@MOLECULE 86278200 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0369 2.4002 -0.2818 O.3 1 noname -0.2069 2 O2 -2.3319 3.8475 -0.0158 O.2 1 noname -0.2542 3 C1 3.0378 0.4022 0.7280 C.3 1 noname -0.0533 4 C2 4.4426 0.9702 0.9398 C.3 1 noname -0.0533 5 C3 2.0374 1.5523 0.5954 C.3 1 noname -0.0533 6 C4 5.4430 -0.1798 1.0724 C.3 1 noname -0.0533 7 C5 0.6326 0.9843 0.3835 C.3 1 noname -0.0528 8 C6 6.8478 0.3881 1.2843 C.3 1 noname -0.0533 9 C7 -0.3678 2.1343 0.2509 C.3 1 noname -0.0439 10 C8 7.8482 -0.7619 1.4169 C.3 1 noname -0.0535 11 C9 -1.7726 1.5664 0.0391 C.3 1 noname 0.0337 12 C10 -6.4140 2.7692 -0.1445 C.3 1 noname -0.0203 13 C11 9.2530 -0.1940 1.6287 C.3 1 noname -0.0561 14 C12 -5.0221 3.2988 0.2063 C.3 1 noname 0.0589 15 C13 -7.4755 3.7374 0.3814 C.3 1 noname -0.0513 16 C14 -2.7272 2.6638 -0.0874 C.2 1 noname 0.1400 17 C15 -6.6138 1.3952 0.4982 C.3 1 noname -0.0603 18 C16 10.2534 -1.3440 1.7613 C.3 1 noname -0.0654 19 C17 -7.2757 5.1115 -0.2613 C.3 1 noname -0.0650 20 H1 2.7651 -0.2201 1.5803 H 1 noname 0.0266 21 H2 3.0224 -0.1994 -0.1808 H 1 noname 0.0266 22 H3 4.4580 1.5718 1.8486 H 1 noname 0.0266 23 H4 4.7153 1.5925 0.0875 H 1 noname 0.0266 24 H5 2.0529 2.1539 1.5042 H 1 noname 0.0266 25 H6 2.3101 2.1746 -0.2570 H 1 noname 0.0266 26 H7 5.1703 -0.8021 1.9248 H 1 noname 0.0266 27 H8 5.4275 -0.7814 0.1636 H 1 noname 0.0266 28 H9 0.3599 0.3620 1.2359 H 1 noname 0.0267 29 H10 0.6172 0.3827 -0.5253 H 1 noname 0.0267 30 H11 6.8632 0.9897 2.1931 H 1 noname 0.0266 31 H12 7.1205 1.0104 0.4319 H 1 noname 0.0266 32 H13 -0.3523 2.7359 1.1597 H 1 noname 0.0272 33 H14 -0.0951 2.7566 -0.6014 H 1 noname 0.0272 34 H15 7.5755 -1.3842 2.2692 H 1 noname 0.0266 35 H16 7.8327 -1.3635 0.5081 H 1 noname 0.0266 36 H17 -2.0452 0.9441 0.8914 H 1 noname 0.0372 37 H18 -1.7880 0.9648 -0.8697 H 1 noname 0.0372 38 H19 -6.5070 2.6810 -1.2270 H 1 noname 0.0323 39 H20 9.2684 0.4076 2.5375 H 1 noname 0.0264 40 H21 9.5257 0.4283 0.7764 H 1 noname 0.0264 41 H22 -4.9290 3.3870 1.2887 H 1 noname 0.0575 42 H23 -4.8797 4.2777 -0.2516 H 1 noname 0.0575 43 H24 -8.4671 3.3602 0.1315 H 1 noname 0.0267 44 H25 -7.3825 3.8256 1.4638 H 1 noname 0.0267 45 H26 -7.6054 1.0179 0.2482 H 1 noname 0.0234 46 H27 -6.5207 1.4834 1.5806 H 1 noname 0.0234 47 H28 -5.8575 0.7054 0.1235 H 1 noname 0.0234 48 H29 11.2542 -0.9394 1.9123 H 1 noname 0.0230 49 H30 9.9807 -1.9663 2.6137 H 1 noname 0.0230 50 H31 10.2379 -1.9456 0.8525 H 1 noname 0.0230 51 H32 -8.0320 5.8012 0.1134 H 1 noname 0.0230 52 H33 -7.3687 5.0233 -1.3437 H 1 noname 0.0230 53 H34 -6.2841 5.4887 -0.0114 H 1 noname 0.0230 @BOND 1 1 14 1 2 1 16 1 3 2 16 2 4 3 4 1 5 3 5 1 6 3 20 1 7 3 21 1 8 4 6 1 9 4 22 1 10 4 23 1 11 5 7 1 12 5 24 1 13 5 25 1 14 6 8 1 15 6 26 1 16 6 27 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 10 1 21 8 30 1 22 8 31 1 23 9 11 1 24 9 32 1 25 9 33 1 26 10 13 1 27 10 34 1 28 10 35 1 29 11 16 1 30 11 36 1 31 11 37 1 32 12 14 1 33 12 15 1 34 12 17 1 35 12 38 1 36 13 18 1 37 13 39 1 38 13 40 1 39 14 41 1 40 14 42 1 41 15 19 1 42 15 43 1 43 15 44 1 44 17 45 1 45 17 46 1 46 17 47 1 47 18 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 19 53 1 @SUBSTRUCTURE 1 noname 1