@MOLECULE 91864479 74 74 1 SMALL USER_CHARGES @ATOM 1 O1 9.7152 -3.3639 -2.6803 O.3 1 noname -0.3697 2 O2 8.7718 -0.5903 -3.9294 O.3 1 noname -0.3874 3 O3 7.0474 -1.5814 -2.1872 O.3 1 noname -0.3878 4 O4 12.1115 -3.4351 -4.2826 O.3 1 noname -0.3878 5 O5 11.3280 0.0691 -4.1912 O.3 1 noname -0.2051 6 O6 11.4284 2.3114 -4.0049 O.2 1 noname -0.2540 7 C1 9.7550 -2.9323 -4.0426 C.3 1 noname 0.1143 8 C2 8.5360 -1.9818 -4.1772 C.3 1 noname 0.1110 9 C3 7.5316 -2.5178 -3.1268 C.3 1 noname 0.1059 10 C4 11.1500 -2.4144 -4.4802 C.3 1 noname 0.1068 11 C5 8.3395 -3.5412 -2.3358 C.3 1 noname 0.0760 12 C6 11.7360 -1.2068 -3.7216 C.3 1 noname 0.0850 13 C7 13.0361 1.6396 -0.0462 C.3 1 noname -0.0528 14 C8 12.4069 2.3014 1.1814 C.3 1 noname -0.0533 15 C9 12.0753 1.7470 -1.2321 C.3 1 noname -0.0439 16 C10 13.3677 2.1939 2.3673 C.3 1 noname -0.0530 17 C11 12.7045 1.0852 -2.4597 C.3 1 noname 0.0337 18 C12 12.7385 2.8557 3.5950 C.3 1 noname -0.0498 19 C13 18.4968 4.3041 8.0885 C.3 1 noname -0.0533 20 C14 17.4789 3.2368 7.6816 C.3 1 noname -0.0530 21 C15 11.7877 1.1878 -3.5914 C.2 1 noname 0.1407 22 C16 19.8865 3.6719 8.1881 C.3 1 noname -0.0533 23 C17 16.0892 3.8690 7.5820 C.3 1 noname -0.0498 24 C18 13.6993 2.7483 4.7808 C.3 1 noname -0.0350 25 C19 20.9044 4.7392 8.5950 C.3 1 noname -0.0535 26 C20 15.0713 2.8016 7.1751 C.3 1 noname -0.0350 27 C21 13.1113 3.3668 5.9282 C.2 1 noname -0.0885 28 C22 22.2941 4.1070 8.6946 C.3 1 noname -0.0561 29 C23 13.7724 3.3926 7.0820 C.2 1 noname -0.0885 30 C24 23.3120 5.1743 9.1015 C.3 1 noname -0.0654 31 H1 9.5927 -3.8289 -4.6546 H 1 noname 0.0660 32 H2 8.1318 -2.0750 -5.1872 H 1 noname 0.0657 33 H3 6.6782 -2.9895 -3.5980 H 1 noname 0.0653 34 H4 11.1383 -2.2098 -5.5491 H 1 noname 0.0653 35 H5 8.0225 -4.5468 -2.6123 H 1 noname 0.0594 36 H6 8.1739 -3.4484 -1.2624 H 1 noname 0.0594 37 H7 11.5017 -1.2956 -2.6608 H 1 noname 0.0601 38 H8 12.8215 -1.2237 -3.8191 H 1 noname 0.0601 39 H9 7.9357 -0.0919 -4.0434 H 1 noname 0.2106 40 H10 6.5841 -0.8568 -2.6571 H 1 noname 0.2106 41 H11 11.8699 -4.2195 -4.8183 H 1 noname 0.2106 42 H12 13.2327 0.5891 0.1680 H 1 noname 0.0267 43 H13 13.9721 2.1421 -0.2902 H 1 noname 0.0267 44 H14 11.4709 1.7989 1.4254 H 1 noname 0.0266 45 H15 12.2103 