@MOLECULE 109374188 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 9.5739 -0.9803 -3.9727 O.3 1 noname -0.2189 2 O2 8.3122 -2.7143 -4.5352 O.2 1 noname -0.2559 3 C1 3.7697 -2.2359 -2.1717 C.3 1 noname -0.0533 4 C2 2.6777 -1.6249 -1.2981 C.3 1 noname -0.0530 5 C3 4.9757 -1.2788 -2.2128 C.3 1 noname -0.0528 6 C4 1.4746 -2.5852 -1.2131 C.3 1 noname -0.0498 7 C5 6.0667 -1.9132 -3.0818 C.3 1 noname -0.0439 8 C6 0.4288 -1.9553 -0.2798 C.3 1 noname -0.0350 9 C7 7.3014 -1.0004 -3.1700 C.3 1 noname 0.0335 10 C8 -0.7955 -2.7247 -0.3080 C.2 1 noname -0.0870 11 C9 -1.9900 -2.3027 -0.7536 C.2 1 noname -0.0859 12 C10 8.3891 -1.6156 -3.9512 C.2 1 noname 0.1348 13 C11 -2.3058 -0.9697 -1.2795 C.3 1 noname -0.0169 14 C12 -0.5625 1.5528 -3.8034 C.3 1 noname -0.0498 15 C13 -0.4966 0.0253 -3.6418 C.3 1 noname -0.0350 16 C14 0.7802 2.1988 -3.4611 C.3 1 noname -0.0532 17 C15 -2.5560 -1.0456 -2.7177 C.2 1 noname -0.0859 18 C16 -1.7980 -0.5883 -3.7485 C.2 1 noname -0.0870 19 C17 0.7329 3.6672 -3.8919 C.3 1 noname -0.0561 20 C18 2.0714 4.3296 -3.5565 C.3 1 noname -0.0654 21 H1 3.3845 -2.3992 -3.1868 H 1 noname 0.0266 22 H2 4.0698 -3.2037 -1.7507 H 1 noname 0.0266 23 H3 2.3851 -0.6568 -1.7378 H 1 noname 0.0267 24 H4 3.0735 -1.4308 -0.2940 H 1 noname 0.0267 25 H5 4.6707 -0.3152 -2.6361 H 1 noname 0.0267 26 H6 5.3494 -1.1148 -1.1953 H 1 noname 0.0267 27 H7 1.0737 -2.7127 -2.2235 H 1 noname 0.0270 28 H8 1.8004 -3.5625 -0.8547 H 1 noname 0.0270 29 H9 5.6646 -2.0870 -4.0841 H 1 noname 0.0272 30 H10 6.3447 -2.8773 -2.6418 H 1 noname 0.0272 31 H11 0.3553 -0.9332 -0.6225 H 1 noname 0.0309 32 H12 0.8191 -1.9148 0.7436 H 1 noname 0.0309 33 H13 7.0225 -0.0293 -3.5893 H 1 noname 0.0372 34 H14 7.6813 -0.8278 -2.1615 H 1 noname 0.0372 35 H15 -0.7270 -3.6597 0.0152 H 1 noname 0.0572 36 H16 -2.7203 -2.9814 -0.7293 H 1 noname 0.0575 37 H17 -3.2032 -0.5942 -0.7503 H 1 noname 0.0353 38 H18 -1.5461 -0.2084 -1.0786 H 1 noname 0.0353 39 H19 -1.3362 1.9544 -3.1490 H 1 noname 0.0270 40 H20 -0.8732 1.8209 -4.8131 H 1 noname 0.0270 41 H21 -0.0579 -0.2192 -2.6743 H 1 noname 0.0309 42 H22 0.1495 -0.3177 -4.4498 H 1 noname 0.0309 43 H23 0.9475 2.1410 -2.3856 H 1 noname 0.0266 44 H24 1.6032 1.7187 -3.9905 H 1 noname 0.0266 45 H25 -3.3911 -1.4838 -3.0162 H 1 noname 0.0575 46 H26 -2.1353 -0.7024 -4.6806 H 1 noname 0.0572 47 H27 -0.0688 4.1770 -3.3575 H 1 noname 0.0264 48 H28 0.5586 3.7278 -4.9662 H 1 noname 0.0264 49 H29 2.0452 5.3760 -3.8606 H 1 noname 0.0230 50 H30 2.2485 4.2675 -2.4828 H 1 noname 0.0230 51 H31 2.8736 3.8169 -4.0873 H 1 noname 0.0230 52 H32 10.3093 -1.4193 -4.4483 H 1 noname 0.2213 @BOND 1 1 12 1 2 1 52 1 3 2 12 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 10 1 21 8 31 1 22 8 32 1 23 9 12 1 24 9 33 1 25 9 34 1 26 10 11 2 27 10 35 1 28 11 13 1 29 11 36 1 30 13 17 1 31 13 37 1 32 13 38 1 33 14 15 1 34 14 16 1 35 14 39 1 36 14 40 1 37 15 18 1 38 15 41 1 39 15 42 1 40 16 19 1 41 16 43 1 42 16 44 1 43 17 18 2 44 17 45 1 45 18 46 1 46 19 20 1 47 19 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 20 51 1 @SUBSTRUCTURE 1 noname 1