@MOLECULE 72710726 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7007 -1.0283 4.2435 O.3 1 noname -0.2178 2 O2 -0.7189 -2.0968 4.2987 O.2 1 noname -0.2545 3 C1 0.4151 -0.5711 0.0031 C.3 1 noname -0.0279 4 C2 -1.0365 0.0670 0.1236 C.3 1 noname -0.0272 5 C3 1.0206 0.7299 0.5000 C.3 1 noname -0.0339 6 C4 -0.3292 1.4551 0.2363 C.3 1 noname -0.0310 7 C5 0.6653 -1.6873 1.0921 C.3 1 noname -0.0162 8 C6 0.6035 -0.7804 2.4068 C.3 1 noname -0.0218 9 C7 -1.7942 -0.5406 1.4216 C.3 1 noname -0.0074 10 C8 1.3781 0.5077 1.9978 C.3 1 noname -0.0456 11 C9 -0.9128 -0.3535 2.7358 C.3 1 noname 0.0548 12 C10 -0.5106 -2.5998 1.0579 C.2 1 noname -0.0843 13 C11 -1.7417 -2.0235 1.2227 C.2 1 noname -0.0841 14 C12 -0.2900 2.1209 -1.1407 C.3 1 noname -0.0313 15 C13 -1.4382 -1.2047 3.7993 C.2 1 noname 0.1369 16 C14 0.3575 3.3917 -1.0375 C.2 1 noname -0.0775 17 C15 0.5056 4.1523 -2.1185 C.2 1 noname -0.0697 18 C16 1.1078 5.3342 -2.0225 C.2 1 noname -0.0606 19 C17 1.2559 6.0949 -3.1034 C.2 1 noname -0.0503 20 C18 1.8717 7.3035 -3.0053 C.2 1 noname -0.0450 21 C19 2.0264 8.0984 -4.1350 C.2 1 noname -0.0519 22 C20 2.3464 7.7438 -1.7753 C.2 1 noname -0.0519 23 C21 2.6558 9.3337 -4.0347 C.2 1 noname -0.0591 24 C22 2.9758 8.9791 -1.6750 C.2 1 noname -0.0591 25 C23 3.1305 9.7740 -2.8047 C.2 1 noname -0.0629 26 H1 0.5612 -0.7839 -1.0559 H 1 noname 0.0315 27 H2 -1.5830 -0.0394 -0.8135 H 1 noname 0.0315 28 H3 1.8022 1.1645 -0.1231 H 1 noname 0.0309 29 H4 -0.6136 2.0964 1.0706 H 1 noname 0.0312 30 H5 1.6534 -2.1246 0.9492 H 1 noname 0.0352 31 H6 1.0166 -1.2708 3.2883 H 1 noname 0.0317 32 H7 -2.8231 -0.2092 1.5616 H 1 noname 0.0357 33 H8 1.0171 1.3511 2.5865 H 1 noname 0.0273 34 H9 2.4490 0.3252 2.0871 H 1 noname 0.0273 35 H10 -0.9043 0.6853 3.0658 H 1 noname 0.0418 36 H11 -0.4074 -3.5751 0.9227 H 1 noname 0.0575 37 H12 -2.5681 -2.5684 1.2107 H 1 noname 0.0575 38 H13 -1.3074 2.2601 -1.5061 H 1 noname 0.0313 39 H14 0.2618 1.4872 -1.8350 H 1 noname 0.0313 40 H15 0.6956 3.7053 -0.1615 H 1 noname 0.0575 41 H16 -3.2081 -1.7903 4.5931 H 1 noname 0.2213 42 H17 0.1675 3.8387 -2.9945 H 1 noname 0.0619 43 H18 1.4459 5.6478 -1.1464 H 1 noname 0.0622 44 H19 0.9178 5.7813 -3.9795 H 1 noname 0.0628 45 H20 1.6781 7.7753 -5.0376 H 1 noname 0.0628 46 H21 2.2329 7.1604 -0.9463 H 1 noname 0.0628 47 H22 2.7694 9.9170 -4.8637 H 1 noname 0.0622 48 H23 3.3242 9.3022 -0.7724 H 1 noname 0.0622 49 H24 3.5924 10.6805 -2.7311 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 41 1 3 2 15 2 4 3 4 1 5 3 5 1 6 3 7 1 7 3 26 1 8 4 6 1 9 4 9 1 10 4 27 1 11 5 6 1 12 5 10 1 13 5 28 1 14 6 14 1 15 6 29 1 16 7 8 1 17 7 12 1 18 7 30 1 19 8 10 1 20 8 11 1 21 8 31 1 22 9 11 1 23 9 13 1 24 9 32 1 25 10 33 1 26 10 34 1 27 11 15 1 28 11 35 1 29 12 13 2 30 12 36 1 31 13 37 1 32 14 16 1 33 14 38 1 34 14 39 1 35 16 17 2 36 16 40 1 37 17 18 1 38 17 42 1 39 18 19 2 40 18 43 1 41 19 20 1 42 19 44 1 43 20 21 2 44 20 22 1 45 21 23 1 46 21 45 1 47 22 24 2 48 22 46 1 49 23 25 2 50 23 47 1 51 24 25 1 52 24 48 1 53 25 49 1 @SUBSTRUCTURE 1 noname 1