@MOLECULE 71587970 78 77 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6886 2.8235 -0.2700 O.3 1 noname -0.2071 2 O2 -2.6778 0.8049 -0.1313 O.2 1 noname -0.2542 3 C1 -4.9410 8.0616 0.4766 C.3 1 noname -0.0533 4 C2 -4.7531 9.5507 0.1795 C.3 1 noname -0.0533 5 C3 -3.7019 7.2898 0.0187 C.3 1 noname -0.0532 6 C4 -5.9922 10.3225 0.6374 C.3 1 noname -0.0533 7 C5 -3.8898 5.8007 0.3158 C.3 1 noname -0.0511 8 C6 0.5883 -2.8693 0.6201 C.3 1 noname -0.0533 9 C7 1.9395 -3.5547 0.8333 C.3 1 noname -0.0530 10 C8 0.7999 -1.3620 0.4646 C.3 1 noname -0.0528 11 C9 -5.8043 11.8115 0.3403 C.3 1 noname -0.0535 12 C10 -2.6507 5.0289 -0.1421 C.3 1 noname -0.0289 13 C11 1.7279 -5.0620 0.9888 C.3 1 noname -0.0498 14 C12 -0.5513 -0.6766 0.2514 C.3 1 noname -0.0439 15 C13 -7.0434 12.5833 0.7982 C.3 1 noname -0.0561 16 C14 -2.8387 3.5399 0.1550 C.3 1 noname 0.0564 17 C15 3.0791 -5.7474 1.2020 C.3 1 noname -0.0350 18 C16 -0.3397 0.8307 0.0959 C.3 1 noname 0.0337 19 C17 6.1052 -8.0204 0.5021 C.3 1 noname -0.0498 20 C18 7.5170 -7.4348 0.5726 C.3 1 noname -0.0530 21 C19 5.2440 -7.4100 1.6097 C.3 1 noname -0.0350 22 C20 8.3782 -8.0451 -0.5350 C.3 1 noname -0.0535 23 C21 2.8813 -7.1561 1.3474 C.2 1 noname -0.0885 24 C22 -1.6290 1.4847 -0.1075 C.2 1 noname 0.1399 25 C23 3.9246 -7.9573 1.5438 C.2 1 noname -0.0885 26 C24 -6.8555 14.0724 0.5011 C.3 1 noname -0.0654 27 C25 9.7899 -7.4595 -0.4645 C.3 1 noname -0.0561 28 C26 10.6511 -8.0699 -1.5720 C.3 1 noname -0.0654 29 H1 -5.8168 7.6924 -0.0570 H 1 noname 0.0266 30 H2 -5.0820 7.9199 1.5481 H 1 noname 0.0266 31 H3 -4.6121 9.6924 -0.8920 H 1 noname 0.0266 32 H4 -3.8773 9.9199 0.7131 H 1 noname 0.0266 33 H5 -3.5610 7.4315 -1.0528 H 1 noname 0.0266 34 H6 -2.8261 7.6590 0.5523 H 1 noname 0.0266 35 H7 -6.8680 9.9532 0.1038 H 1 noname 0.0266 36 H8 -6.1332 10.1807 1.7089 H 1 noname 0.0266 37 H9 -4.7656 5.4315 -0.2178 H 1 noname 0.0267 38 H10 -4.0308 5.6590 1.3873 H 1 noname 0.0267 39 H11 -0.0550 -3.0592 1.4793 H 1 noname 0.0266 40 H12 0.1183 -3.2650 -0.2802 H 1 noname 0.0266 41 H13 2.4096 -3.1590 1.7336 H 1 noname 0.0267 42 H14 2.5828 -3.3648 -0.0259 H 1 noname 0.0267 43 H15 1.2700 -0.9663 1.3649 H 1 noname 0.0267 44 H16 1.4432 -1.1722 -0.3946 H 1 noname 0.0267 45 H17 -5.6633 11.9533 -0.7312 H 1 noname 0.0266 46 H18 -4.9285 12.1808 0.8739 H 1 noname 0.0266 47 H19 -2.5098 5.1707 -1.2137 