@MOLECULE 56842686 69 70 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3883 -10.6443 0.6847 O.3 1 noname -0.3413 2 O2 -1.5290 -8.8594 -1.5408 O.3 1 noname -0.3470 3 O3 -2.6610 -7.1301 -2.3829 O.3 1 noname -0.3413 4 O4 -1.9503 -11.1450 2.8336 O.3 1 noname -0.3495 5 O5 1.5815 -11.6058 -1.4121 O.3 1 noname -0.3874 6 O6 0.8634 -14.0064 0.4845 O.3 1 noname -0.3873 7 O7 0.7810 -11.2704 2.7626 O.3 1 noname -0.3849 8 O8 0.1754 -8.4506 -3.6611 O.3 1 noname -0.3849 9 O9 -2.7332 -7.3602 -5.5464 O.3 1 noname -0.3873 10 O10 -0.0909 -5.3474 -4.2026 O.3 1 noname -0.3874 11 O11 -3.0120 -4.7226 -0.9378 O.3 1 noname -0.3934 12 C1 -0.3312 -10.5831 -0.2986 C.3 1 noname 0.1128 13 C2 0.4406 -11.9038 -0.6063 C.3 1 noname 0.1112 14 C3 0.8928 -12.5977 0.7086 C.3 1 noname 0.1134 15 C4 0.0655 -12.2334 1.9772 C.3 1 noname 0.1333 16 C5 -1.3474 -11.6870 1.6668 C.3 1 noname 0.1863 17 C6 -1.1898 -8.4441 -4.0519 C.3 1 noname 0.1333 18 C7 -2.1114 -8.4172 -2.7572 C.3 1 noname 0.1865 19 C8 -1.4626 -7.2240 -4.9272 C.3 1 noname 0.1134 20 C9 -1.4076 -5.8756 -4.1438 C.3 1 noname 0.1112 21 C10 -1.0610 -10.1854 -1.5641 C.3 1 noname 0.0790 22 C11 -1.8681 -5.9523 -2.6656 C.3 1 noname 0.1124 23 C12 -3.9362 -10.1807 3.7990 C.3 1 noname -0.0179 24 C13 -3.2870 -10.7643 2.5425 C.3 1 noname 0.0528 25 C14 -2.6739 -4.6993 -2.3168 C.3 1 noname 0.0722 26 C15 -5.3764 -9.7705 3.4853 C.3 1 noname -0.0483 27 C16 -3.1453 -8.9544 4.2590 C.3 1 noname -0.0511 28 C17 -6.1673 -10.9968 3.0253 C.3 1 noname -0.0532 29 C18 -3.7946 -8.3707 5.5154 C.3 1 noname -0.0650 30 C19 -7.6075 -10.5866 2.7116 C.3 1 noname -0.0561 31 C20 -8.3984 -11.8129 2.2516 C.3 1 noname -0.0654 32 H1 0.3777 -9.7984 0.0024 H 1 noname 0.0657 33 H2 -0.1842 -12.6006 -1.1859 H 1 noname 0.0657 34 H3 1.9358 -12.3286 0.8890 H 1 noname 0.0658 35 H4 -0.0593 -13.1224 2.5980 H 1 noname 0.0682 36 H5 -1.9886 -12.4973 1.3082 H 1 noname 0.0951 37 H6 -1.3742 -9.3660 -4.6035 H 1 noname 0.0682 38 H7 -2.9467 -9.0480 -2.9936 H 1 noname 0.0951 39 H8 -0.7284 -7.2122 -5.7328 H 1 noname 0.0658 40 H9 -2.0364 -5.1614 -4.6754 H 1 noname 0.0657 41 H10 -1.8985 -10.8634 -1.7289 H 1 noname 0.0596 42 H11 -0.3874 -10.2614 -2.4177 H 1 noname 0.0596 43 H12 -0.9641 -6.0335 -2.0620 H 1 noname 0.0657 44 H13 -3.9361 -10.9307 4.5898 H 1 noname 0.0326 45 H14 -3.8504 -11.6380 2.2147 H 1 noname 0.0570 46 H15 -3.2871 -10.0143 1.7516 H 1 noname 0.0570 47 H16 -3.5854 -4.6756 -2.9140 H 1 noname 0.0591 48 H17 -2.0770 -3.8125 -2.5296 H 1 noname 0.0591 49 H18 -5.8389 -9.3547 4.3804 H 1 noname 0.0270 50 H19 -5.3765 -9.0204 2.6944 H 1 noname 0.0270 51 H20 2.0688 -12.4334 -1.6073 H 1 noname 0.2106 52 H21 -3.1454 -8.2043 3.4681 H 1 noname 0.0267 53 H22 -2.1193 -9.2466 4.4824 H 1 noname 0.0267 54 H23 1.4728 -14.2333 -0.2488 H 1 noname 0.2106 55 H24 1.6436 -11.6471 3.0351 H 1 noname 0.2108 56 H25 -6.1672 -11.7469 3.8162 H 1 noname 0.0266 57 H26 -5.7048 -11.4126 2.1301 H 1 noname 0.0266 58 H27 0.7436 -8.4672 -4.4594 H 1 noname 0.2108 59 H28 -2.7415 -8.1683 -6.1007 H 1 noname 0.2106 60 H29 0.1574 -5.1921 -5.1379 H 1 noname 0.2106 61 H30 -3.2311 -7.4971 5.8432 H 1 noname 0.0230 62 H31 -4.8206 -8.0785 5.2920 H 1 noname 0.0230 63 H32 -3.7944 -9.1208 6.3063 H 1 noname 0.0230 64 H33 -8.0700 -10.1708 3.6067 H 1 noname 0.0264 65 H34 -7.6076 -9.8366 1.9207 H 1 noname 0.0264 66 H35 -3.5281 -3.9200 -0.7144 H 1 noname 0.2101 67 H36 -9.4244 -11.5207 2.0281 H 1 noname 0.0230 68 H37 -8.3983 -12.5630 3.0425 H 1 noname 0.0230 69 H38 -7.9359 -12.2287 1.3564 H 1 noname 0.0230 @BOND 1 1 12 1 2 1 16 1 3 18 2 1 4 2 21 1 5 3 18 1 6 3 22 1 7 16 4 1 8 4 24 1 9 13 5 1 10 5 51 1 11 14 6 1 12 6 54 1 13 15 7 1 14 7 55 1 15 17 8 1 16 8 58 1 17 19 9 1 18 9 59 1 19 20 10 1 20 10 60 1 21 11 25 1 22 11 66 1 23 12 13 1 24 12 21 1 25 12 32 1 26 13 14 1 27 13 33 1 28 14 15 1 29 14 34 1 30 15 16 1 31 15 35 1 32 16 36 1 33 17 18 1 34 17 19 1 35 17 37 1 36 18 38 1 37 19 20 1 38 19 39 1 39 20 22 1 40 20 40 1 41 21 41 1 42 21 42 1 43 22 25 1 44 22 43 1 45 23 24 1 46 23 26 1 47 23 27 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 28 1 54 26 49 1 55 26 50 1 56 27 29 1 57 27 52 1 58 27 53 1 59 28 30 1 60 28 56 1 61 28 57 1 62 29 61 1 63 29 62 1 64 29 63 1 65 30 31 1 66 30 64 1 67 30 65 1 68 31 67 1 69 31 68 1 70 31 69 1 @SUBSTRUCTURE 1 noname 1