@MOLECULE 88131335 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 6.1691 -3.2443 -1.6574 O.2 1 noname -0.3066 2 C1 1.9529 -1.1415 -0.5649 C.3 1 noname -0.0494 3 C2 1.3225 -0.2133 0.4753 C.3 1 noname -0.0350 4 C3 3.4263 -1.3678 -0.2202 C.3 1 noname -0.0464 5 C4 -1.9840 2.0787 -1.7972 C.3 1 noname -0.0501 6 C5 -1.8768 1.4392 -0.4114 C.3 1 noname -0.0350 7 C6 -3.4574 2.3049 -2.1419 C.3 1 noname -0.0559 8 C7 -0.0546 -0.0019 0.1531 C.2 1 noname -0.0885 9 C8 -0.4997 1.2278 -0.0893 C.2 1 noname -0.0885 10 C9 4.0567 -2.2960 -1.2603 C.3 1 noname 0.0030 11 C10 -3.5646 2.9444 -3.5277 C.3 1 noname -0.0654 12 C11 5.4627 -2.5119 -0.9314 C.2 1 noname 0.1230 13 H1 1.4287 -2.0972 -0.5642 H 1 noname 0.0270 14 H2 1.8765 -0.6860 -1.5522 H 1 noname 0.0270 15 H3 1.3989 -0.6688 1.4625 H 1 noname 0.0309 16 H4 1.8467 0.7424 0.4745 H 1 noname 0.0309 17 H5 3.5027 -1.8233 0.7671 H 1 noname 0.0271 18 H6 3.9505 -0.4121 -0.2209 H 1 noname 0.0271 19 H7 -1.5349 1.4174 -2.5382 H 1 noname 0.0269 20 H8 -1.4598 3.0344 -1.7980 H 1 noname 0.0269 21 H9 -2.4010 0.4836 -0.4107 H 1 noname 0.0309 22 H10 -2.3259 2.1005 0.3296 H 1 noname 0.0309 23 H11 -3.9816 1.3492 -2.1412 H 1 noname 0.0264 24 H12 -3.9065 2.9662 -1.4009 H 1 noname 0.0264 25 H13 -0.6767 -0.7708 0.1105 H 1 noname 0.0572 26 H14 0.1224 1.9968 -0.0466 H 1 noname 0.0572 27 H15 3.5325 -3.2517 -1.2596 H 1 noname 0.0343 28 H16 3.9803 -1.8404 -2.2476 H 1 noname 0.0343 29 H17 -4.6143 3.1055 -3.7733 H 1 noname 0.0230 30 H18 -3.1155 2.2831 -4.2687 H 1 noname 0.0230 31 H19 -3.0404 3.9000 -3.5285 H 1 noname 0.0230 32 H20 5.8685 -2.0650 -0.1092 H 1 noname 0.1041 @BOND 1 1 12 2 2 2 3 1 3 2 4 1 4 2 13 1 5 2 14 1 6 3 8 1 7 3 15 1 8 3 16 1 9 4 10 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 19 1 15 5 20 1 16 6 9 1 17 6 21 1 18 6 22 1 19 7 11 1 20 7 23 1 21 7 24 1 22 8 9 2 23 8 25 1 24 9 26 1 25 10 12 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 11 31 1 31 12 32 1 @SUBSTRUCTURE 1 noname 1