H 1 noname 0.0290 48 H20 -1.7749 5.3982 0.3915 H 1 noname 0.0290 49 H21 1.0846 -5.2518 1.8480 H 1 noname 0.0270 50 H22 1.2578 -5.4577 0.0885 H 1 noname 0.0270 51 H23 -1.1946 -0.8665 1.1106 H 1 noname 0.0272 52 H24 -1.0213 -1.0723 -0.6489 H 1 noname 0.0272 53 H25 -7.9192 12.2141 0.2646 H 1 noname 0.0264 54 H26 -7.1843 12.4416 1.8697 H 1 noname 0.0264 55 H27 3.5492 -5.3517 2.1024 H 1 noname 0.0309 56 H28 3.7224 -5.5575 0.3428 H 1 noname 0.0309 57 H29 -3.7144 3.1706 -0.3787 H 1 noname 0.0573 58 H30 -2.9796 3.3981 1.2265 H 1 noname 0.0573 59 H31 0.1304 1.2264 0.9962 H 1 noname 0.0372 60 H32 0.3036 1.0205 -0.7633 H 1 noname 0.0372 61 H33 5.6649 -7.7914 -0.4683 H 1 noname 0.0270 62 H34 6.1533 -9.1014 0.6333 H 1 noname 0.0270 63 H35 7.4689 -6.3538 0.4414 H 1 noname 0.0266 64 H36 7.9573 -7.6637 1.5431 H 1 noname 0.0266 65 H37 5.1959 -6.3290 1.4785 H 1 noname 0.0309 66 H38 5.6843 -7.6390 2.5802 H 1 noname 0.0309 67 H39 7.9379 -7.8161 -1.5054 H 1 noname 0.0266 68 H40 8.4263 -9.1261 -0.4038 H 1 noname 0.0266 69 H41 1.9678 -7.5351 1.3018 H 1 noname 0.0572 70 H42 3.7876 -8.9327 1.6444 H 1 noname 0.0572 71 H43 -7.7383 14.6223 0.8273 H 1 noname 0.0230 72 H44 -6.7145 14.2141 -0.5704 H 1 noname 0.0230 73 H45 -5.9797 14.4416 1.0347 H 1 noname 0.0230 74 H46 9.7418 -6.3785 -0.5957 H 1 noname 0.0264 75 H47 10.2302 -7.6885 0.5060 H 1 noname 0.0264 76 H48 11.6568 -7.6527 -1.5218 H 1 noname 0.0230 77 H49 10.2108 -7.8409 -2.5425 H 1 noname 0.0230 78 H50 10.6992 -9.1509 -1.4408 H 1 noname 0.0230 @BOND 1 1 16 1 2 1 24 1 3 2 24 2 4 3 4 1 5 3 5 1 6 3 29 1 7 3 30 1 8 4 6 1 9 4 31 1 10 4 32 1 11 5 7 1 12 5 33 1 13 5 34 1 14 6 11 1 15 6 35 1 16 6 36 1 17 7 12 1 18 7 37 1 19 7 38 1 20 8 9 1 21 8 10 1 22 8 39 1 23 8 40 1 24 9 13 1 25 9 41 1 26 9 42 1 27 10 14 1 28 10 43 1 29 10 44 1 30 11 15 1 31 11 45 1 32 11 46 1 33 12 16 1 34 12 47 1 35 12 48 1 36 13 17 1 37 13 49 1 38 13 50 1 39 14 18 1 40 14 51 1 41 14 52 1 42 15 26 1 43 15 53 1 44 15 54 1 45 16 57 1 46 16 58 1 47 17 23 1 48 17 55 1 49 17 56 1 50 18 24 1 51 18 59 1 52 18 60 1 53 19 20 1 54 19 21 1 55 19 61 1 56 19 62 1 57 20 22 1 58 20 63 1 59 20 64 1 60 21 25 1 61 21 65 1 62 21 66 1 63 22 27 1 64 22 67 1 65 22 68 1 66 23 25 2 67 23 69 1 68 25 70 1 69 26 71 1 70 26 72 1 71 26 73 1 72 27 28 1 73 27 74 1 74 27 75 1 75 28 76 1 76 28 77 1 77 28 78 1 @SUBSTRUCTURE 1 noname 1