@MOLECULE 71324433 69 68 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0471 5.8465 -0.0407 O.3 1 noname -0.2049 2 O2 -6.8684 3.7609 0.1787 O.2 1 noname -0.2540 3 O3 -7.1783 9.6515 -1.3274 O.3 1 noname -0.3961 4 C1 -0.6764 -3.9574 0.0807 C.3 1 noname -0.0533 5 C2 0.7276 -4.5574 -0.0179 C.3 1 noname -0.0533 6 C3 -0.5888 -2.4339 -0.0291 C.3 1 noname -0.0533 7 C4 0.6401 -6.0809 0.0919 C.3 1 noname -0.0533 8 C5 -1.9928 -1.8339 0.0695 C.3 1 noname -0.0533 9 C6 2.0441 -6.6809 -0.0067 C.3 1 noname -0.0533 10 C7 -1.9053 -0.3104 -0.0402 C.3 1 noname -0.0533 11 C8 1.9565 -8.2044 0.1031 C.3 1 noname -0.0533 12 C9 -3.3093 0.2896 0.0583 C.3 1 noname -0.0533 13 C10 3.3605 -8.8044 0.0045 C.3 1 noname -0.0533 14 C11 -3.2217 1.8131 -0.0514 C.3 1 noname -0.0528 15 C12 3.2730 -10.3279 0.1142 C.3 1 noname -0.0533 16 C13 -4.6258 2.4131 0.0471 C.3 1 noname -0.0439 17 C14 4.6770 -10.9279 0.0157 C.3 1 noname -0.0535 18 C15 -4.5382 3.9366 -0.0626 C.3 1 noname 0.0337 19 C16 4.5894 -12.4514 0.1254 C.3 1 noname -0.0561 20 C17 -5.8780 4.5091 0.0314 C.2 1 noname 0.1408 21 C18 5.9934 -13.0514 0.0269 C.3 1 noname -0.0654 22 C19 -7.1273 6.4635 0.6441 C.3 1 noname 0.0667 23 C20 -7.0904 7.9734 0.3994 C.3 1 noname -0.0030 24 C21 -7.0052 6.1867 2.1438 C.3 1 noname -0.0380 25 C22 -7.2126 8.2502 -1.1003 C.3 1 noname 0.0456 26 H1 -1.2948 -4.3451 -0.7289 H 1 noname 0.0266 27 H2 -1.1206 -4.2278 1.0386 H 1 noname 0.0266 28 H3 1.1718 -4.2870 -0.9758 H 1 noname 0.0266 29 H4 1.3460 -4.1697 0.7917 H 1 noname 0.0266 30 H5 -0.1446 -2.1635 -0.9870 H 1 noname 0.0266 31 H6 0.0296 -2.0462 0.7805 H 1 noname 0.0266 32 H7 0.0217 -6.4686 -0.7177 H 1 noname 0.0266 33 H8 0.1958 -6.3513 1.0498 H 1 noname 0.0266 34 H9 -2.6113 -2.2216 -0.7401 H 1 noname 0.0266 35 H10 -2.4371 -2.1043 1.0275 H 1 noname 0.0266 36 H11 2.4883 -6.4105 -0.9646 H 1 noname 0.0266 37 H12 2.6625 -6.2932 0.8029 H 1 noname 0.0266 38 H13 -1.4611 -0.0400 -0.9982 H 1 noname 0.0266 39 H14 -1.2869 0.0773 0.7693 H 1 noname 0.0266 40 H15 1.3381 -8.5921 -0.7065 H 1 noname 0.0266 41 H16 1.5123 -8.4748 1.0610 H 1 noname 0.0266 42 H17 -3.9277 -0.0981 -0.7513 H 1 noname 0.0266 43 H18 -3.7535 0.0192 1.0163 H 1 noname 0.0266 44 H19 3.8047 -8.5340 -0.9535 H 1 noname 0.0266 45 H20 3.9789 -8.4167 0.8141 H 1 noname 0.0266 46 H21 -2.7775 2.0834 -1.0094 H 1 noname 0.0267 47 H22 -2.6033 2.2008 0.7581 H 1 noname 0.0267 48 H23 2.6546 -10.7156 -0.6953 H 1 noname 0.0266 49 H24 2.8288 -10.5982 1.0722 H 1 noname 0.0266 50 H25 -5.2442 2.0254 -0.7624 H 1 noname 0.0272 51 H26 -5.0700 2.1427 1.0051 H 1 noname 0.0272 52 H27 5.1212 -10.6575 -0.9423 H 1 noname 0.0266 53 H28 5.2954 -10.5402 0.8253 H 1 noname 0.0266 54 H29 -4.0940 4.2069 -1.0206 H 1 noname 0.0372 55 H30 -3.9198 4.3242 0.7470 H 1 noname 0.0372 56 H31 3.9710 -12.8390 -0.6841 H 1 noname 0.0264 57 H32 4.1452 -12.7217 1.0834 H 1 noname 0.0264 58 H33 5.9311 -14.1368 0.1051 H 1 noname 0.0230 59 H34 6.4376 -12.7810 -0.9311 H 1 noname 0.0230 60 H35 6.6118 -12.6637 0.8364 H 1 noname 0.0230 61 H36 -8.0698 6.0586 0.2754 H 1 noname 0.0607 62 H37 -7.9196 8.4470 0.9250 H 1 noname 0.0316 63 H38 -6.1479 8.3782 0.7681 H 1 noname 0.0316 64 H39 -7.8344 6.6603 2.6694 H 1 noname 0.0257 65 H40 -7.0315 5.1110 2.3181 H 1 noname 0.0257 66 H41 -6.0627 6.5916 2.5125 H 1 noname 0.0257 67 H42 -8.1551 7.8453 -1.4690 H 1 noname 0.0564 68 H43 -6.3834 7.7766 -1.6259 H 1 noname 0.0564 69 H44 -7.2566 9.8288 -2.2880 H 1 noname 0.2100 @BOND 1 1 20 1 2 1 22 1 3 2 20 2 4 3 25 1 5 3 69 1 6 4 5 1 7 4 6 1 8 4 26 1 9 4 27 1 10 5 7 1 11 5 28 1 12 5 29 1 13 6 8 1 14 6 30 1 15 6 31 1 16 7 9 1 17 7 32 1 18 7 33 1 19 8 10 1 20 8 34 1 21 8 35 1 22 9 11 1 23 9 36 1 24 9 37 1 25 10 12 1 26 10 38 1 27 10 39 1 28 11 13 1 29 11 40 1 30 11 41 1 31 12 14 1 32 12 42 1 33 12 43 1 34 13 15 1 35 13 44 1 36 13 45 1 37 14 16 1 38 14 46 1 39 14 47 1 40 15 17 1 41 15 48 1 42 15 49 1 43 16 18 1 44 16 50 1 45 16 51 1 46 17 19 1 47 17 52 1 48 17 53 1 49 18 20 1 50 18 54 1 51 18 55 1 52 19 21 1 53 19 56 1 54 19 57 1 55 21 58 1 56 21 59 1 57 21 60 1 58 22 23 1 59 22 24 1 60 22 61 1 61 23 25 1 62 23 62 1 63 23 63 1 64 24 64 1 65 24 65 1 66 24 66 1 67 25 67 1 68 25 68 1 @SUBSTRUCTURE 1 noname 1