@MOLECULE 72941826 44 43 1 SMALL USER_CHARGES @ATOM 1 N1 -0.2483 -0.2102 -0.3372 N.3 1 noname 0.0000 2 C1 1.0933 0.1340 0.1310 C.3 1 noname 0.0000 3 C2 -1.0318 1.0117 -0.5118 C.3 1 noname 0.0000 4 C3 -0.1528 -0.9147 -1.6147 C.3 1 noname 0.0000 5 C4 -0.9017 -1.0717 0.6468 C.3 1 noname 0.0000 6 C5 1.9133 -1.1447 0.3138 C.3 1 noname 0.0000 7 C6 -1.1318 1.7490 0.8251 C.3 1 noname 0.0000 8 C7 -1.5567 -1.2748 -2.1047 C.3 1 noname 0.0000 9 C8 3.3173 -0.7845 0.8038 C.3 1 noname 0.0000 10 C9 -1.9518 3.0276 0.6423 C.3 1 noname 0.0000 11 C10 -1.4568 -2.0121 -3.4416 C.3 1 noname 0.0000 12 C11 -2.8607 -2.3723 -3.9316 C.3 1 noname 0.0000 13 C12 -2.0517 3.7649 1.9792 C.3 1 noname 0.0000 14 C13 4.1373 -2.0632 0.9866 C.3 1 noname 0.0000 15 H1 0.3344 -0.2724 -2.3483 H 1 noname 0.0000 16 H2 0.4314 -1.8256 -1.4844 H 1 noname 0.0000 17 H3 -2.0320 0.7551 -0.8609 H 1 noname 0.0000 18 H4 -0.5446 1.6540 -1.2454 H 1 noname 0.0000 19 H5 1.0221 0.6592 1.0835 H 1 noname 0.0000 20 H6 1.5805 0.7763 -0.6026 H 1 noname 0.0000 21 H7 -1.9019 -1.3283 0.2977 H 1 noname 0.0000 22 H8 -0.9729 -0.5465 1.5992 H 1 noname 0.0000 23 H9 -0.3175 -1.9827 0.7770 H 1 noname 0.0000 24 H10 -2.1409 -0.3639 -2.2349 H 1 noname 0.0000 25 H11 1.4261 -1.7870 1.0474 H 1 noname 0.0000 26 H12 1.9845 -1.6699 -0.6386 H 1 noname 0.0000 27 H13 -1.6190 1.1066 1.5587 H 1 noname 0.0000 28 H14 -2.0439 -1.9171 -1.3711 H 1 noname 0.0000 29 H15 -0.1316 2.0055 1.1742 H 1 noname 0.0000 30 H16 -0.9696 -1.3698 -4.1752 H 1 noname 0.0000 31 H17 -2.9520 2.7711 0.2932 H 1 noname 0.0000 32 H18 3.2461 -0.2593 1.7563 H 1 noname 0.0000 33 H19 3.8045 -0.1422 0.0702 H 1 noname 0.0000 34 H20 -1.4646 3.6700 -0.0913 H 1 noname 0.0000 35 H21 -0.8726 -2.9231 -3.3113 H 1 noname 0.0000 36 H22 5.1375 -1.8066 1.3357 H 1 noname 0.0000 37 H23 -2.7895 -2.8975 -4.8840 H 1 noname 0.0000 38 H24 -3.4449 -1.4613 -4.0618 H 1 noname 0.0000 39 H25 -3.3479 -3.0146 -3.1980 H 1 noname 0.0000 40 H26 -2.6359 4.6759 1.8490 H 1 noname 0.0000 41 H27 -2.5389 3.1226 2.7128 H 1 noname 0.0000 42 H28 -1.0515 4.0215 2.3283 H 1 noname 0.0000 43 H29 3.6501 -2.7055 1.7202 H 1 noname 0.0000 44 H30 4.2085 -2.5885 0.0342 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 19 1 7 2 20 1 8 3 7 1 9 3 17 1 10 3 18 1 11 4 8 1 12 4 15 1 13 4 16 1 14 5 21 1 15 5 22 1 16 5 23 1 17 6 9 1 18 6 25 1 19 6 26 1 20 7 10 1 21 7 27 1 22 7 29 1 23 8 11 1 24 8 24 1 25 8 28 1 26 9 14 1 27 9 32 1 28 9 33 1 29 10 13 1 30 10 31 1 31 10 34 1 32 11 12 1 33 11 30 1 34 11 35 1 35 12 37 1 36 12 38 1 37 12 39 1 38 13 40 1 39 13 41 1 40 13 42 1 41 14 36 1 42 14 43 1 43 14 44 1 @SUBSTRUCTURE 1 noname 1