@MOLECULE 76958332 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 4.0323 -1.2739 0.0059 O.3 1 noname -0.2018 2 O2 5.8341 -1.4368 1.2874 O.2 1 noname -0.2527 3 C1 2.0837 -0.2400 -1.1596 C.3 1 noname -0.0083 4 C2 2.9743 -1.5697 -0.9421 C.3 1 noname 0.0755 5 C3 2.8258 1.0409 -1.6580 C.3 1 noname -0.0437 6 C4 0.8575 -0.4069 -2.1292 C.3 1 noname -0.0292 7 C5 3.2141 0.9891 -3.1677 C.3 1 noname -0.0319 8 C6 2.3514 0.1508 -4.0177 C.2 1 noname -0.0800 9 C7 1.2309 -0.4396 -3.5329 C.2 1 noname -0.0824 10 C8 2.0390 -2.6356 -0.2480 C.3 1 noname -0.0352 11 C9 3.5923 -2.1095 -2.2843 C.3 1 noname -0.0352 12 C10 2.7951 -0.1401 -5.3780 C.3 1 noname -0.0439 13 C11 5.0723 -2.0484 0.4977 C.2 1 noname 0.1431 14 C12 5.3484 -3.4845 0.1439 C.3 1 noname 0.0395 15 C13 6.6618 -3.6186 -0.6466 C.3 1 noname -0.0534 16 C14 5.4246 -4.4350 1.3438 C.3 1 noname -0.0534 17 H1 1.6601 0.0304 -0.1817 H 1 noname 0.0335 18 H2 2.1518 1.8963 -1.5314 H 1 noname 0.0274 19 H3 3.6994 1.2450 -1.0385 H 1 noname 0.0274 20 H4 0.1537 0.4216 -2.0034 H 1 noname 0.0313 21 H5 0.3004 -1.3133 -1.8836 H 1 noname 0.0313 22 H6 3.2143 1.9969 -3.5735 H 1 noname 0.0312 23 H7 4.2492 0.6547 -3.2339 H 1 noname 0.0312 24 H8 0.6728 -0.9986 -4.1302 H 1 noname 0.0575 25 H9 1.2925 -3.0286 -0.9315 H 1 noname 0.0260 26 H10 1.4849 -2.2156 0.5966 H 1 noname 0.0260 27 H11 2.8365 -2.1926 -3.0423 H 1 noname 0.0260 28 H12 4.3392 -1.3978 -2.6040 H 1 noname 0.0260 29 H13 4.0684 -3.0802 -2.2866 H 1 noname 0.0260 30 H14 2.5658 -3.5026 0.1488 H 1 noname 0.0260 31 H15 2.9219 0.7894 -5.9282 H 1 noname 0.0276 32 H16 2.1082 -0.7770 -5.9418 H 1 noname 0.0276 33 H17 3.7524 -0.6656 -5.3435 H 1 noname 0.0276 34 H18 4.5584 -3.9139 -0.4704 H 1 noname 0.0403 35 H19 5.6267 -5.4472 0.9933 H 1 noname 0.0238 36 H20 4.4762 -4.4191 1.8808 H 1 noname 0.0238 37 H21 6.2251 -4.1149 2.0107 H 1 noname 0.0238 38 H22 6.8350 -4.6673 -0.8882 H 1 noname 0.0238 39 H23 6.5921 -3.0402 -1.5679 H 1 noname 0.0238 40 H24 7.4887 -3.2433 -0.0437 H 1 noname 0.0238 @BOND 1 1 4 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 5 1 6 3 6 1 7 3 17 1 8 4 10 1 9 4 11 1 10 5 7 1 11 5 18 1 12 5 19 1 13 6 9 1 14 6 20 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 2 20 8 12 1 21 9 24 1 22 10 25 1 23 10 26 1 24 10 30 1 25 11 27 1 26 11 28 1 27 11 29 1 28 12 31 1 29 12 32 1 30 12 33 1 31 13 14 1 32 14 15 1 33 14 16 1 34 14 34 1 35 15 38 1 36 15 39 1 37 15 40 1 38 16 35 1 39 16 36 1 40 16 37 1 @SUBSTRUCTURE 1 noname 1