@MOLECULE 71587198 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9385 -4.7986 -0.2160 O.3 1 noname -0.2179 2 O2 -2.9810 -4.7522 -1.1638 O.2 1 noname -0.2546 3 O3 -1.4150 5.6098 -0.7942 O.3 1 noname -0.2775 4 C1 -0.9772 -1.9920 -1.1816 C.3 1 noname -0.0104 5 C2 -2.1333 -2.6885 -0.4281 C.3 1 noname 0.0515 6 C3 -3.4969 -2.1811 -0.9669 C.3 1 noname -0.0364 7 C4 -1.1866 -0.5424 -1.2840 C.2 1 noname -0.0545 8 C5 -3.6332 -0.6117 -0.9793 C.3 1 noname -0.0265 9 C6 -2.3592 0.1275 -1.1418 C.2 1 noname -0.0473 10 C7 -0.8497 -2.5893 -2.5844 C.3 1 noname -0.0579 11 C8 -0.0299 0.2502 -1.5642 C.3 1 noname -0.0340 12 C9 -2.0404 -4.1326 -0.6220 C.2 1 noname 0.1367 13 C10 -2.2568 1.5192 -1.0791 C.2 1 noname -0.0544 14 C11 0.1334 0.3969 -3.0784 C.3 1 noname -0.0616 15 C12 -1.5071 2.0438 0.0366 C.2 1 noname -0.0396 16 C13 -2.7601 2.4271 -2.0831 C.2 1 noname -0.0396 17 C14 -1.2029 3.4279 0.1543 C.2 1 noname -0.0274 18 C15 -2.4848 3.8287 -1.9857 C.2 1 noname -0.0274 19 C16 -1.6989 4.2924 -0.8731 C.2 1 noname 0.0001 20 C17 -0.1964 5.8729 -1.4741 C.3 1 noname 0.0423 21 H1 -0.0189 -2.2364 -0.7232 H 1 noname 0.0354 22 H2 -2.0649 -2.3992 0.6206 H 1 noname 0.0415 23 H3 -4.3044 -2.6112 -0.3745 H 1 noname 0.0278 24 H4 -3.5564 -2.5109 -2.0041 H 1 noname 0.0278 25 H5 -4.3288 -0.3137 -1.7637 H 1 noname 0.0316 26 H6 -4.0694 -0.2574 -0.0453 H 1 noname 0.0316 27 H7 -0.0345 -2.0982 -3.1157 H 1 noname 0.0237 28 H8 -1.7815 -2.4386 -3.1295 H 1 noname 0.0237 29 H9 -0.6423 -3.6566 -2.5073 H 1 noname 0.0237 30 H10 -0.1473 1.2360 -1.1142 H 1 noname 0.0310 31 H11 0.8529 -0.2359 -1.1490 H 1 noname 0.0310 32 H12 1.0151 1.0011 -3.2919 H 1 noname 0.0234 33 H13 -0.7494 0.8830 -3.4936 H 1 noname 0.0234 34 H14 0.2508 -0.5889 -3.5283 H 1 noname 0.0234 35 H15 -1.1859 1.4030 0.7623 H 1 noname 0.0629 36 H16 -3.3124 2.0694 -2.8625 H 1 noname 0.0629 37 H17 -0.6531 -5.6079 -0.6892 H 1 noname 0.2213 38 H18 -0.6558 3.7886 0.9359 H 1 noname 0.0650 39 H19 -2.8364 4.4812 -2.6865 H 1 noname 0.0650 40 H20 0.0329 6.9366 -1.4104 H 1 noname 0.0535 41 H21 -0.2946 5.5844 -2.5206 H 1 noname 0.0535 42 H22 0.6080 5.2996 -1.0131 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 37 1 3 2 12 2 4 3 19 1 5 3 20 1 6 4 5 1 7 4 7 1 8 4 10 1 9 4 21 1 10 5 6 1 11 5 12 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 2 17 7 11 1 18 8 9 1 19 8 25 1 20 8 26 1 21 9 13 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 14 1 26 11 30 1 27 11 31 1 28 13 15 2 29 13 16 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 17 1 34 15 35 1 35 16 18 2 36 16 36 1 37 17 19 2 38 17 38 1 39 18 19 1 40 18 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @SUBSTRUCTURE 1 noname 1