@MOLECULE DB02425 71 70 1 SMALL USER_CHARGES @ATOM 1 O1 5.9487 -3.7931 -0.2385 O.2 1 noname -0.2542 2 C1 5.2146 -2.8241 0.0523 C.2 1 noname 0.1399 3 O2 3.8757 -2.9259 -0.0874 O.3 1 noname -0.2071 4 C2 5.8051 -1.5822 0.5430 C.3 1 noname 0.0337 5 C3 3.0417 -1.8251 0.2430 C.3 1 noname 0.0564 6 C4 6.7592 -1.0194 -0.5123 C.3 1 noname -0.0439 7 C5 1.5793 -2.2009 -0.0044 C.3 1 noname -0.0289 8 C6 7.3780 0.2820 0.0019 C.3 1 noname -0.0528 9 C7 0.6807 -1.0149 0.3516 C.3 1 noname -0.0511 10 C8 8.3322 0.8448 -1.0534 C.3 1 noname -0.0533 11 C9 -0.7817 -1.3907 0.1042 C.3 1 noname -0.0532 12 C10 8.9510 2.1462 -0.5392 C.3 1 noname -0.0535 13 C11 -1.6803 -0.2047 0.4601 C.3 1 noname -0.0533 14 C12 9.9052 2.7091 -1.5945 C.3 1 noname -0.0561 15 C13 -3.1426 -0.5805 0.2127 C.3 1 noname -0.0533 16 C14 10.5240 4.0105 -1.0803 C.3 1 noname -0.0654 17 C15 -4.0412 0.6056 0.5687 C.3 1 noname -0.0533 18 C16 -5.5036 0.2297 0.3213 C.3 1 noname -0.0533 19 C17 -6.4022 1.4158 0.6773 C.3 1 noname -0.0533 20 C18 -7.8646 1.0399 0.4299 C.3 1 noname -0.0533 21 C19 -8.7632 2.2260 0.7858 C.3 1 noname -0.0533 22 C20 -10.2255 1.8502 0.5384 C.3 1 noname -0.0533 23 C21 -11.1241 3.0362 0.8944 C.3 1 noname -0.0535 24 C22 -12.5865 2.6604 0.6470 C.3 1 noname -0.0561 25 C23 -13.4851 3.8464 1.0030 C.3 1 noname -0.0654 26 H1 4.9791 -0.8789 0.6486 H 1 noname 0.0372 27 H2 6.4015 -1.8572 1.4129 H 1 noname 0.0372 28 H3 3.1742 -1.6710 1.3139 H 1 noname 0.0573 29 H4 3.3107 -1.0355 -0.4586 H 1 noname 0.0573 30 H5 7.5739 -1.7364 -0.6143 H 1 noname 0.0272 31 H6 6.1515 -0.7581 -1.3786 H 1 noname 0.0272 32 H7 1.4737 -2.3650 -1.0768 H 1 noname 0.0290 33 H8 1.3371 -3.0004 0.6958 H 1 noname 0.0290 34 H9 6.5634 0.9990 0.1039 H 1 noname 0.0267 35 H10 7.9857 0.0207 0.8682 H 1 noname 0.0267 36 H11 0.7863 -0.8508 1.4240 H 1 noname 0.0267 37 H12 0.9229 -0.2153 -0.3486 H 1 noname 0.0267 38 H13 9.1469 0.1279 -1.1554 H 1 noname 0.0266 39 H14 7.7245 1.1062 -1.9197 H 1 noname 0.0266 40 H15 -0.8873 -1.5548 -0.9682 H 1 noname 0.0266 41 H16 -1.0238 -2.1902 0.8043 H 1 noname 0.0266 42 H17 8.1364 2.8632 -0.4372 H 1 noname 0.0266 43 H18 9.5587 1.8849 0.3271 H 1 noname 0.0266 44 H19 -1.5747 -0.0406 1.5325 H 1 noname 0.0266 45 H20 -1.4381 0.5949 -0.2400 H 1 noname 0.0266 46 H21 10.7198 1.9921 -1.6965 H 1 noname 0.0264 47 H22 9.2975 2.9704 -2.4608 H 1 noname 0.0264 48 H23 -3.2482 -0.7446 -0.8596 H 1 noname 0.0266 49 H24 -3.3848 -1.3800 0.9129 H 1 noname 0.0266 50 H25 10.5226 4.0076 0.0097 H 1 noname 0.0230 51 H26 11.5489 4.0933 -1.4421 H 1 noname 0.0230 52 H27 9.9414 4.8576 -1.4421 H 1 noname 0.0230 53 H28 -3.9356 0.7696 1.6411 H 1 noname 0.0266 54 H29 -3.7991 1.4051 -0.1314 H 1 noname 0.0266 55 H30 -5.6092 0.0656 -0.7511 H 1 noname 0.0266 56 H31 -5.7458 -0.5698 1.0215 H 1 noname 0.0266 57 H32 -6.2966 1.5799 1.7497 H 1 noname 0.0266 58 H33 -6.1600 2.2153 -0.0229 H 1 noname 0.0266 59 H34 -7.9702 0.8759 -0.6425 H 1 noname 0.0266 60 H35 -8.1067 0.2404 1.1300 H 1 noname 0.0266 61 H36 -8.6576 2.3901 1.8582 H 1 noname 0.0266 62 H37 -8.5210 3.0255 0.0857 H 1 noname 0.0266 63 H38 -10.3311 1.6861 -0.5339 H 1 noname 0.0266 64 H39 -10.4677 1.0506 1.2386 H 1 noname 0.0266 65 H40 -11.0185 3.2003 1.9668 H 1 noname 0.0266 66 H41 -10.8820 3.8357 0.1943 H 1 noname 0.0266 67 H42 -12.6921 2.4963 -0.4254 H 1 noname 0.0264 68 H43 -12.8287 1.8608 1.3472 H 1 noname 0.0264 69 H44 -13.5541 3.9375 2.0870 H 1 noname 0.0230 70 H45 -13.0613 4.7608 0.5878 H 1 noname 0.0230 71 H46 -14.4801 3.6859 0.5878 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 15 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 4 26 1 26 4 27 1 27 5 28 1 28 5 29 1 29 6 30 1 30 6 31 1 31 7 32 1 32 7 33 1 33 8 34 1 34 8 35 1 35 9 36 1 36 9 37 1 37 10 38 1 38 10 39 1 39 11 40 1 40 11 41 1 41 12 42 1 42 12 43 1 43 13 44 1 44 13 45 1 45 14 46 1 46 14 47 1 47 15 48 1 48 15 49 1 49 16 50 1 50 16 51 1 51 16 52 1 52 17 53 1 53 17 54 1 54 18 55 1 55 18 56 1 56 19 57 1 57 19 58 1 58 20 59 1 59 20 60 1 60 21 61 1 61 21 62 1 62 22 63 1 63 22 64 1 64 23 65 1 65 23 66 1 66 24 67 1 67 24 68 1 68 25 69 1 69 25 70 1 70 25 71 1 @SUBSTRUCTURE 1 noname 1