@MOLECULE 101600076 80 83 1 SMALL USER_CHARGES @ATOM 1 O1 0.6051 0.5372 -0.3290 O.3 1 noname -0.3920 2 O2 6.0039 3.5269 -2.5880 O.2 1 noname -0.2985 3 O3 9.2395 -1.2839 -2.8686 O.2 1 noname -0.2973 4 O4 -1.5732 7.4835 1.0267 O.3 1 noname -0.3889 5 O5 2.4742 10.1554 -0.2269 O.3 1 noname -0.2202 6 O6 1.2635 11.5014 -1.4708 O.2 1 noname -0.2610 7 C1 2.4890 3.3502 -1.9081 C.3 1 noname -0.0105 8 C2 2.5519 1.8570 -1.3649 C.3 1 noname 0.0212 9 C3 1.4374 3.9787 -0.8585 C.3 1 noname -0.0295 10 C4 0.9660 1.6430 -1.1511 C.3 1 noname 0.0640 11 C5 3.4022 1.0663 -2.2884 C.2 1 noname -0.0233 12 C6 5.5226 0.7075 -3.5686 C.3 1 noname 0.0002 13 C7 0.2506 2.9423 -0.5595 C.3 1 noname -0.0224 14 C8 3.9326 3.9160 -1.8830 C.3 1 noname 0.0171 15 C9 4.5848 1.5898 -2.7678 C.2 1 noname 0.0338 16 C10 5.5674 -0.6738 -2.7441 C.3 1 noname -0.0194 17 C11 3.0001 -0.3412 -2.5152 C.3 1 noname -0.0303 18 C12 0.9145 5.4311 -1.1317 C.3 1 noname -0.0380 19 C13 1.9253 3.5116 -3.3815 C.3 1 noname -0.0580 20 C14 3.2153 1.6274 0.0569 C.3 1 noname -0.0528 21 C15 4.1555 -1.3491 -2.7802 C.3 1 noname -0.0449 22 C16 4.8939 2.9571 -2.4479 C.2 1 noname 0.1007 23 C17 6.8387 -1.5945 -2.9773 C.3 1 noname 0.0270 24 C18 7.0284 1.2044 -3.8373 C.3 1 noname -0.0364 25 C19 4.9007 0.6095 -5.0179 C.3 1 noname -0.0551 26 C20 8.0563 0.7065 -2.8041 C.3 1 noname 0.0075 27 C21 0.0432 5.9233 0.0882 C.3 1 noname -0.0205 28 C22 8.0895 -0.7757 -2.8524 C.2 1 noname 0.1368 29 C23 2.0936 6.3905 -1.4705 C.3 1 noname -0.0621 30 C24 6.8325 -2.3024 -4.3496 C.3 1 noname -0.0527 31 C25 6.9121 -2.7677 -1.9655 C.3 1 noname -0.0527 32 C26 -0.6402 7.3164 -0.0372 C.3 1 noname 0.0732 33 C27 0.2923 8.4379 -0.0306 C.2 1 noname -0.0061 34 C28 0.1093 9.6960 -0.4969 C.2 1 noname 0.0621 35 C29 -1.2084 10.1912 -0.8773 C.3 1 noname -0.0340 36 C30 1.2487 10.4968 -0.7175 C.2 1 noname 0.0940 37 H1 1.9907 4.0691 0.0815 H 1 noname 0.0312 38 H2 0.5034 1.4153 -2.1147 H 1 noname 0.0609 39 H3 -0.6689 3.1794 -1.0975 H 1 noname 0.0296 40 H4 0.0404 2.8673 0.5113 H 1 noname 0.0296 41 H5 4.0111 4.8192 -2.4894 H 1 noname 0.0356 42 H6 4.2401 4.1800 -0.8686 H 1 noname 0.0356 43 H7 5.6710 -0.3716 -1.6857 H 1 noname 0.0322 44 H8 2.2857 -0.3653 -3.3406 H 1 noname 0.0313 45 H9 2.4700 -0.7233 -1.6421 H 1 noname 0.0313 46 H10 0.2826 5.3805 -2.0183 H 1 noname 0.0304 47 H11 1.9187 4.5604 -3.6822 H 1 noname 0.0236 48 H12 0.9013 3.1603 -3.4811 H 1 noname 0.0236 49 H13 2.5324 2.9863 -4.1194 H 1 noname 0.0236 50 H14 3.1881 0.5674 0.3212 H 1 noname 0.0240 51 H15 2.6941 2.1424 0.8627 H 1 noname 0.0240 52 H16 4.2600 1.9408 0.0967 H 1 noname 0.0240 53 H17 3.9837 -1.8367 -3.7416 H 1 noname 0.0273 54 H18 4.1071 -2.1317 -2.0209 H 1 noname 0.0273 55 H19 7.4183 0.7976 -4.7895 H 1 noname 0.0280 56 H20 7.1398 2.2661 -3.9988 H 1 noname 0.0280 57 H21 5.4870 -0.0433 -5.6584 H 1 noname 0.0239 58 H22 3.8814 0.2371 -5.0329 H 1 noname 0.0239 59 H23 4.8864 1.6017 -5.4752 H 1 noname 0.0239 60 H24 7.7912 1.0542 -1.8060 H 1 noname 0.0347 61 H25 9.0305 1.1175 -3.0771 H 1 noname 0.0347 62 H26 -0.7872 5.2265 0.2205 H 1 noname 0.0299 63 H27 0.6260 5.8751 1.0159 H 1 noname 0.0299 64 H28 -0.3769 0.5547 -0.3395 H 1 noname 0.2104 65 H29 1.8065 7.2667 -2.0547 H 1 noname 0.0233 66 H30 2.8700 5.8388 -2.0005 H 1 noname 0.0233 67 H31 2.5422 6.7131 -0.5310 H 1 noname 0.0233 68 H32 7.7997 -3.3672 -2.1680 H 1 noname 0.0240 69 H33 7.7283 -2.9160 -4.4459 H 1 noname 0.0240 70 H34 5.9485 -2.9353 -4.4279 H 1 noname 0.0240 71 H35 6.8164 -1.5558 -5.1435 H 1 noname 0.0240 72 H36 6.0228 -3.3900 -2.0655 H 1 noname 0.0240 73 H37 6.9655 -2.3705 -0.9518 H 1 noname 0.0240 74 H38 -1.1785 7.2934 -0.9882 H 1 noname 0.0645 75 H39 1.1963 8.1962 0.3032 H 1 noname 0.0607 76 H40 -2.2535 6.7798 0.9781 H 1 noname 0.2108 77 H41 -1.1987 10.4791 -1.9285 H 1 noname 0.0281 78 H42 -1.9498 9.4076 -0.7220 H 1 noname 0.0281 79 H43 -1.4615 11.0573 -0.2657 H 1 noname 0.0281 80 H44 3.2515 10.7283 -0.3772 H 1 noname 0.2216 @BOND 1 10 1 1 2 1 64 1 3 2 22 2 4 3 28 2 5 4 32 1 6 4 76 1 7 5 36 1 8 5 80 1 9 6 36 2 10 7 8 1 11 7 9 1 12 7 14 1 13 7 19 1 14 8 10 1 15 8 11 1 16 8 20 1 17 9 13 1 18 9 18 1 19 9 37 1 20 10 13 1 21 10 38 1 22 11 15 2 23 11 17 1 24 12 15 1 25 12 16 1 26 12 24 1 27 12 25 1 28 13 39 1 29 13 40 1 30 14 22 1 31 14 41 1 32 14 42 1 33 15 22 1 34 16 21 1 35 16 23 1 36 16 43 1 37 17 21 1 38 17 44 1 39 17 45 1 40 18 27 1 41 18 29 1 42 18 46 1 43 19 47 1 44 19 48 1 45 19 49 1 46 20 50 1 47 20 51 1 48 20 52 1 49 21 53 1 50 21 54 1 51 23 28 1 52 23 30 1 53 23 31 1 54 24 26 1 55 24 55 1 56 24 56 1 57 25 57 1 58 25 58 1 59 25 59 1 60 26 28 1 61 26 60 1 62 26 61 1 63 27 32 1 64 27 62 1 65 27 63 1 66 29 65 1 67 29 66 1 68 29 67 1 69 30 69 1 70 30 70 1 71 30 71 1 72 31 68 1 73 31 72 1 74 31 73 1 75 32 33 1 76 32 74 1 77 33 34 2 78 33 75 1 79 34 35 1 80 34 36 1 81 35 77 1 82 35 78 1 83 35 79 1 @SUBSTRUCTURE 1 noname 1