@MOLECULE DB01990 78 81 1 SMALL USER_CHARGES @ATOM 1 S1 0.4884 -3.5903 0.7475 S 1 noname 0.0200 2 O1 1.1222 -3.9000 2.1724 O.2 1 noname -0.1289 3 O2 0.3031 -4.9492 -0.0569 O.2 1 noname -0.1289 4 O3 1.5152 -2.5610 -0.1141 O.3 1 noname -0.1048 5 O4 -1.0153 -2.8458 0.9497 O.3 1 noname -0.1168 6 C1 0.8105 -1.3804 -0.4725 C.3 1 noname 0.0869 7 C2 1.8270 -0.5091 -1.2512 C.3 1 noname -0.0030 8 C3 -0.4089 -1.8245 -1.3187 C.3 1 noname -0.0237 9 C4 1.2005 0.5327 -2.0680 C.2 1 noname -0.0719 10 C5 -1.0378 -0.6843 -2.1646 C.3 1 noname -0.0413 11 C6 1.8262 1.7153 -2.0108 C.2 1 noname -0.0777 12 C7 -0.0235 0.2707 -2.8923 C.3 1 noname -0.0083 13 C8 1.4158 2.9203 -2.6842 C.3 1 noname -0.0313 14 C9 -0.8343 1.5953 -3.1359 C.3 1 noname -0.0288 15 C10 0.4174 -0.3293 -4.2526 C.3 1 noname -0.0556 16 C11 -0.0065 2.9235 -3.3113 C.3 1 noname -0.0309 17 C12 -2.1226 1.6398 -4.0411 C.3 1 noname -0.0488 18 C13 -0.9141 4.0114 -2.6540 C.3 1 noname -0.0323 19 C14 -3.0389 2.8310 -3.6033 C.3 1 noname -0.0470 20 C15 -2.3014 4.1798 -3.3131 C.3 1 noname -0.0263 21 C16 -0.5415 5.4969 -2.5563 C.3 1 noname -0.0493 22 C17 -2.8924 4.9721 -2.1353 C.3 1 noname -0.0331 23 C18 -2.0922 5.0249 -4.5712 C.3 1 noname -0.0591 24 C19 -1.7974 6.0205 -1.8262 C.3 1 noname -0.0493 25 C20 -4.1677 5.6853 -2.5893 C.3 1 noname -0.0409 26 C21 -4.7558 6.4737 -1.4174 C.3 1 noname -0.0504 27 C22 -5.1868 4.6506 -3.0706 C.3 1 noname -0.0622 28 C23 -6.0310 7.1869 -1.8713 C.3 1 noname -0.0528 29 C24 -6.6192 7.9752 -0.6994 C.3 1 noname -0.0509 30 C25 -7.8944 8.6884 -1.1533 C.3 1 noname -0.0471 31 C26 -8.4826 9.4768 0.0186 C.3 1 noname -0.0628 32 C27 -8.9136 7.6538 -1.6346 C.3 1 noname -0.0628 33 H1 -1.2030 -2.7529 1.8866 H 1 noname 0.2408 34 H2 0.4593 -0.8528 0.4143 H 1 noname 0.0626 35 H3 2.4142 0.0331 -0.5100 H 1 noname 0.0340 36 H4 2.3238 -1.1638 -1.9673 H 1 noname 0.0340 37 H5 -0.0237 -2.5495 -2.0357 H 1 noname 0.0294 38 H6 -1.1747 -2.1208 -0.6020 H 1 noname 0.0294 39 H7 -1.5874 -1.1891 -2.9591 H 1 noname 0.0276 40 H8 -1.5686 -0.0576 -1.4479 H 1 noname 0.0276 41 H9 2.7168 1.6960 -1.3828 H 1 noname 0.0575 42 H10 1.4107 3.6679 -1.8911 H 1 noname 0.0313 43 H11 2.1228 3.0060 -3.5094 H 1 noname 0.0313 44 H12 -1.2545 1.5375 -2.1318 H 1 noname 0.0314 45 H13 0.3982 -1.4175 -4.1931 H 1 noname 0.0239 46 H14 -0.2645 0.0040 -5.0348 H 1 noname 0.0239 47 H15 1.4287 0.0040 -4.4859 H 1 noname 0.0239 48 H16 0.2189 3.0988 -4.3632 H 1 noname 0.0312 49 H17 -1.7880 1.8607 -5.0547 H 1 noname 0.0270 50 H18 -2.6817 0.7263 -3.8387 H 1 noname 0.0270 51 H19 -0.8276 3.5537 -1.6685 H 1 noname 0.0311 52 H20 -3.6839 3.0311 -4.4589 H 1 noname 0.0272 53 H21 -3.4747 2.5278 -2.6513 H 1 noname 0.0272 54 H22 0.3206 5.6005 -1.8974 H 1 noname 0.0270 55 H23 -0.5135 5.9191 -3.5608 H 1 noname 0.0270 56 H24 -3.1574 4.3471 -1.2826 H 1 noname 0.0311 57 H25 -1.9494 4.3689 -5.4299 H 1 noname 0.0236 58 H26 -2.9670 5.6539 -4.7360 H 1 noname 0.0236 59 H27 -1.2111 5.6539 -4.4441 H 1 noname 0.0236 60 H28 -1.5973 5.9886 -0.7552 H 1 noname 0.0270 61 H29 -2.0901 6.9583 -2.2983 H 1 noname 0.0270 62 H30 -3.9310 6.3688 -3.4047 H 1 noname 0.0303 63 H31 -5.0544 5.7435 -0.6652 H 1 noname 0.0269 64 H32 -4.0333 7.2503 -1.1664 H 1 noname 0.0269 65 H33 -5.6558 4.1746 -2.2094 H 1 noname 0.0233 66 H34 -5.9495 5.1447 -3.6726 H 1 noname 0.0233 67 H35 -4.6814 3.8955 -3.6726 H 1 noname 0.0233 68 H36 -5.7324 7.9171 -2.6235 H 1 noname 0.0267 69 H37 -6.7535 6.4103 -2.1223 H 1 noname 0.0267 70 H38 -6.9178 7.2450 0.0528 H 1 noname 0.0269 71 H39 -5.8967 8.7518 -0.4484 H 1 noname 0.0269 72 H40 -7.6578 9.3720 -1.9687 H 1 noname 0.0297 73 H41 -8.8598 8.7833 0.7702 H 1 noname 0.0233 74 H42 -7.7081 10.1044 0.4595 H 1 noname 0.0233 75 H43 -9.2989 10.1044 -0.3389 H 1 noname 0.0233 76 H44 -9.3825 7.1778 -0.7735 H 1 noname 0.0233 77 H45 -9.6762 8.1478 -2.2367 H 1 noname 0.0233 78 H46 -8.4082 6.8987 -2.2367 H 1 noname 0.0233 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 2 11 9 12 1 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 16 13 1 17 14 17 1 18 14 16 1 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 1 23 19 20 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 22 24 1 29 25 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 30 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 19 52 1 56 19 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 29 70 1 74 29 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 32 77 1 81 32 78 1 @SUBSTRUCTURE 1 noname 1