@MOLECULE 92938979 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 5.6038 2.8066 -2.6594 O.3 1 noname -0.2060 2 O2 1.5984 2.7340 -0.7976 O.3 1 noname -0.2060 3 O3 4.0208 1.2126 -2.4994 O.2 1 noname -0.2527 4 O4 1.7458 0.5450 -1.3066 O.2 1 noname -0.2527 5 C1 3.4476 1.4067 0.0647 C.3 1 noname 0.0609 6 C2 4.5390 2.3607 -0.5164 C.3 1 noname 0.0609 7 C3 3.9163 -0.0730 0.0454 C.3 1 noname -0.0220 8 C4 5.9065 2.1671 0.2139 C.3 1 noname -0.0220 9 C5 6.1838 0.7990 0.6574 C.2 1 noname -0.0876 10 C6 5.2834 -0.1999 0.5687 C.2 1 noname -0.0876 11 C7 2.2205 1.5387 -0.7152 C.2 1 noname 0.1421 12 C8 4.7071 2.0964 -1.9424 C.2 1 noname 0.1421 13 C9 6.2416 2.2168 -3.7827 C.3 1 noname 0.0564 14 C10 0.8528 3.0677 -1.9592 C.3 1 noname 0.0564 15 C11 7.7553 2.2023 -3.5602 C.3 1 noname -0.0292 16 C12 1.4439 4.3246 -2.6009 C.3 1 noname -0.0292 17 C13 8.4426 1.5669 -4.7705 C.3 1 noname -0.0539 18 C14 0.6405 4.6842 -3.8524 C.3 1 noname -0.0539 19 C15 1.2316 5.9410 -4.4942 C.3 1 noname -0.0653 20 C16 9.9563 1.5523 -4.5480 C.3 1 noname -0.0653 21 H1 3.3244 1.6631 1.1170 H 1 noname 0.0420 22 H2 4.2149 3.3995 -0.4526 H 1 noname 0.0420 23 H3 5.9620 2.8438 1.0666 H 1 noname 0.0318 24 H4 3.2387 -0.6767 0.6492 H 1 noname 0.0318 25 H5 3.9140 -0.4936 -0.9602 H 1 noname 0.0318 26 H6 6.7304 2.5207 -0.4060 H 1 noname 0.0318 27 H7 7.0745 0.5986 1.0404 H 1 noname 0.0572 28 H8 5.5671 -1.0949 0.8826 H 1 noname 0.0572 29 H9 -0.1851 3.2543 -1.6835 H 1 noname 0.0573 30 H10 0.8973 2.2419 -2.6692 H 1 noname 0.0573 31 H11 5.8832 1.1953 -3.9092 H 1 noname 0.0573 32 H12 6.0114 2.7960 -4.6769 H 1 noname 0.0573 33 H13 1.3993 5.1504 -1.8909 H 1 noname 0.0290 34 H14 7.9856 1.6231 -2.6660 H 1 noname 0.0290 35 H15 8.1138 3.2239 -3.4337 H 1 noname 0.0290 36 H16 2.4818 4.1380 -2.8766 H 1 noname 0.0290 37 H17 -0.3974 4.8707 -3.5768 H 1 noname 0.0264 38 H18 0.6851 3.8584 -4.5625 H 1 noname 0.0264 39 H19 8.0841 0.5453 -4.8970 H 1 noname 0.0264 40 H20 8.2123 2.1460 -5.6647 H 1 noname 0.0264 41 H21 10.4459 1.0996 -5.4102 H 1 noname 0.0230 42 H22 10.1866 0.9732 -3.6538 H 1 noname 0.0230 43 H23 10.3147 2.5739 -4.4215 H 1 noname 0.0230 44 H24 0.6593 6.1972 -5.3858 H 1 noname 0.0230 45 H25 1.1871 6.7668 -3.7841 H 1 noname 0.0230 46 H26 2.2695 5.7544 -4.7698 H 1 noname 0.0230 @BOND 1 1 12 1 2 1 13 1 3 2 11 1 4 2 14 1 5 3 12 2 6 4 11 2 7 5 6 1 8 5 7 1 9 5 11 1 10 5 21 1 11 6 8 1 12 6 12 1 13 6 22 1 14 7 10 1 15 7 24 1 16 7 25 1 17 8 9 1 18 8 23 1 19 8 26 1 20 9 10 2 21 9 27 1 22 10 28 1 23 13 15 1 24 13 31 1 25 13 32 1 26 14 16 1 27 14 29 1 28 14 30 1 29 15 17 1 30 15 34 1 31 15 35 1 32 16 18 1 33 16 33 1 34 16 36 1 35 17 20 1 36 17 39 1 37 17 40 1 38 18 19 1 39 18 37 1 40 18 38 1 41 19 44 1 42 19 45 1 43 19 46 1 44 20 41 1 45 20 42 1 46 20 43 1 @SUBSTRUCTURE 1 noname 1