@MOLECULE 112500444 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.2719 -3.7021 3.9217 O.3 1 noname -0.1864 2 O2 -3.9007 -4.8289 5.7364 O.3 1 noname -0.3786 3 O3 3.3560 -4.1500 2.7899 O.2 1 noname -0.2382 4 O4 7.0168 3.4490 3.2150 O.3 1 noname -0.2200 5 O5 7.8799 1.6616 3.2060 O.2 1 noname -0.2495 6 N1 -1.3030 -3.7262 5.0842 N.3 1 noname -0.2960 7 N2 1.8859 -2.2567 2.4232 N.3 1 noname 0.0989 8 N3 2.4880 -1.1431 2.3759 N.2 1 noname -0.2372 9 N4 5.4716 0.4396 3.4697 N.3 1 noname 0.0220 10 N5 3.9003 1.3975 2.2528 N.2 1 noname -0.2078 11 N6 6.9701 2.2543 3.6281 N.2 1 noname -0.1931 12 C1 0.1440 -3.3230 3.1246 C.3 1 noname 0.0966 13 C2 -0.9175 -2.7390 4.0804 C.3 1 noname 0.0269 14 C3 -2.0491 -3.0726 6.2032 C.3 1 noname 0.0220 15 C4 -1.8048 -4.9942 4.4299 C.3 1 noname 0.0220 16 C5 0.5430 -2.3156 2.0598 C.3 1 noname 0.0590 17 C6 -3.1847 -4.0149 6.7202 C.3 1 noname 0.0595 18 C7 -3.3451 -5.0096 4.4213 C.3 1 noname 0.0595 19 C8 2.3278 -3.4751 3.0130 C.2 1 noname 0.0997 20 C9 3.6180 -0.9058 2.9190 C.2 1 noname 0.0544 21 C10 4.2867 0.2757 2.8741 C.2 1 noname -0.0205 22 C11 5.8619 1.6969 3.2227 C.2 1 noname 0.0225 23 C12 6.1768 -0.5269 4.2159 C.3 1 noname -0.0420 24 C13 4.8708 2.3003 2.4556 C.2 1 noname 0.0619 25 H1 -0.2040 -4.1933 2.5620 H 1 noname 0.0638 26 H2 -1.7961 -2.4401 3.5087 H 1 noname 0.0458 27 H3 -0.5446 -1.8562 4.5998 H 1 noname 0.0458 28 H4 -1.4359 -5.8585 4.9821 H 1 noname 0.0454 29 H5 -1.4376 -5.0776 3.4070 H 1 noname 0.0454 30 H6 -2.4848 -2.1373 5.8519 H 1 noname 0.0454 31 H7 -1.3710 -2.7570 6.9961 H 1 noname 0.0454 32 H8 0.0674 -1.3575 2.2696 H 1 noname 0.0485 33 H9 0.4043 -2.7572 1.0730 H 1 noname 0.0485 34 H10 -3.7127 -4.2245 3.7605 H 1 noname 0.0579 35 H11 -3.7104 -5.9407 3.9879 H 1 noname 0.0579 36 H12 -3.9009 -3.4352 7.3025 H 1 noname 0.0579 37 H13 -2.6755 -4.7370 7.3585 H 1 noname 0.0579 38 H14 4.0447 -1.6477 3.4167 H 1 noname 0.0890 39 H15 6.3249 -0.1637 5.2329 H 1 noname 0.0437 40 H16 5.6051 -1.4546 4.2410 H 1 noname 0.0437 41 H17 7.1454 -0.7095 3.7506 H 1 noname 0.0437 42 H18 4.8806 3.2595 2.1087 H 1 noname 0.0889 43 H19 7.8490 3.8676 3.5194 H 1 noname 0.2598 44 H20 6.9993 2.2462 4.5626 H 1 noname 0.2792 @BOND 1 1 12 1 2 1 19 1 3 2 17 1 4 2 18 1 5 3 19 2 6 4 11 1 7 4 43 1 8 5 11 2 9 6 13 1 10 6 14 1 11 6 15 1 12 7 8 1 13 7 16 1 14 7 19 1 15 8 20 2 16 9 21 1 17 9 22 1 18 9 23 1 19 10 21 2 20 10 24 1 21 11 22 1 22 11 44 1 23 12 13 1 24 12 16 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 17 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 28 1 33 15 29 1 34 16 32 1 35 16 33 1 36 17 36 1 37 17 37 1 38 18 34 1 39 18 35 1 40 20 21 1 41 20 38 1 42 22 24 2 43 23 39 1 44 23 40 1 45 23 41 1 46 24 42 1 @SUBSTRUCTURE 1 noname 1