@MOLECULE 72710644 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.6541 5.1908 2.7889 O.3 1 noname -0.3857 2 O2 0.6085 4.2328 0.2209 O.3 1 noname -0.3893 3 O3 -3.7518 0.6619 2.1706 O.3 1 noname -0.3894 4 O4 -4.9890 2.8671 2.8610 O.3 1 noname -0.3859 5 O5 2.6589 -0.0126 2.8197 O.3 1 noname -0.3886 6 O6 -3.0049 7.2419 0.7553 O.2 1 noname -0.2983 7 C1 -1.3751 1.2719 1.8320 C.3 1 noname 0.0057 8 C2 -0.0709 2.2597 1.6832 C.3 1 noname 0.0189 9 C3 -0.6269 4.8703 2.2474 C.3 1 noname 0.1073 10 C4 -0.3733 3.7332 1.1436 C.3 1 noname 0.0913 11 C5 -1.6596 4.5317 3.4378 C.3 1 noname 0.0207 12 C6 -2.9212 1.8068 1.9475 C.3 1 noname 0.0899 13 C7 -1.1247 0.1794 2.9693 C.3 1 noname -0.0418 14 C8 -2.9500 4.2181 2.7204 C.2 1 noname -0.0062 15 C9 -3.5457 2.8763 2.9421 C.3 1 noname 0.1028 16 C10 1.2351 1.5242 1.5376 C.2 1 noname -0.0616 17 C11 -1.1322 6.2107 1.5708 C.3 1 noname 0.0428 18 C12 0.3624 -0.0564 3.3623 C.3 1 noname -0.0224 19 C13 -1.4157 0.4609 0.4746 C.3 1 noname -0.0564 20 C14 1.3802 0.2019 2.2138 C.3 1 noname 0.0753 21 C15 -3.4197 5.1211 1.7713 C.2 1 noname 0.0404 22 C16 -1.8395 5.7430 4.4466 C.3 1 noname -0.0531 23 C17 -1.1139 3.5006 4.5320 C.3 1 noname -0.0531 24 C18 -2.5968 6.1920 1.3485 C.2 1 noname 0.1015 25 C19 2.3403 2.0001 0.9423 C.2 1 noname -0.0779 26 C20 -4.7078 5.0208 1.0832 C.3 1 noname -0.0362 27 H1 0.3113 2.5552 2.6349 H 1 noname 0.0384 28 H2 -1.2693 3.6679 0.5395 H 1 noname 0.0637 29 H3 -3.2218 2.1553 0.9583 H 1 noname 0.0637 30 H4 -1.6634 0.4335 3.8935 H 1 noname 0.0274 31 H5 -1.5452 -0.7967 2.6959 H 1 noname 0.0274 32 H6 -3.3963 2.5461 3.9674 H 1 noname 0.0676 33 H7 -0.9159 7.0873 2.2070 H 1 noname 0.0381 34 H8 -0.6252 6.4257 0.6240 H 1 noname 0.0381 35 H9 0.6060 0.5783 4.2230 H 1 noname 0.0296 36 H10 0.4656 -1.0932 3.7091 H 1 noname 0.0296 37 H11 -2.2595 -0.2340 0.4524 H 1 noname 0.0237 38 H12 -1.5183 1.1339 -0.3765 H 1 noname 0.0237 39 H13 -0.5410 -0.1615 0.2987 H 1 noname 0.0237 40 H14 1.2739 -0.6012 1.4838 H 1 noname 0.0648 41 H15 -2.5142 5.5079 5.2861 H 1 noname 0.0240 42 H16 -2.2564 6.6382 4.0013 H 1 noname 0.0240 43 H17 -0.8595 6.0288 4.8605 H 1 noname 0.0240 44 H18 -1.7631 3.3899 5.4165 H 1 noname 0.0240 45 H19 -1.0549 2.5093 4.1631 H 1 noname 0.0240 46 H20 -0.1412 3.8415 4.8866 H 1 noname 0.0240 47 H21 1.2387 5.5177 2.0734 H 1 noname 0.2110 48 H22 0.6524 3.6429 -0.5604 H 1 noname 0.2106 49 H23 -3.4788 0.2168 2.9999 H 1 noname 0.2105 50 H24 3.1847 1.4853 0.8859 H 1 noname 0.0538 51 H25 2.3988 2.8883 0.5577 H 1 noname 0.0538 52 H26 -5.3553 3.5322 3.4806 H 1 noname 0.2110 53 H27 -5.3049 5.9068 1.2989 H 1 noname 0.0281 54 H28 -5.2367 4.1330 1.4297 H 1 noname 0.0281 55 H29 -4.5409 4.9479 0.0085 H 1 noname 0.0281 56 H30 2.8180 0.6757 3.4990 H 1 noname 0.2108 @BOND 1 9 1 1 2 1 47 1 3 10 2 1 4 2 48 1 5 12 3 1 6 3 49 1 7 15 4 1 8 4 52 1 9 20 5 1 10 5 56 1 11 6 24 2 12 7 8 1 13 7 12 1 14 7 13 1 15 7 19 1 16 8 10 1 17 8 16 1 18 8 27 1 19 9 10 1 20 9 11 1 21 9 17 1 22 10 28 1 23 11 14 1 24 11 22 1 25 11 23 1 26 12 15 1 27 12 29 1 28 13 18 1 29 13 30 1 30 13 31 1 31 14 15 1 32 14 21 2 33 15 32 1 34 16 20 1 35 16 25 2 36 17 24 1 37 17 33 1 38 17 34 1 39 18 20 1 40 18 35 1 41 18 36 1 42 19 37 1 43 19 38 1 44 19 39 1 45 20 40 1 46 21 24 1 47 21 26 1 48 22 41 1 49 22 42 1 50 22 43 1 51 23 44 1 52 23 45 1 53 23 46 1 54 25 50 1 55 25 51 1 56 26 53 1 57 26 54 1 58 26 55 1 @SUBSTRUCTURE 1 noname 1