@MOLECULE 73415960 34 34 1 SMALL USER_CHARGES @ATOM 1 O1 2.6121 -1.4958 -0.6854 O.3 1 noname -0.2032 2 O2 4.6189 -2.0417 0.0782 O.2 1 noname -0.2549 3 C1 1.3225 -0.8626 -0.9174 C.3 1 noname 0.0789 4 C2 1.5955 0.6378 -1.2041 C.3 1 noname -0.0194 5 C3 0.2929 1.4765 -1.1727 C.3 1 noname -0.0290 6 C4 0.4157 -1.0564 0.3332 C.3 1 noname -0.0050 7 C5 -0.7354 1.0625 -0.2147 C.2 1 noname -0.0751 8 C6 -0.6669 -0.0992 0.4721 C.2 1 noname -0.0784 9 C7 -1.9604 1.8847 -0.0787 C.3 1 noname -0.0260 10 C8 0.5450 -1.4670 -2.1589 C.3 1 noname -0.0348 11 C9 -3.0303 1.3491 -1.0723 C.3 1 noname -0.0590 12 C10 -1.7313 3.4171 -0.2237 C.3 1 noname -0.0590 13 C11 3.6420 -1.2696 0.2138 C.2 1 noname 0.1402 14 C12 3.7757 -0.2285 1.2579 C.3 1 noname 0.0221 15 H1 2.0472 0.7660 -2.1809 H 1 noname 0.0299 16 H2 2.3107 1.0339 -0.4906 H 1 noname 0.0299 17 H3 -0.1385 1.4720 -2.1756 H 1 noname 0.0313 18 H4 0.6025 2.4991 -0.9933 H 1 noname 0.0313 19 H5 -0.0289 -2.0455 0.3093 H 1 noname 0.0339 20 H6 0.9787 -1.0498 1.2561 H 1 noname 0.0339 21 H7 -1.3928 -0.3667 1.0813 H 1 noname 0.0576 22 H8 -2.3641 1.7623 0.9327 H 1 noname 0.0343 23 H9 -0.4418 -1.0062 -2.2888 H 1 noname 0.0260 24 H10 0.3669 -2.5310 -2.0307 H 1 noname 0.0260 25 H11 1.0836 -1.3279 -3.0825 H 1 noname 0.0260 26 H12 -2.6412 3.9723 0.0178 H 1 noname 0.0236 27 H13 -1.4243 3.6738 -1.2376 H 1 noname 0.0236 28 H14 -0.9548 3.7566 0.4598 H 1 noname 0.0236 29 H15 -3.9648 1.9004 -0.9558 H 1 noname 0.0236 30 H16 -3.2428 0.2895 -0.8960 H 1 noname 0.0236 31 H17 -2.6888 1.4574 -2.1046 H 1 noname 0.0236 32 H18 2.9478 -0.2432 1.9916 H 1 noname 0.0336 33 H19 3.8268 0.7534 0.7874 H 1 noname 0.0336 34 H20 4.7279 -0.3748 1.7677 H 1 noname 0.0336 @BOND 1 3 1 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 6 1 6 3 10 1 7 4 5 1 8 4 15 1 9 4 16 1 10 5 7 1 11 5 17 1 12 5 18 1 13 6 8 1 14 6 19 1 15 6 20 1 16 7 8 2 17 7 9 1 18 8 21 1 19 9 11 1 20 9 12 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 29 1 26 11 30 1 27 11 31 1 28 12 26 1 29 12 27 1 30 12 28 1 31 13 14 1 32 14 32 1 33 14 33 1 34 14 34 1 @SUBSTRUCTURE 1 noname 1