@MOLECULE 71587360 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.1178 1.6779 0.8995 O.3 1 noname -0.2637 2 O2 -0.2948 -2.4637 -1.8031 O.3 1 noname -0.2819 3 C1 0.8521 -0.3797 1.9158 C.2 1 noname -0.0296 4 C2 -0.6624 -2.6963 2.6539 C.3 1 noname -0.0399 5 C3 1.1872 1.0513 1.6809 C.3 1 noname 0.0909 6 C4 0.2029 -1.0751 0.9466 C.2 1 noname -0.0125 7 C5 -0.1495 -2.4725 1.2208 C.3 1 noname -0.0244 8 C6 1.2623 -1.0567 3.1604 C.3 1 noname -0.0283 9 C7 0.3236 -2.1500 3.6945 C.3 1 noname -0.0465 10 C8 -0.2109 -0.4519 -0.2522 C.2 1 noname 0.0032 11 C9 -0.3191 0.9647 -0.2021 C.2 1 noname 0.0136 12 C10 -0.8581 -4.2098 2.8532 C.3 1 noname -0.0622 13 C11 2.5534 1.1676 0.9569 C.3 1 noname -0.0316 14 C12 1.3888 1.8445 3.0127 C.3 1 noname -0.0316 15 C13 -0.5139 -1.1296 -1.4792 C.2 1 noname 0.0121 16 C14 -0.8916 1.6561 -1.2790 C.2 1 noname -0.0440 17 C15 -1.2618 0.9776 -2.4519 C.2 1 noname -0.0429 18 C16 -1.0646 -0.4050 -2.5516 C.2 1 noname -0.0453 19 C17 -1.8777 1.6830 -3.5782 C.3 1 noname 0.0084 20 C18 -3.4155 1.6881 -3.4124 C.3 1 noname -0.0492 21 C19 -4.0641 2.4389 -4.5948 C.3 1 noname -0.0532 22 C20 -5.6009 2.4588 -4.4517 C.3 1 noname -0.0561 23 C21 -6.2796 3.1982 -5.6112 C.3 1 noname -0.0654 24 H1 -1.6129 -2.1588 2.7428 H 1 noname 0.0303 25 H2 -1.0024 -2.7951 0.6107 H 1 noname 0.0319 26 H3 0.7303 -3.1082 1.0117 H 1 noname 0.0319 27 H4 1.2883 -0.4127 4.0248 H 1 noname 0.0314 28 H5 2.2880 -1.4291 3.0104 H 1 noname 0.0314 29 H6 -0.2767 -1.7683 4.5223 H 1 noname 0.0272 30 H7 0.9896 -2.9259 4.0558 H 1 noname 0.0272 31 H8 -1.2251 -4.3701 3.8616 H 1 noname 0.0233 32 H9 -1.5720 -4.6033 2.1315 H 1 noname 0.0233 33 H10 0.1001 -4.7301 2.7183 H 1 noname 0.0233 34 H11 2.2359 1.4276 3.5832 H 1 noname 0.0263 35 H12 0.4810 1.7714 3.6191 H 1 noname 0.0263 36 H13 1.6441 2.8860 2.8417 H 1 noname 0.0263 37 H14 3.3343 0.6755 1.5489 H 1 noname 0.0263 38 H15 2.8071 2.2269 0.8495 H 1 noname 0.0263 39 H16 2.5165 0.7153 -0.0323 H 1 noname 0.0263 40 H17 -1.0461 2.6637 -1.2126 H 1 noname 0.0653 41 H18 -1.2925 -0.9162 -3.3980 H 1 noname 0.0653 42 H19 -1.5091 2.7126 -3.6225 H 1 noname 0.0316 43 H20 -1.6137 1.2031 -4.5274 H 1 noname 0.0316 44 H21 -3.6749 2.1834 -2.4665 H 1 noname 0.0270 45 H22 -3.7799 0.6520 -3.3815 H 1 noname 0.0270 46 H23 -3.6736 3.4652 -4.6100 H 1 noname 0.0266 47 H24 -3.7788 1.9317 -5.5262 H 1 noname 0.0266 48 H25 -0.1741 -2.9845 -0.9789 H 1 noname 0.2182 49 H26 -5.9747 1.4360 -4.4045 H 1 noname 0.0264 50 H27 -5.8560 2.9658 -3.5211 H 1 noname 0.0264 51 H28 -7.3600 3.1862 -5.4670 H 1 noname 0.0230 52 H29 -6.0330 2.7043 -6.5511 H 1 noname 0.0230 53 H30 -5.9283 4.2296 -5.6397 H 1 noname 0.0230 @BOND 1 1 5 1 2 1 11 1 3 2 15 1 4 2 48 1 5 3 5 1 6 3 6 2 7 3 8 1 8 4 7 1 9 4 9 1 10 4 12 1 11 4 24 1 12 5 13 1 13 5 14 1 14 6 7 1 15 6 10 1 16 7 25 1 17 7 26 1 18 8 9 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 11 1 24 10 15 2 25 11 16 2 26 12 31 1 27 12 32 1 28 12 33 1 29 13 37 1 30 13 38 1 31 13 39 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 18 1 36 16 17 1 37 16 40 1 38 17 18 2 39 17 19 1 40 18 41 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 21 1 45 20 44 1 46 20 45 1 47 21 22 1 48 21 46 1 49 21 47 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @SUBSTRUCTURE 1 noname 1