@MOLECULE 91810622 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 3.8246 2.0954 -0.8190 O.3 1 noname -0.3448 2 O2 -2.9395 3.9454 -0.9373 O.3 1 noname -0.2036 3 O3 6.0018 2.7405 -1.4273 O.3 1 noname -0.3332 4 O4 4.5125 0.9348 -4.0397 O.3 1 noname -0.3849 5 O5 4.7409 3.5637 -5.2940 O.3 1 noname -0.3873 6 O6 6.7116 5.1943 -3.8268 O.3 1 noname -0.3869 7 O7 -3.1813 3.8190 -3.2701 O.2 1 noname -0.2558 8 O8 5.3646 4.8825 0.6109 O.3 1 noname -0.2098 9 O9 4.0369 5.5255 -1.0910 O.2 1 noname -0.2442 10 N1 0.5686 2.0568 0.4575 N.3 1 noname -0.2945 11 N2 -7.1977 4.3529 -1.1093 N.3 1 noname -0.0226 12 C1 1.5732 1.7020 -1.8991 C.3 1 noname -0.0106 13 C2 0.7262 3.4132 -0.2286 C.3 1 noname 0.0129 14 C3 -0.3559 1.1608 -0.3744 C.3 1 noname 0.0129 15 C4 1.3196 3.2426 -1.6836 C.3 1 noname -0.0320 16 C5 0.2463 0.8893 -1.7881 C.3 1 noname -0.0320 17 C6 2.6216 1.2702 -0.7981 C.3 1 noname 0.0765 18 C7 1.9432 1.4207 0.6226 C.3 1 noname 0.0256 19 C8 -0.6519 4.1175 -0.3093 C.3 1 noname -0.0103 20 C9 -1.7529 1.8239 -0.5624 C.3 1 noname -0.0103 21 C10 -1.6797 3.2837 -1.1087 C.3 1 noname 0.0706 22 C11 4.8784 1.9122 -1.8140 C.3 1 noname 0.1873 23 C12 4.5225 2.1666 -3.3196 C.3 1 noname 0.1334 24 C13 5.3962 3.1953 -4.0774 C.3 1 noname 0.1139 25 C14 -3.7106 3.9498 -2.1453 C.2 1 noname 0.0973 26 C15 5.6323 4.4756 -3.2303 C.3 1 noname 0.1186 27 C16 5.9402 4.1600 -1.7233 C.3 1 noname 0.1743 28 C17 -5.1554 4.1166 -1.9823 C.2 1 noname 0.0121 29 C18 5.0492 4.9041 -0.7016 C.2 1 noname 0.1515 30 C19 -6.0606 4.0324 -3.0188 C.2 1 noname -0.0095 31 C20 -5.8890 4.2703 -0.7986 C.2 1 noname -0.0488 32 C21 -7.3339 4.2149 -2.4417 C.2 1 noname -0.0726 33 C22 -5.8827 3.7212 -4.4053 C.2 1 noname -0.0329 34 C23 -8.5219 4.1134 -3.2089 C.2 1 noname -0.0423 35 C24 -7.0662 3.6021 -5.1769 C.2 1 noname -0.0530 36 C25 -8.3616 3.7754 -4.5875 C.2 1 noname -0.0510 37 H1 1.8975 1.4756 -2.9012 H 1 noname 0.0331 38 H2 1.3645 4.0711 0.3694 H 1 noname 0.0468 39 H3 -0.5200 0.1982 0.1153 H 1 noname 0.0468 40 H4 0.5942 3.5973 -2.4158 H 1 noname 0.0286 41 H5 2.1976 3.8806 -1.7847 H 1 noname 0.0286 42 H6 -0.4528 1.2289 -2.5523 H 1 noname 0.0286 43 H7 0.4816 -0.1671 -1.9175 H 1 noname 0.0286 44 H8 2.8903 0.2184 -0.9130 H 1 noname 0.0620 45 H9 1.8359 0.4371 1.0800 H 1 noname 0.0457 46 H10 2.5993 2.0467 1.2274 H 1 noname 0.0457 47 H11 -1.0304 4.2920 0.6979 H 1 noname 0.0309 48 H12 -0.5516 5.0912 -0.7889 H 1 noname 0.0309 49 H13 -2.3569 1.2143 -1.2345 H 1 noname 0.0309 50 H14 -2.1984 1.8890 0.4302 H 1 noname 0.0309 51 H15 -1.3270 3.2703 -2.1545 H 1 noname 0.0611 52 H16 5.2383 0.8869 -1.6984 H 1 noname 0.0951 53 H17 3.5457 2.6108 -3.3859 H 1 noname 0.0682 54 H18 6.3496 2.7385 -4.3477 H 1 noname 0.0658 55 H19 4.7541 5.1240 -3.3324 H 1 noname 0.0662 56 H20 6.9396 4.5359 -1.4985 H 1 noname 0.0743 57 H21 3.8439 0.3338 -3.6496 H 1 noname 0.2108 58 H22 4.6135 2.7673 -5.8506 H 1 noname 0.2106 59 H23 6.8846 6.0103 -3.3124 H 1 noname 0.2107 60 H24 -5.4974 4.3127 0.1423 H 1 noname 0.0797 61 H25 -7.9214 4.4891 -0.4779 H 1 noname 0.1522 62 H26 4.6566 4.9397 1.2860 H 1 noname 0.2214 63 H27 -4.9572 3.5925 -4.8144 H 1 noname 0.0629 64 H28 -9.4418 4.2732 -2.7984 H 1 noname 0.0642 65 H29 -6.9945 3.3887 -6.1717 H 1 noname 0.0622 66 H30 -9.1912 3.6541 -5.1684 H 1 noname 0.0623 @BOND 1 17 1 1 2 22 1 1 3 2 21 1 4 2 25 1 5 3 22 1 6 3 27 1 7 23 4 1 8 4 57 1 9 24 5 1 10 5 58 1 11 26 6 1 12 6 59 1 13 7 25 2 14 8 29 1 15 8 62 1 16 9 29 2 17 10 13 1 18 10 14 1 19 10 18 1 20 11 31 1 21 11 32 1 22 11 61 1 23 12 15 1 24 12 16 1 25 12 17 1 26 12 37 1 27 13 15 1 28 13 19 1 29 13 38 1 30 14 16 1 31 14 20 1 32 14 39 1 33 15 40 1 34 15 41 1 35 16 42 1 36 16 43 1 37 17 18 1 38 17 44 1 39 18 45 1 40 18 46 1 41 19 21 1 42 19 47 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 51 1 48 22 23 1 49 22 52 1 50 23 24 1 51 23 53 1 52 24 26 1 53 24 54 1 54 25 28 1 55 26 27 1 56 26 55 1 57 27 29 1 58 27 56 1 59 28 30 1 60 28 31 2 61 30 32 1 62 30 33 2 63 31 60 1 64 32 34 2 65 33 35 1 66 33 63 1 67 34 36 1 68 34 64 1 69 35 36 2 70 35 65 1 71 36 66 1 @SUBSTRUCTURE 1 noname 1