@MOLECULE 119057415 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.9140 2.4337 6.4339 O.3 1 noname -0.3432 2 O2 1.1146 2.5444 8.6210 O.3 1 noname -0.3440 3 O3 1.5192 -0.8167 7.2741 O.3 1 noname -0.3849 4 O4 3.1337 -0.9678 9.7046 O.3 1 noname -0.3873 5 O5 4.0195 1.3819 10.3490 O.3 1 noname -0.3875 6 C1 0.4834 1.7323 3.2510 C.3 1 noname -0.0177 7 C2 0.9627 1.0691 4.5570 C.3 1 noname -0.0024 8 C3 1.1086 0.2918 3.2523 C.3 1 noname -0.0259 9 C4 2.1770 1.8809 5.1190 C.3 1 noname 0.0725 10 C5 1.4067 2.9377 2.9887 C.3 1 noname -0.0439 11 C6 -0.9975 1.7937 2.7038 C.3 1 noname -0.0379 12 C7 0.1108 -0.8859 2.9953 C.3 1 noname -0.0353 13 C8 2.3351 3.0995 4.2031 C.3 1 noname -0.0231 14 C9 -1.2144 0.8232 1.5025 C.3 1 noname -0.0499 15 C10 -0.6306 -0.6182 1.6614 C.3 1 noname -0.0496 16 C11 0.8245 -2.2500 2.9408 C.3 1 noname -0.0439 17 C12 3.5528 1.1937 5.1104 C.3 1 noname -0.0354 18 C13 -2.1557 1.6392 3.7174 C.3 1 noname -0.0619 19 C14 1.5331 -2.5085 4.2719 C.3 1 noname -0.0625 20 C15 -0.2041 -3.3540 2.6878 C.3 1 noname -0.0625 21 C16 1.3414 1.6229 7.5218 C.3 1 noname 0.1868 22 C17 2.1435 0.3013 7.8879 C.3 1 noname 0.1334 23 C18 2.2143 0.0767 9.4211 C.3 1 noname 0.1133 24 C19 2.0917 2.6928 9.6752 C.3 1 noname 0.0866 25 C20 2.6070 1.3320 10.2110 C.3 1 noname 0.1087 26 C21 3.2728 3.5196 9.1630 C.3 1 noname -0.0359 27 H1 0.1319 0.8052 5.2025 H 1 noname 0.0341 28 H2 2.1204 0.2154 2.8397 H 1 noname 0.0315 29 H3 2.0044 2.7503 2.0967 H 1 noname 0.0273 30 H4 0.8381 3.8465 2.7913 H 1 noname 0.0273 31 H5 -1.1746 2.7986 2.3044 H 1 noname 0.0306 32 H6 -0.6304 -0.9835 3.7979 H 1 noname 0.0308 33 H7 3.3687 3.1672 3.8637 H 1 noname 0.0296 34 H8 2.0107 3.9799 4.7579 H 1 noname 0.0296 35 H9 -0.8200 1.2768 0.5932 H 1 noname 0.0269 36 H10 -2.2833 0.7474 1.3030 H 1 noname 0.0269 37 H11 0.0352 -0.8347 0.8259 H 1 noname 0.0270 38 H12 -1.4131 -1.3520 1.4685 H 1 noname 0.0270 39 H13 1.5575 -2.2446 2.1341 H 1 noname 0.0300 40 H14 3.7461 0.7799 4.1206 H 1 noname 0.0260 41 H15 4.3247 1.9228 5.3564 H 1 noname 0.0260 42 H16 3.5627 0.3911 5.8479 H 1 noname 0.0260 43 H17 -3.1088 1.7030 3.1925 H 1 noname 0.0233 44 H18 -2.0964 2.4342 4.4608 H 1 noname 0.0233 45 H19 -2.0779 0.6716 4.2132 H 1 noname 0.0233 46 H20 0.3009 -4.3192 2.6492 H 1 noname 0.0233 47 H21 -0.7089 -3.1699 1.7394 H 1 noname 0.0233 48 H22 -0.9371 -3.3595 3.4945 H 1 noname 0.0233 49 H23 2.0381 -3.4736 4.2333 H 1 noname 0.0233 50 H24 2.2659 -1.7219 4.4522 H 1 noname 0.0233 51 H25 0.8001 -2.5139 5.0787 H 1 noname 0.0233 52 H26 0.3373 1.2944 7.2709 H 1 noname 0.0951 53 H27 3.1693 0.4064 7.5345 H 1 noname 0.0682 54 H28 1.1908 -0.1605 9.7113 H 1 noname 0.0658 55 H29 1.7116 3.3019 10.4953 H 1 noname 0.0629 56 H30 2.1949 1.1814 11.2088 H 1 noname 0.0656 57 H31 2.0140 -1.6319 7.4999 H 1 noname 0.2108 58 H32 4.0099 3.6315 9.9582 H 1 noname 0.0258 59 H33 3.7296 3.0129 8.3129 H 1 noname 0.0258 60 H34 2.9204 4.5034 8.8532 H 1 noname 0.0258 61 H35 3.1784 -1.1097 10.6732 H 1 noname 0.2106 62 H36 4.3293 0.5847 10.8274 H 1 noname 0.2106 @BOND 1 9 1 1 2 21 1 1 3 2 21 1 4 2 24 1 5 22 3 1 6 3 57 1 7 23 4 1 8 4 61 1 9 25 5 1 10 5 62 1 11 6 7 1 12 6 8 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 9 1 17 7 27 1 18 8 12 1 19 8 28 1 20 9 13 1 21 9 17 1 22 10 13 1 23 10 29 1 24 10 30 1 25 11 14 1 26 11 18 1 27 11 31 1 28 12 15 1 29 12 16 1 30 12 32 1 31 13 33 1 32 13 34 1 33 14 15 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 16 19 1 39 16 20 1 40 16 39 1 41 17 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 18 45 1 47 19 49 1 48 19 50 1 49 19 51 1 50 20 46 1 51 20 47 1 52 20 48 1 53 21 22 1 54 21 52 1 55 22 23 1 56 22 53 1 57 23 25 1 58 23 54 1 59 24 25 1 60 24 26 1 61 24 55 1 62 25 56 1 63 26 58 1 64 26 59 1 65 26 60 1 @SUBSTRUCTURE 1 noname 1