@MOLECULE 90479219 41 46 1 SMALL USER_CHARGES @ATOM 1 O1 -4.1886 2.7660 0.5427 O.3 1 noname 0.0000 2 O2 -2.9720 4.4574 1.6938 O.3 1 noname 0.0000 3 O3 -0.9168 -5.9546 -2.0804 O.3 1 noname 0.0000 4 O4 1.4679 -6.0071 -2.3475 O.3 1 noname 0.0000 5 N1 1.1383 -0.2408 -0.3037 N.2 1 noname 0.0000 6 C1 -0.2254 -0.0641 -0.4750 C.2 1 noname 0.0000 7 C2 1.9991 0.7723 0.2571 C.3 1 noname 0.0000 8 C3 1.3582 2.0422 0.8723 C.3 1 noname 0.0000 9 C4 -0.8531 1.1646 -0.0014 C.2 1 noname 0.0000 10 C5 -0.1144 2.1612 0.7216 C.2 1 noname 0.0000 11 C6 -0.9301 -1.1209 -1.0377 C.2 1 noname 0.0000 12 C7 -0.3023 -2.3663 -1.3091 C.2 1 noname 0.0000 13 C8 1.1125 -2.4343 -1.2254 C.2 1 noname 0.0000 14 C9 1.7619 -1.3348 -0.6779 C.2 1 noname 0.0000 15 C10 -2.2451 1.5033 -0.1398 C.2 1 noname 0.0000 16 C11 -0.7447 3.3108 1.3174 C.2 1 noname 0.0000 17 C12 -2.8706 2.5501 0.5302 C.2 1 noname 0.0000 18 C13 -2.1470 3.4735 1.2354 C.2 1 noname 0.0000 19 C14 -0.9800 -3.6010 -1.6005 C.2 1 noname 0.0000 20 C15 -2.3257 -1.1684 -1.3976 C.3 1 noname 0.0000 21 C16 1.7913 -3.6238 -1.6219 C.2 1 noname 0.0000 22 C17 -0.3107 -4.7839 -1.8555 C.2 1 noname 0.0000 23 C18 1.0588 -4.7913 -1.9414 C.2 1 noname 0.0000 24 C19 -4.2712 4.0147 1.2451 C.3 1 noname 0.0000 25 C20 0.2428 -6.7725 -2.2547 C.3 1 noname 0.0000 26 H1 2.6274 0.3482 1.0650 H 1 noname 0.0000 27 H2 2.7011 1.1150 -0.5268 H 1 noname 0.0000 28 H3 1.6084 2.0729 1.9455 H 1 noname 0.0000 29 H4 1.8277 2.9138 0.3949 H 1 noname 0.0000 30 H5 2.7560 -1.4532 -0.5608 H 1 noname 0.0000 31 H6 -2.8979 1.0401 -0.7539 H 1 noname 0.0000 32 H7 -0.1722 4.0460 1.7732 H 1 noname 0.0000 33 H8 -1.9824 -3.6885 -1.6525 H 1 noname 0.0000 34 H9 -2.9261 -1.3089 -0.4969 H 1 noname 0.0000 35 H10 -2.6084 -0.2329 -1.8804 H 1 noname 0.0000 36 H11 -2.5141 -2.0422 -2.0214 H 1 noname 0.0000 37 H12 2.8080 -3.6520 -1.6549 H 1 noname 0.0000 38 H13 -4.9343 3.9058 2.1033 H 1 noname 0.0000 39 H14 -4.6663 4.7930 0.5922 H 1 noname 0.0000 40 H15 0.1263 -7.3818 -3.1510 H 1 noname 0.0000 41 H16 0.3275 -7.3855 -1.3575 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 24 1 3 2 18 1 4 2 24 1 5 3 22 1 6 3 25 1 7 4 23 1 8 4 25 1 9 5 6 1 10 5 7 1 11 5 14 2 12 6 9 1 13 6 11 2 14 7 8 1 15 7 26 1 16 7 27 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 10 1 21 9 15 2 22 10 16 2 23 11 12 1 24 11 20 1 25 12 13 1 26 12 19 2 27 13 14 1 28 13 21 2 29 14 30 1 30 15 17 1 31 15 31 1 32 16 18 1 33 16 32 1 34 17 18 2 35 19 22 1 36 19 33 1 37 20 34 1 38 20 35 1 39 20 36 1 40 21 23 1 41 21 37 1 42 22 23 2 43 24 38 1 44 24 39 1 45 25 40 1 46 25 41 1 @SUBSTRUCTURE 1 noname 1