.6912 2.7934 H 1 noname 0.0238 26 H7 1.2998 3.7531 0.5430 H 1 noname 0.0238 27 H8 0.4306 2.6466 -0.5771 H 1 noname 0.0238 28 H9 2.1075 2.9972 -0.8492 H 1 noname 0.0238 29 H10 -0.5086 1.3435 0.3452 H 1 noname 0.1310 30 H11 -2.6706 0.3859 -0.2771 H 1 noname 0.0433 31 H12 -2.0043 -1.1675 0.2009 H 1 noname 0.0433 32 H13 2.3812 -1.6124 0.1349 H 1 noname 0.2111 33 H14 -2.2574 1.3522 1.9545 H 1 noname 0.0303 34 H15 -1.4533 -0.1240 2.4806 H 1 noname 0.0303 35 H16 -4.3885 0.0908 1.8162 H 1 noname 0.0566 36 H17 -3.5724 -1.3997 2.2881 H 1 noname 0.0566 37 H18 6.2370 2.2744 2.3512 H 1 noname 0.0336 38 H19 6.2732 3.1793 0.8189 H 1 noname 0.0336 39 H20 6.8534 3.9439 2.3179 H 1 noname 0.0336 40 H21 -5.6954 -0.0965 3.4181 H 1 noname 0.0563 41 H22 -4.8877 -1.5966 3.8651 H 1 noname 0.0563 42 H23 -6.2244 -0.6842 5.7657 H 1 noname 0.0254 43 H24 -5.3101 0.8404 5.6760 H 1 noname 0.0254 44 H25 -4.4890 -0.6626 6.1609 H 1 noname 0.0254 @BOND 1 8 1 1 2 1 32 1 3 2 9 1 4 2 16 1 5 3 12 2 6 4 15 1 7 4 18 1 8 5 16 2 9 6 12 1 10 6 13 1 11 6 29 1 12 7 8 1 13 7 9 1 14 7 10 1 15 7 11 1 16 8 12 1 17 8 20 1 18 9 21 1 19 9 22 1 20 10 23 1 21 10 24 1 22 10 25 1 23 11 26 1 24 11 27 1 25 11 28 1 26 13 14 1 27 13 30 1 28 13 31 1 29 14 15 1 30 14 33 1 31 14 34 1 32 15 35 1 33 15 36 1 34 16 17 1 35 17 37 1 36 17 38 1 37 17 39 1 38 18 19 1 39 18 40 1 40 18 41 1 41 19 42 1 42 19 43 1 43 19 44 1 @SUBSTRUCTURE 1 noname 1