@MOLECULE 92135841 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4640 -1.9591 -3.3455 O.3 1 noname 0.0000 2 N1 -0.2483 -0.2102 -0.3372 N.3 1 noname 0.0000 3 N2 3.2549 -0.8005 0.7821 N.3 1 noname 0.0000 4 N3 -1.9153 2.9708 0.6504 N.3 1 noname 0.0000 5 C1 1.0933 0.1340 0.1310 C.3 1 noname 0.0000 6 C2 -1.0318 1.0117 -0.5118 C.3 1 noname 0.0000 7 C3 -0.1528 -0.9147 -1.6147 C.3 1 noname 0.0000 8 C4 -0.9017 -1.0717 0.6468 C.3 1 noname 0.0000 9 C5 1.9133 -1.1447 0.3138 C.3 1 noname 0.0000 10 C6 -1.1318 1.7490 0.8251 C.3 1 noname 0.0000 11 C7 -1.5567 -1.2748 -2.1047 C.3 1 noname 0.0000 12 H1 1.0221 0.6592 1.0835 H 1 noname 0.0000 13 H2 1.5805 0.7763 -0.6026 H 1 noname 0.0000 14 H3 -2.0320 0.7551 -0.8609 H 1 noname 0.0000 15 H4 -0.5446 1.6540 -1.2454 H 1 noname 0.0000 16 H5 0.3344 -0.2724 -2.3483 H 1 noname 0.0000 17 H6 0.4314 -1.8256 -1.4844 H 1 noname 0.0000 18 H7 -1.9019 -1.3283 0.2977 H 1 noname 0.0000 19 H8 -0.9729 -0.5465 1.5992 H 1 noname 0.0000 20 H9 -0.3175 -1.9827 0.7770 H 1 noname 0.0000 21 H10 1.4261 -1.7870 1.0474 H 1 noname 0.0000 22 H11 1.9845 -1.6699 -0.6386 H 1 noname 0.0000 23 H12 -1.6190 1.1066 1.5587 H 1 noname 0.0000 24 H13 -0.1316 2.0055 1.1742 H 1 noname 0.0000 25 H14 -2.1409 -0.3639 -2.2349 H 1 noname 0.0000 26 H15 -2.0439 -1.9171 -1.3711 H 1 noname 0.0000 27 H16 -1.9821 3.4633 1.5434 H 1 noname 0.0000 28 H17 -2.8532 2.7302 0.3231 H 1 noname 0.0000 29 H18 3.8026 -1.6547 0.9042 H 1 noname 0.0000 30 H19 3.1881 -0.3081 1.6751 H 1 noname 0.0000 31 H20 -2.3632 -2.1898 -3.6593 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 31 1 3 2 5 1 4 2 6 1 5 2 7 1 6 2 8 1 7 3 9 1 8 3 29 1 9 3 30 1 10 4 10 1 11 4 27 1 12 4 28 1 13 5 9 1 14 5 12 1 15 5 13 1 16 6 10 1 17 6 14 1 18 6 15 1 19 7 11 1 20 7 16 1 21 7 17 1 22 8 18 1 23 8 19 1 24 8 20 1 25 9 21 1 26 9 22 1 27 10 23 1 28 10 24 1 29 11 25 1 30 11 26 1 @SUBSTRUCTURE 1 noname 1