@MOLECULE 76959100 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2558 2.3886 4.1735 O.3 1 noname -0.3710 2 O2 0.6633 1.4001 6.6566 O.3 1 noname -0.1998 3 O3 -1.6440 -0.4205 -2.6851 O.3 1 noname -0.2057 4 O4 2.6029 2.2958 7.2202 O.2 1 noname -0.2533 5 O5 -2.0561 1.0985 -4.3599 O.2 1 noname -0.2599 6 O6 -1.4000 6.7119 6.3656 O.3 1 noname -0.2188 7 O7 0.7272 6.5766 7.0933 O.2 1 noname -0.2558 8 C1 -1.3705 1.2199 2.6916 C.2 1 noname 0.0145 9 C2 -1.5221 0.5903 3.9251 C.2 1 noname 0.0286 10 C3 -0.8232 1.3492 4.8649 C.2 1 noname 0.0443 11 C4 -0.7069 1.1990 6.3457 C.3 1 noname 0.1114 12 C5 -0.5741 2.3439 2.8537 C.2 1 noname 0.0377 13 C6 -1.8320 0.8814 1.4119 C.2 1 noname -0.0157 14 C7 -1.4448 1.6162 0.2596 C.2 1 noname -0.0308 15 C8 -0.2326 3.1672 1.7392 C.2 1 noname -0.0002 16 C9 -2.3017 -0.6410 4.1239 C.3 1 noname 0.0189 17 C10 -1.6875 1.0785 -1.0112 C.2 1 noname 0.0081 18 C11 -0.6788 2.8049 0.4451 C.2 1 noname -0.0272 19 C12 -1.1629 -0.0918 7.0809 C.3 1 noname -0.0318 20 C13 -1.7067 -0.3596 -1.2709 C.3 1 noname 0.0826 21 C14 -1.7911 1.7429 -2.1637 C.2 1 noname 0.0722 22 C15 1.4067 2.5257 6.9366 C.2 1 noname 0.1430 23 C16 1.0608 3.9768 6.9571 C.3 1 noname 0.0430 24 C17 -1.8329 0.8277 -3.1593 C.2 1 noname 0.0998 25 C18 -0.3082 4.5429 6.5353 C.3 1 noname 0.0428 26 C19 -0.2994 5.9958 6.6794 C.2 1 noname 0.1350 27 H1 -1.2388 2.0243 6.7754 H 1 noname 0.0680 28 H2 -2.4060 0.0468 1.3111 H 1 noname 0.0636 29 H3 0.3504 4.0036 1.8234 H 1 noname 0.0650 30 H4 -3.3371 -0.4667 3.8311 H 1 noname 0.0280 31 H5 -2.2647 -0.9287 5.1746 H 1 noname 0.0280 32 H6 -1.8810 -1.4399 3.5133 H 1 noname 0.0280 33 H7 -0.4030 3.3810 -0.3716 H 1 noname 0.0629 34 H8 -2.2147 -0.2802 6.8656 H 1 noname 0.0261 35 H9 -1.0291 0.0355 8.1552 H 1 noname 0.0261 36 H10 -0.5649 -0.9360 6.7377 H 1 noname 0.0261 37 H11 -2.6542 -0.7776 -0.9310 H 1 noname 0.0625 38 H12 -0.9226 -0.9058 -0.7465 H 1 noname 0.0625 39 H13 -1.7960 2.7444 -2.2790 H 1 noname 0.0690 40 H14 1.3518 4.4062 7.9157 H 1 noname 0.0378 41 H15 1.8073 4.4622 6.3283 H 1 noname 0.0378 42 H16 -1.0873 4.1196 7.1692 H 1 noname 0.0378 43 H17 -0.5044 4.2821 5.4953 H 1 noname 0.0378 44 H18 -1.3094 7.6300 6.0351 H 1 noname 0.2213 @BOND 1 1 10 1 2 1 12 1 3 11 2 1 4 2 22 1 5 3 20 1 6 3 24 1 7 4 22 2 8 5 24 2 9 6 26 1 10 6 44 1 11 7 26 2 12 8 9 1 13 8 12 2 14 8 13 1 15 9 10 2 16 9 16 1 17 10 11 1 18 11 19 1 19 11 27 1 20 12 15 1 21 13 14 2 22 13 28 1 23 14 17 1 24 14 18 1 25 15 18 2 26 15 29 1 27 16 30 1 28 16 31 1 29 16 32 1 30 17 20 1 31 17 21 2 32 18 33 1 33 19 34 1 34 19 35 1 35 19 36 1 36 20 37 1 37 20 38 1 38 21 24 1 39 21 39 1 40 22 23 1 41 23 25 1 42 23 40 1 43 23 41 1 44 25 26 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1