@MOLECULE 101301308 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.2723 -0.0317 0.0408 O.3 1 noname -0.3540 2 O2 -1.8932 0.0577 -7.5551 O.2 1 noname -0.2973 3 O3 2.3658 0.6492 2.3889 O.3 1 noname -0.3857 4 O4 -0.8930 -1.1391 1.9521 O.2 1 noname -0.2890 5 O5 1.3550 2.3205 4.8463 O.3 1 noname -0.3918 6 C1 -1.8065 -0.2761 -3.4181 C.3 1 noname -0.0217 7 C2 -1.7039 -1.6151 -4.3080 C.3 1 noname -0.0230 8 C3 -1.0230 -0.5848 -2.0496 C.3 1 noname -0.0115 9 C4 -0.0857 0.3837 0.2719 C.3 1 noname 0.1603 10 C5 -0.9558 0.5964 -1.0005 C.3 1 noname -0.0065 11 C6 -2.1850 -1.4695 -5.7774 C.3 1 noname 0.0267 12 C7 -1.2317 0.9889 -4.1674 C.3 1 noname -0.0400 13 C8 -2.2508 -2.9021 -3.6338 C.3 1 noname -0.0452 14 C9 1.0978 1.3282 0.4548 C.3 1 noname 0.1253 15 C10 -1.5650 -1.8742 -1.5201 C.2 1 noname -0.0825 16 C11 -1.4680 -3.0914 -2.3103 C.3 1 noname -0.0317 17 C12 -3.2921 0.1579 -3.1530 C.3 1 noname -0.0588 18 C13 -0.7617 0.7647 -5.6358 C.3 1 noname 0.0072 19 C14 -1.6253 -0.2125 -6.3658 C.2 1 noname 0.1368 20 C15 1.4897 1.6796 1.9263 C.3 1 noname 0.1073 21 C16 -0.7015 0.0445 1.6022 C.2 1 noname 0.1131 22 C17 -1.7052 -2.6720 -6.5926 C.3 1 noname -0.0527 23 C18 -3.7087 -1.4022 -5.8990 C.3 1 noname -0.0527 24 C19 0.2951 1.7770 2.8210 C.2 1 noname 0.0028 25 C20 -0.7664 0.9795 2.5983 C.2 1 noname 0.0501 26 C21 -2.2730 -2.0754 -0.4156 C.2 1 noname -0.0905 27 C22 0.3015 2.6804 3.9648 C.3 1 noname 0.0673 28 H1 -0.6363 -1.8303 -4.4423 H 1 noname 0.0318 29 H2 0.0319 -0.7408 -2.3345 H 1 noname 0.0355 30 H3 -1.9666 0.8791 -0.7064 H 1 noname 0.0308 31 H4 -0.4943 1.3874 -1.5917 H 1 noname 0.0308 32 H5 -1.9674 1.7927 -4.1401 H 1 noname 0.0277 33 H6 -0.3508 1.3398 -3.6299 H 1 noname 0.0277 34 H7 -3.3108 -2.7749 -3.4141 H 1 noname 0.0273 35 H8 -2.1425 -3.7769 -4.2751 H 1 noname 0.0273 36 H9 1.2949 2.0528 -0.3395 H 1 noname 0.0670 37 H10 -1.8962 -3.9229 -1.7507 H 1 noname 0.0312 38 H11 -0.4269 -3.2415 -2.5960 H 1 noname 0.0312 39 H12 -3.3034 1.0652 -2.5490 H 1 noname 0.0236 40 H13 -3.7903 0.3480 -4.1037 H 1 noname 0.0236 41 H14 -3.8140 -0.6384 -2.6222 H 1 noname 0.0236 42 H15 -0.7615 1.7167 -6.1666 H 1 noname 0.0346 43 H16 0.2259 0.3115 -5.5505 H 1 noname 0.0346 44 H17 2.0797 2.6046 1.8753 H 1 noname 0.0678 45 H18 -2.0429 -2.5698 -7.6240 H 1 noname 0.0240 46 H19 -2.1146 -3.5874 -6.1653 H 1 noname 0.0240 47 H20 -3.9853 -1.3007 -6.9484 H 1 noname 0.0240 48 H21 -4.1461 -2.3150 -5.4946 H 1 noname 0.0240 49 H22 -4.0801 -0.5430 -5.3405 H 1 noname 0.0240 50 H23 -0.6163 -2.7155 -6.5695 H 1 noname 0.0240 51 H24 -1.5850 0.9787 3.1820 H 1 noname 0.0662 52 H25 -2.5180 -1.3659 0.2266 H 1 noname 0.0537 53 H26 -2.5757 -2.9980 -0.2225 H 1 noname 0.0537 54 H27 3.1622 0.6171 1.8186 H 1 noname 0.2110 55 H28 -0.6514 2.6093 4.4893 H 1 noname 0.0612 56 H29 0.4504 3.7033 3.6191 H 1 noname 0.0612 57 H30 1.3594 2.9279 5.6153 H 1 noname 0.2104 @BOND 1 1 9 1 2 1 14 1 3 2 19 2 4 20 3 1 5 3 54 1 6 4 21 2 7 5 27 1 8 5 57 1 9 6 7 1 10 6 8 1 11 6 12 1 12 6 17 1 13 7 11 1 14 7 13 1 15 7 28 1 16 8 10 1 17 8 15 1 18 8 29 1 19 9 10 1 20 9 14 1 21 9 21 1 22 10 30 1 23 10 31 1 24 11 19 1 25 11 22 1 26 11 23 1 27 12 18 1 28 12 32 1 29 12 33 1 30 13 16 1 31 13 34 1 32 13 35 1 33 14 20 1 34 14 36 1 35 15 16 1 36 15 26 2 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 18 19 1 43 18 42 1 44 18 43 1 45 20 24 1 46 20 44 1 47 21 25 1 48 22 45 1 49 22 46 1 50 22 50 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 25 2 55 24 27 1 56 25 51 1 57 26 52 1 58 26 53 1 59 27 55 1 60 27 56 1 @SUBSTRUCTURE 1 noname 1