@MOLECULE 76965643 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4186 -2.5081 0.7152 O.3 1 noname -0.2721 2 O2 -4.0042 -1.4612 0.6497 O.3 1 noname -0.2585 3 O3 -4.4160 1.2269 0.1446 O.3 1 noname -0.2655 4 N1 1.8912 0.1039 0.3526 N.3 1 noname -0.3122 5 C1 0.3595 2.0150 -0.4357 C.3 1 noname 0.0170 6 C2 -0.7367 1.0679 -0.1123 C.2 1 noname -0.0420 7 C3 -0.5281 -0.3362 0.1701 C.2 1 noname -0.0267 8 C4 1.7806 1.3786 -0.4136 C.3 1 noname -0.0004 9 C5 0.8356 -0.9042 0.0608 C.3 1 noname 0.0235 10 C6 -1.6223 -1.2020 0.4415 C.2 1 noname 0.0384 11 C7 -2.0570 1.6029 -0.1089 C.2 1 noname -0.0349 12 C8 -2.9459 -0.6559 0.4177 C.2 1 noname 0.0416 13 C9 -3.1595 0.7331 0.1509 C.2 1 noname 0.0321 14 C10 -4.4610 -2.0083 -0.5784 C.3 1 noname 0.0425 15 C11 -4.7584 1.6664 1.4507 C.3 1 noname 0.0424 16 H1 0.1769 2.4622 -1.4128 H 1 noname 0.0329 17 H2 0.2850 2.8272 0.2874 H 1 noname 0.0329 18 H3 2.1231 1.2189 -1.4360 H 1 noname 0.0431 19 H4 2.4906 2.1012 -0.0114 H 1 noname 0.0431 20 H5 0.9355 -1.7442 0.7482 H 1 noname 0.0479 21 H6 0.9309 -1.3089 -0.9468 H 1 noname 0.0479 22 H7 2.8116 -0.3106 0.1931 H 1 noname 0.1225 23 H8 -2.2129 2.5945 -0.2896 H 1 noname 0.0654 24 H9 -2.2803 -2.9467 0.8751 H 1 noname 0.2183 25 H10 -5.3155 -2.6585 -0.3911 H 1 noname 0.0535 26 H11 -4.7586 -1.2009 -1.2475 H 1 noname 0.0535 27 H12 -3.6595 -2.5854 -1.0395 H 1 noname 0.0535 28 H13 -5.7729 2.0650 1.4457 H 1 noname 0.0535 29 H14 -4.7015 0.8265 2.1433 H 1 noname 0.0535 30 H15 -4.0637 2.4449 1.7659 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 24 1 3 2 12 1 4 2 14 1 5 3 13 1 6 3 15 1 7 4 8 1 8 4 9 1 9 4 22 1 10 5 6 1 11 5 8 1 12 5 16 1 13 5 17 1 14 6 7 1 15 6 11 2 16 7 9 1 17 7 10 2 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 12 1 23 11 13 1 24 11 23 1 25 12 13 2 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 15 30 1 @SUBSTRUCTURE 1 noname 1