3.3519 0.9672 H 1 noname 0.0266 46 H16 11.1393 1.2446 -0.9881 H 1 noname 0.0272 47 H17 11.8787 2.7975 -1.4464 H 1 noname 0.0272 48 H18 13.5643 1.1435 2.5816 H 1 noname 0.0267 49 H19 14.3037 2.6964 2.1233 H 1 noname 0.0267 50 H20 12.9011 0.0348 -2.2455 H 1 noname 0.0372 51 H21 13.6405 1.5877 -2.7038 H 1 noname 0.0372 52 H22 11.8025 2.3533 3.8390 H 1 noname 0.0270 53 H23 12.5419 3.9062 3.3807 H 1 noname 0.0270 54 H24 18.2177 4.7223 9.0556 H 1 noname 0.0266 55 H25 18.5109 5.0966 7.3403 H 1 noname 0.0266 56 H26 17.4647 2.4442 8.4298 H 1 noname 0.0267 57 H27 17.7579 2.8185 6.7145 H 1 noname 0.0267 58 H28 19.8723 2.8793 8.9363 H 1 noname 0.0266 59 H29 20.1655 3.2536 7.2210 H 1 noname 0.0266 60 H30 15.8101 4.2872 8.5491 H 1 noname 0.0270 61 H31 16.1033 4.6615 6.8338 H 1 noname 0.0270 62 H32 13.8959 1.6978 4.9951 H 1 noname 0.0309 63 H33 14.6353 3.2508 4.5368 H 1 noname 0.0309 64 H34 20.6253 5.1574 9.5621 H 1 noname 0.0266 65 H35 20.9185 5.5317 7.8469 H 1 noname 0.0266 66 H36 15.0571 2.0091 7.9232 H 1 noname 0.0309 67 H37 15.3503 2.3834 6.2080 H 1 noname 0.0309 68 H38 22.2799 3.3144 9.4428 H 1 noname 0.0264 69 H39 22.5731 3.6887 7.7275 H 1 noname 0.0264 70 H40 12.2120 3.7759 5.8638 H 1 noname 0.0572 71 H41 13.3653 3.8208 7.8764 H 1 noname 0.0572 72 H42 24.3020 4.7239 9.1725 H 1 noname 0.0230 73 H43 23.0329 5.5925 10.0687 H 1 noname 0.0230 74 H44 23.3261 5.9669 8.3534 H 1 noname 0.0230 @BOND 1 1 7 1 2 1 11 1 3 8 2 1 4 2 39 1 5 9 3 1 6 3 40 1 7 10 4 1 8 4 41 1 9 5 12 1 10 5 21 1 11 6 21 2 12 7 8 1 13 7 10 1 14 7 31 1 15 8 9 1 16 8 32 1 17 9 11 1 18 9 33 1 19 10 12 1 20 10 34 1 21 11 35 1 22 11 36 1 23 12 37 1 24 12 38 1 25 13 14 1 26 13 15 1 27 13 42 1 28 13 43 1 29 14 16 1 30 14 44 1 31 14 45 1 32 15 17 1 33 15 46 1 34 15 47 1 35 16 18 1 36 16 48 1 37 16 49 1 38 17 21 1 39 17 50 1 40 17 51 1 41 18 24 1 42 18 52 1 43 18 53 1 44 19 20 1 45 19 22 1 46 19 54 1 47 19 55 1 48 20 23 1 49 20 56 1 50 20 57 1 51 22 25 1 52 22 58 1 53 22 59 1 54 23 26 1 55 23 60 1 56 23 61 1 57 24 27 1 58 24 62 1 59 24 63 1 60 25 28 1 61 25 64 1 62 25 65 1 63 26 29 1 64 26 66 1 65 26 67 1 66 27 29 2 67 27 70 1 68 28 30 1 69 28 68 1 70 28 69 1 71 29 71 1 72 30 72 1 73 30 73 1 74 30 74 1 @SUBSTRUCTURE 1 noname 1