@MOLECULE 91618105 89 93 1 SMALL USER_CHARGES @ATOM 1 O1 3.7671 0.0364 -4.1897 O.3 1 noname -0.2052 2 O2 3.9371 -0.2922 -6.4113 O.2 1 noname -0.2582 3 C1 3.3488 -3.0402 -0.1507 C.3 1 noname -0.0291 4 C2 3.4222 -1.9819 -1.3623 C.3 1 noname -0.0261 5 C3 2.5547 -2.3857 1.0693 C.3 1 noname -0.0164 6 C4 3.8639 -3.6133 2.8697 C.3 1 noname -0.0079 7 C5 1.9336 -1.4416 -1.6544 C.3 1 noname -0.0332 8 C6 2.6020 -3.3384 2.1851 C.2 1 noname -0.0713 9 C7 4.7601 -3.5659 0.3259 C.3 1 noname -0.0485 10 C8 4.7894 -4.2274 1.7446 C.3 1 noname -0.0435 11 C9 1.1576 -1.8012 0.7342 C.3 1 noname -0.0461 12 C10 3.4224 -4.6634 3.9890 C.3 1 noname -0.0262 13 C11 1.1988 -0.7925 -0.4304 C.3 1 noname -0.0492 14 C12 4.0658 -2.6180 -2.6714 C.3 1 noname -0.0448 15 C13 1.7688 -0.5350 -2.9251 C.3 1 noname -0.0227 16 C14 4.3799 -0.7770 -1.0541 C.3 1 noname -0.0591 17 C15 1.9969 -5.0851 3.5753 C.3 1 noname -0.0308 18 C16 3.3298 -2.3464 -4.0231 C.3 1 noname -0.0255 19 C17 1.6211 -4.1708 2.5406 C.2 1 noname -0.0773 20 C18 2.7215 -0.9199 -4.0963 C.3 1 noname 0.0680 21 C19 3.2578 -4.2932 5.4998 C.3 1 noname -0.0403 22 C20 4.6015 -2.3568 3.4534 C.3 1 noname -0.0556 23 C21 2.8265 -5.5337 6.2847 C.3 1 noname -0.0501 24 C22 4.5915 -3.7812 6.0476 C.3 1 noname -0.0622 25 C23 2.6656 -5.1716 7.7625 C.3 1 noname -0.0502 26 C24 2.2342 -6.4121 8.5475 C.3 1 noname -0.0419 27 C25 4.3333 0.3029 -5.3859 C.2 1 noname 0.0879 28 C26 2.0733 -6.0500 10.0253 C.3 1 noname -0.0445 29 C27 0.9006 -6.9240 7.9996 C.3 1 noname -0.0623 30 C28 5.3568 1.2389 -5.4773 C.2 1 noname -0.0033 31 C29 3.4070 -5.5380 10.5731 C.3 1 noname -0.0625 32 C30 1.6420 -7.2905 10.8102 C.3 1 noname -0.0625 33 C31 5.7974 1.9006 -4.3370 C.2 1 noname -0.0060 34 C32 5.9398 1.5133 -6.7089 C.2 1 noname -0.0060 35 C33 6.8209 2.8366 -4.4284 C.2 1 noname -0.0428 36 C34 6.9633 2.4493 -6.8003 C.2 1 noname -0.0428 37 C35 7.4038 3.1110 -5.6600 C.2 1 noname -0.0355 38 H1 2.7920 -3.9443 -0.4938 H 1 noname 0.0314 39 H2 3.1095 -1.4902 1.3805 H 1 noname 0.0352 40 H3 1.2943 -2.3036 -1.9007 H 1 noname 0.0309 41 H4 5.1542 -4.2668 -0.4100 H 1 noname 0.0270 42 H5 5.3927 -2.6815 0.4012 H 1 noname 0.0270 43 H6 4.5892 -5.2948 1.6521 H 1 noname 0.0275 44 H7 5.8178 -4.2062 2.1053 H 1 noname 0.0275 45 H8 0.4737 -2.6133 0.4876 H 1 noname 0.0273 46 H9 0.7244 -1.3348 1.6190 H 1 noname 0.0273 47 H10 4.0655 -5.5554 3.9795 H 1 noname 0.0317 48 H11 0.1813 -0.5265 -0.7168 H 1 noname 0.0270 49 H12 1.7707 0.0843 -0.1266 H 1 noname 0.0270 50 H13 4.1853 -3.6924 -2.5323 H 1 noname 0.0273 51 H14 5.0667 -2.1910 -2.7352 H 1 noname 0.0273 52 H15 0.7353 -0.5759 -3.2690 H 1 noname 0.0296 53 H16 1.9992 0.4991 -2.6688 H 1 noname 0.0296 54 H17 4.3911 -0.0952 -1.9044 H 1 noname 0.0236 55 