@MOLECULE 71587572 51 51 1 SMALL USER_CHARGES @ATOM 1 O1 4.1603 -7.5363 4.5599 O.3 1 noname -0.3423 2 O2 5.6302 -9.0619 5.3681 O.3 1 noname -0.3476 3 O3 4.0942 -4.7534 4.9477 O.3 1 noname -0.2051 4 O4 9.6662 -0.8082 3.0183 O.3 1 noname -0.3930 5 O5 3.4956 -2.7543 4.1004 O.2 1 noname -0.2540 6 C1 4.5229 -6.9666 5.7984 C.3 1 noname 0.1084 7 C2 4.3350 -8.9205 4.8203 C.3 1 noname 0.1632 8 C3 8.3916 -1.3548 2.7130 C.3 1 noname 0.0541 9 C4 8.5594 -2.5358 1.7549 C.3 1 noname -0.0270 10 C5 5.6564 -7.9066 6.2021 C.3 1 noname 0.0788 11 C6 7.7206 -1.8347 4.0015 C.3 1 noname -0.0265 12 C7 9.2304 -2.0559 0.4664 C.3 1 noname -0.0508 13 C8 6.3474 -2.4237 3.6726 C.3 1 noname -0.0415 14 C9 5.0829 -5.5614 5.5690 C.3 1 noname 0.0850 15 C10 9.3982 -3.2369 -0.4917 C.3 1 noname -0.0534 16 C11 4.2486 -9.7014 3.5074 C.3 1 noname -0.0107 17 C12 3.3083 -9.3572 5.8672 C.3 1 noname -0.0107 18 C13 5.6764 -2.9036 4.9612 C.3 1 noname 0.0338 19 C14 10.0692 -2.7570 -1.7802 C.3 1 noname -0.0561 20 C15 4.3659 -3.4656 4.6473 C.2 1 noname 0.1407 21 C16 10.2369 -3.9380 -2.7383 C.3 1 noname -0.0654 22 H1 3.6979 -7.0364 6.5073 H 1 noname 0.0653 23 H2 7.7718 -0.5911 2.2433 H 1 noname 0.0600 24 H3 7.5810 -2.9554 1.5206 H 1 noname 0.0293 25 H4 9.1792 -3.2996 2.2247 H 1 noname 0.0293 26 H5 5.5270 -8.2062 7.2421 H 1 noname 0.0595 27 H6 6.6286 -7.4296 6.0781 H 1 noname 0.0595 28 H7 7.6011 -0.9934 4.6841 H 1 noname 0.0293 29 H8 8.3405 -2.5985 4.4713 H 1 noname 0.0293 30 H9 8.6106 -1.2922 -0.0034 H 1 noname 0.0267 31 H10 10.2087 -1.6363 0.7007 H 1 noname 0.0267 32 H11 5.7275 -1.6600 3.2029 H 1 noname 0.0273 33 H12 6.4669 -3.2651 2.9901 H 1 noname 0.0273 34 H13 5.3631 -5.1212 6.5260 H 1 noname 0.0601 35 H14 5.9607 -5.6207 4.9255 H 1 noname 0.0601 36 H15 8.4198 -3.6565 -0.7260 H 1 noname 0.0266 37 H16 10.0180 -4.0006 -0.0220 H 1 noname 0.0266 38 H17 4.3828 -10.7645 3.7074 H 1 noname 0.0285 39 H18 3.2722 -9.5380 3.0511 H 1 noname 0.0285 40 H19 5.0290 -9.3581 2.8284 H 1 noname 0.0285 41 H20 3.4320 -10.4197 6.0764 H 1 noname 0.0285 42 H21 2.3027 -9.1763 5.4874 H 1 noname 0.0285 43 H22 3.4586 -8.7865 6.7836 H 1 noname 0.0285 44 H23 5.5568 -2.0622 5.6437 H 1 noname 0.0372 45 H24 6.2962 -3.6673 5.4309 H 1 noname 0.0372 46 H25 9.4493 -1.9933 -2.2500 H 1 noname 0.0264 47 H26 11.0475 -2.3374 -1.5459 H 1 noname 0.0264 48 H27 9.5587 -0.0518 3.6320 H 1 noname 0.2104 49 H28 10.7149 -3.5961 -3.6563 H 1 noname 0.0230 50 H29 9.2586 -4.3576 -2.9727 H 1 noname 0.0230 51 H30 10.8567 -4.7017 -2.2686 H 1 noname 0.0230 @BOND 1 1 6 1 2 1 7 1 3 2 7 1 4 2 10 1 5 3 14 1 6 3 20 1 7 4 8 1 8 4 48 1 9 5 20 2 10 6 10 1 11 6 14 1 12 6 22 1 13 7 16 1 14 7 17 1 15 8 9 1 16 8 11 1 17 8 23 1 18 9 12 1 19 9 24 1 20 9 25 1 21 10 26 1 22 10 27 1 23 11 13 1 24 11 28 1 25 11 29 1 26 12 15 1 27 12 30 1 28 12 31 1 29 13 18 1 30 13 32 1 31 13 33 1 32 14 34 1 33 14 35 1 34 15 19 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 17 43 1 43 18 20 1 44 18 44 1 45 18 45 1 46 19 21 1 47 19 46 1 48 19 47 1 49 21 49 1 50 21 50 1 51 21 51 1 @SUBSTRUCTURE 1 noname 1