@MOLECULE 91810638 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.4694 -1.9714 3.8110 O.3 1 noname -0.3349 2 O2 0.2205 -2.4897 1.8836 O.3 1 noname -0.3457 3 O3 -0.2711 1.2092 7.8634 O.2 1 noname -0.2976 4 O4 -0.4584 -4.5741 4.5918 O.2 1 noname -0.2770 5 O5 2.0611 -4.7463 5.8888 O.3 1 noname -0.3883 6 O6 2.1658 6.5694 5.8612 O.2 1 noname -0.3034 7 C1 -0.5188 -1.0094 5.0381 C.3 1 noname 0.0166 8 C2 -0.6030 0.0422 3.8581 C.3 1 noname -0.0261 9 C3 0.1156 -2.2229 4.2542 C.3 1 noname 0.1637 10 C4 -1.1191 1.4740 4.2788 C.3 1 noname -0.0266 11 C5 -0.6971 -2.1842 2.9289 C.3 1 noname 0.0979 12 C6 -1.2819 -0.7545 2.7269 C.3 1 noname -0.0195 13 C7 -0.2242 1.9645 5.4975 C.3 1 noname 0.0333 14 C8 0.3910 -0.4604 6.1742 C.3 1 noname 0.0154 15 C9 -0.6078 3.4199 6.0019 C.3 1 noname 0.0172 16 C10 -1.0314 2.5223 3.1063 C.3 1 noname -0.0456 17 C11 -0.0597 0.9335 6.6627 C.2 1 noname 0.1363 18 C12 -1.9145 -1.3719 5.7034 C.3 1 noname -0.0556 19 C13 0.2134 -3.5996 4.9937 C.2 1 noname 0.1763 20 C14 -1.1093 4.0258 3.5116 C.3 1 noname -0.0304 21 C15 1.5295 -2.2344 2.3983 C.3 1 noname 0.1593 22 C16 -0.4147 4.2823 4.7896 C.2 1 noname -0.0292 23 C17 -2.0629 3.5681 6.5095 C.3 1 noname -0.0516 24 C18 0.2351 3.8158 7.1487 C.2 1 noname -0.0393 25 C19 2.4090 -3.4525 2.1037 C.3 1 noname -0.0018 26 C20 1.0893 -3.7451 6.1527 C.3 1 noname 0.1049 27 C21 0.4860 5.2818 4.7799 C.2 1 noname 0.0215 28 C22 1.1221 4.8224 7.0992 C.2 1 noname 0.0164 29 C23 1.3311 5.6401 5.9078 C.2 1 noname 0.0640 30 C24 3.8275 -3.1931 2.6151 C.3 1 noname -0.0513 31 C25 4.7064 -4.4103 2.3207 C.3 1 noname -0.0652 32 H1 0.4108 0.2447 3.4801 H 1 noname 0.0313 33 H2 -2.1713 1.3937 4.5718 H 1 noname 0.0313 34 H3 -1.5250 -2.9003 2.9329 H 1 noname 0.0640 35 H4 -2.3590 -0.7757 2.8932 H 1 noname 0.0297 36 H5 -1.0943 -0.3449 1.7343 H 1 noname 0.0297 37 H6 0.7946 2.0474 5.0902 H 1 noname 0.0398 38 H7 0.3870 -1.1577 7.0119 H 1 noname 0.0353 39 H8 1.3715 -0.3332 5.7154 H 1 noname 0.0353 40 H9 -1.8017 2.3051 2.3664 H 1 noname 0.0273 41 H10 -0.0376 2.3916 2.6782 H 1 noname 0.0273 42 H11 -1.7591 -2.0984 6.5010 H 1 noname 0.0237 43 H12 -2.5771 -1.7965 4.9492 H 1 noname 0.0237 44 H13 -2.3653 -0.4696 6.1165 H 1 noname 0.0237 45 H14 -2.1538 4.3248 3.5994 H 1 noname 0.0313 46 H15 -0.7291 4.6824 2.7290 H 1 noname 0.0313 47 H16 1.9622 -1.3723 1.8924 H 1 noname 0.0922 48 H17 -2.2321 4.5953 6.8327 H 1 noname 0.0243 49 H18 -2.7553 3.3218 5.7046 H 1 noname 0.0243 50 H19 -2.2257 2.8917 7.3486 H 1 noname 0.0243 51 H20 0.1412 3.3134 7.9966 H 1 noname 0.0586 52 H21 1.9966 -4.3282 2.6049 H 1 noname 0.0318 53 H22 2.4371 -3.6289 1.0285 H 1 noname 0.0318 54 H23 0.4975 -4.0332 7.0215 H 1 noname 0.0647 55 H24 1.5892 -2.7971 6.3517 H 1 noname 0.0647 56 H25 0.5798 5.8096 3.9476 H 1 noname 0.0663 57 H26 1.6589 5.0192 7.9074 H 1 noname 0.0660 58 H27 3.7995 -3.0167 3.6904 H 1 noname 0.0265 59 H28 4.2399 -2.3174 2.1139 H 1 noname 0.0265 60 H29 2.6491 -4.8440 6.6668 H 1 noname 0.2106 61 H30 5.7170 -4.2255 2.6851 H 1 noname 0.0230 62 H31 4.2940 -5.2860 2.8219 H 1 noname 0.0230 63 H32 4.7344 -4.5867 1.2455 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 21 1 3 2 11 1 4 2 21 1 5 3 17 2 6 4 19 2 7 5 26 1 8 5 60 1 9 6 29 2 10 7 8 1 11 7 9 1 12 7 14 1 13 7 18 1 14 8 10 1 15 8 12 1 16 8 32 1 17 9 11 1 18 9 19 1 19 10 13 1 20 10 16 1 21 10 33 1 22 11 12 1 23 11 34 1 24 12 35 1 25 12 36 1 26 13 15 1 27 13 17 1 28 13 37 1 29 14 17 1 30 14 38 1 31 14 39 1 32 15 22 1 33 15 23 1 34 15 24 1 35 16 20 1 36 16 40 1 37 16 41 1 38 18 42 1 39 18 43 1 40 18 44 1 41 19 26 1 42 20 22 1 43 20 45 1 44 20 46 1 45 21 25 1 46 21 47 1 47 22 27 2 48 23 48 1 49 23 49 1 50 23 50 1 51 24 28 2 52 24 51 1 53 25 30 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 29 1 59 27 56 1 60 28 29 1 61 28 57 1 62 30 31 1 63 30 58 1 64 30 59 1 65 31 61 1 66 31 62 1 67 31 63 1 @SUBSTRUCTURE 1 noname 1