H18 4.0256 -0.2485 -0.1692 H 1 noname 0.0236 56 H19 5.3880 -1.1508 -0.8748 H 1 noname 0.0236 57 H20 1.3232 -4.9699 4.4243 H 1 noname 0.0313 58 H21 1.9210 -6.1024 3.1912 H 1 noname 0.0313 59 H22 2.5408 -3.0854 -4.1621 H 1 noname 0.0293 60 H23 4.0134 -2.5057 -4.8571 H 1 noname 0.0293 61 H24 0.7210 -4.1570 2.1285 H 1 noname 0.0575 62 H25 2.1847 -0.8107 -5.0387 H 1 noname 0.0609 63 H26 2.5003 -3.5163 5.6031 H 1 noname 0.0303 64 H27 5.5250 -2.6709 3.9397 H 1 noname 0.0239 65 H28 3.9575 -1.8629 4.1810 H 1 noname 0.0239 66 H29 4.8342 -1.6639 2.6448 H 1 noname 0.0239 67 H30 1.8764 -5.8984 5.8944 H 1 noname 0.0269 68 H31 3.5840 -6.3106 6.1814 H 1 noname 0.0269 69 H32 4.4768 -3.5233 7.1004 H 1 noname 0.0233 70 H33 4.8988 -2.8975 5.4884 H 1 noname 0.0233 71 H34 5.3490 -4.5582 5.9443 H 1 noname 0.0233 72 H35 1.9081 -4.3947 7.8659 H 1 noname 0.0269 73 H36 3.6157 -4.8069 8.1528 H 1 noname 0.0269 74 H37 2.9917 -7.1890 8.4442 H 1 noname 0.0302 75 H38 1.3158 -5.2731 10.1286 H 1 noname 0.0300 76 H39 0.5933 -7.8077 8.5589 H 1 noname 0.0233 77 H40 0.1431 -6.1471 8.1030 H 1 noname 0.0233 78 H41 1.0152 -7.1820 6.9468 H 1 noname 0.0233 79 H42 3.2923 -5.2801 11.6259 H 1 noname 0.0233 80 H43 3.7143 -4.6543 10.0139 H 1 noname 0.0233 81 H44 4.1645 -6.3150 10.4698 H 1 noname 0.0233 82 H45 1.5273 -7.0325 11.8630 H 1 noname 0.0233 83 H46 0.6918 -7.6552 10.4199 H 1 noname 0.0233 84 H47 2.3995 -8.0674 10.7069 H 1 noname 0.0233 85 H48 5.3696 1.6992 -3.4332 H 1 noname 0.0631 86 H49 5.6165 1.0277 -7.5457 H 1 noname 0.0631 87 H50 7.1441 3.3221 -3.5916 H 1 noname 0.0622 88 H51 7.3911 2.6506 -7.7041 H 1 noname 0.0622 89 H52 8.1549 3.7979 -5.7271 H 1 noname 0.0622 @BOND 1 20 1 1 2 1 27 1 3 2 27 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 38 1 8 4 7 1 9 4 14 1 10 4 16 1 11 5 8 1 12 5 11 1 13 5 39 1 14 6 8 1 15 6 10 1 16 6 12 1 17 6 22 1 18 7 13 1 19 7 15 1 20 7 40 1 21 8 19 2 22 9 10 1 23 9 41 1 24 9 42 1 25 10 43 1 26 10 44 1 27 11 13 1 28 11 45 1 29 11 46 1 30 12 17 1 31 12 21 1 32 12 47 1 33 13 48 1 34 13 49 1 35 14 18 1 36 14 50 1 37 14 51 1 38 15 20 1 39 15 52 1 40 15 53 1 41 16 54 1 42 16 55 1 43 16 56 1 44 17 19 1 45 17 57 1 46 17 58 1 47 18 20 1 48 18 59 1 49 18 60 1 50 19 61 1 51 20 62 1 52 21 23 1 53 21 24 1 54 21 63 1 55 22 64 1 56 22 65 1 57 22 66 1 58 23 25 1 59 23 67 1 60 23 68 1 61 24 69 1 62 24 70 1 63 24 71 1 64 25 26 1 65 25 72 1 66 25 73 1 67 26 28 1 68 26 29 1 69 26 74 1 70 27 30 1 71 28 31 1 72 28 32 1 73 28 75 1 74 29 76 1 75 29 77 1 76 29 78 1 77 30 33 2 78 30 34 1 79 31 79 1 80 31 80 1 81 31 81 1 82 32 82 1 83 32 83 1 84 32 84 1 85 33 35 1 86 33 85 1 87 34 36 2 88 34 86 1 89 35 37 2 90 35 87 1 91 36 37 1 92 36 88 1 93 37 89 1 @SUBSTRUCTURE 1 noname 1