@MOLECULE 87573553 66 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.4350 0.0152 0.0753 O.3 1 noname -0.1694 2 O2 -0.6647 0.9605 -0.3312 O.3 1 noname -0.1694 3 O3 -0.4412 -1.2287 0.1482 O.2 1 noname -0.2097 4 C1 3.7055 -0.6987 0.4504 C.3 1 noname -0.0171 5 C2 -2.6913 2.1812 -0.7880 C.3 1 noname -0.0171 6 C3 4.5669 -1.9165 0.7905 C.3 1 noname -0.0482 7 C4 -4.2094 2.0347 -0.9086 C.3 1 noname -0.0482 8 C5 4.1315 -0.1357 -0.9069 C.3 1 noname -0.0485 9 C6 -2.1197 2.6787 -2.1172 C.3 1 noname -0.0485 10 C7 4.1410 -2.4795 2.1479 C.3 1 noname -0.0529 11 C8 -4.7810 1.5373 0.4206 C.3 1 noname -0.0529 12 C9 2.2345 -1.1151 0.3909 C.3 1 noname 0.0616 13 C10 -2.0738 0.8245 -0.4432 C.3 1 noname 0.0616 14 C11 5.0024 -3.6974 2.4880 C.3 1 noname -0.0535 15 C12 -6.2992 1.3908 0.3000 C.3 1 noname -0.0535 16 C13 5.6025 0.2808 -0.8474 C.3 1 noname -0.0558 17 C14 -2.7372 4.0354 -2.4619 C.3 1 noname -0.0558 18 C15 4.5764 -4.2604 3.8453 C.3 1 noname -0.0561 19 C16 -6.8707 0.8933 1.6292 C.3 1 noname -0.0561 20 C17 6.0285 0.8438 -2.2048 C.3 1 noname -0.0654 21 C18 -2.1657 4.5329 -3.7911 C.3 1 noname -0.0654 22 C19 0.0954 -0.1141 -0.0312 C.2 1 noname 0.1390 23 C20 5.4379 -5.4782 4.1854 C.3 1 noname -0.0654 24 C21 -8.3889 0.7468 1.5086 C.3 1 noname -0.0654 25 H1 3.8363 0.0645 1.2176 H 1 noname 0.0326 26 H2 -2.4568 2.8978 -0.0007 H 1 noname 0.0326 27 H3 4.4362 -2.6797 0.0234 H 1 noname 0.0270 28 H4 5.6149 -1.6198 0.8329 H 1 noname 0.0270 29 H5 -4.6494 3.0013 -1.1542 H 1 noname 0.0270 30 H6 -4.4439 1.3182 -1.6958 H 1 noname 0.0270 31 H7 3.5178 0.7319 -1.1492 H 1 noname 0.0270 32 H8 4.0007 -0.8989 -1.6741 H 1 noname 0.0270 33 H9 -2.3542 1.9622 -2.9044 H 1 noname 0.0270 34 H10 -1.0381 2.7831 -2.0312 H 1 noname 0.0270 35 H11 3.0930 -2.7762 2.1055 H 1 noname 0.0267 36 H12 4.2717 -1.7163 2.9150 H 1 noname 0.0267 37 H13 -4.5465 2.2538 1.2079 H 1 noname 0.0267 38 H14 -4.3411 0.5707 0.6663 H 1 noname 0.0267 39 H15 1.9310 -1.5162 1.3579 H 1 noname 0.0576 40 H16 2.1037 -1.8783 -0.3763 H 1 noname 0.0576 41 H17 -2.4810 0.4701 0.5038 H 1 noname 0.0576 42 H18 -2.3083 0.1080 -1.2304 H 1 noname 0.0576 43 H19 4.8716 -4.4606 1.7208 H 1 noname 0.0266 44 H20 6.0504 -3.4007 2.5304 H 1 noname 0.0266 45 H21 -6.7391 2.3573 0.0544 H 1 noname 0.0266 46 H22 -6.5337 0.6743 -0.4872 H 1 noname 0.0266 47 H23 5.7333 1.0440 -0.0803 H 1 noname 0.0264 48 H24 6.2162 -0.5868 -0.6051 H 1 noname 0.0264 49 H25 -3.8188 3.9311 -2.5479 H 1 noname 0.0264 50 H26 -2.5027 4.7520 -1.6747 H 1 noname 0.0264 51 H27 3.5284 -4.5570 3.8029 H 1 noname 0.0264 52 H28 4.7072 -3.4972 4.6125 H 1 noname 0.0264 53 H29 -6.6363 1.6098 2.4165 H 1 noname 0.0264 54 H30 -6.4308 -0.0732 1.8749 H 1 noname 0.0264 55 H31 7.0765 1.1404 -2.1624 H 1 noname 0.0230 56 H32 5.4148 1.7114 -2.4471 H 1 noname 0.0230 57 H33 5.8977 0.0806 -2.9719 H 1 noname 0.0230 58 H34 -2.6056 5.4995 -4.0368 H 1 noname 0.0230 59 H35 -2.4001 3.8164 -4.5784 H 1 noname 0.0230 60 H36 -1.0841 4.6373 -3.7052 H 1 noname 0.0230 61 H37 5.1344 -5.8793 5.1525 H 1 noname 0.0230 62 H38 5.3071 -6.2414 3.4183 H 1 noname 0.0230 63 H39 6.4858 -5.1815 4.2278 H 1 noname 0.0230 64 H40 -8.7961 0.3924 2.4556 H 1 noname 0.0230 65 H41 -8.8288 1.7134 1.2630 H 1 noname 0.0230 66 H42 -8.6234 0.0303 0.7214 H 1 noname 0.0230 @BOND 1 1 12 1 2 1 22 1 3 2 13 1 4 2 22 1 5 3 22 2 6 4 6 1 7 4 8 1 8 4 12 1 9 4 25 1 10 5 7 1 11 5 9 1 12 5 13 1 13 5 26 1 14 6 10 1 15 6 27 1 16 6 28 1 17 7 11 1 18 7 29 1 19 7 30 1 20 8 16 1 21 8 31 1 22 8 32 1 23 9 17 1 24 9 33 1 25 9 34 1 26 10 14 1 27 10 35 1 28 10 36 1 29 11 15 1 30 11 37 1 31 11 38 1 32 12 39 1 33 12 40 1 34 13 41 1 35 13 42 1 36 14 18 1 37 14 43 1 38 14 44 1 39 15 19 1 40 15 45 1 41 15 46 1 42 16 20 1 43 16 47 1 44 16 48 1 45 17 21 1 46 17 49 1 47 17 50 1 48 18 23 1 49 18 51 1 50 18 52 1 51 19 24 1 52 19 53 1 53 19 54 1 54 20 55 1 55 20 56 1 56 20 57 1 57 21 58 1 58 21 59 1 59 21 60 1 60 23 61 1 61 23 62 1 62 23 63 1 63 24 64 1 64 24 65 1 65 24 66 1 @SUBSTRUCTURE 1 noname 1