@MOLECULE 78210211 65 64 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1294 0.4943 -2.9860 O.3 1 noname -0.3676 2 O2 -7.4066 1.1675 -5.6123 O.3 1 noname -0.2105 3 O3 -7.6285 -0.2101 -3.8473 O.2 1 noname -0.2451 4 C1 -3.7663 -1.5034 -2.9928 C.3 1 noname -0.0293 5 C2 -3.2345 -2.6030 -3.9400 C.3 1 noname -0.0476 6 C3 -4.5607 -0.5135 -3.8330 C.3 1 noname 0.0478 7 C4 -2.4137 -3.6164 -3.1437 C.3 1 noname -0.0349 8 C5 -5.9237 1.4449 -3.7186 C.3 1 noname 0.1425 9 C6 -6.4274 2.5438 -2.7692 C.3 1 noname -0.0199 10 C7 -1.9101 -4.6815 -3.9935 C.2 1 noname -0.0870 11 C8 -5.2519 3.2750 -2.0933 C.3 1 noname -0.0624 12 C9 -7.0665 0.7851 -4.3706 C.2 1 noname 0.1500 13 C10 -0.7550 -4.7286 -4.6881 C.2 1 noname -0.0859 14 C11 0.2960 -3.7190 -4.7514 C.3 1 noname -0.0169 15 C12 1.6382 -4.2958 -4.6496 C.2 1 noname -0.0844 16 C13 2.5424 -4.1430 -3.6593 C.2 1 noname -0.0844 17 C14 2.3881 -3.3825 -2.4301 C.3 1 noname -0.0169 18 C15 2.4920 -4.2188 -1.2299 C.2 1 noname -0.0844 19 C16 0.0890 -4.3242 -0.6174 C.3 1 noname -0.0169 20 C17 1.4890 -4.5546 -0.4030 C.2 1 noname -0.0844 21 C18 -2.0115 -5.5579 1.1443 C.3 1 noname -0.0169 22 C19 -0.5767 -5.6051 -0.8520 C.2 1 noname -0.0844 23 C20 -1.5114 -6.1508 -0.0857 C.2 1 noname -0.0844 24 C21 -3.4070 -5.1647 0.9562 C.2 1 noname -0.0860 25 C22 -3.0929 -2.6845 0.9645 C.3 1 noname -0.0379 26 C23 -3.8728 -3.8895 0.9047 C.2 1 noname -0.0871 27 C24 -3.1989 -1.9678 2.3107 C.3 1 noname -0.0619 28 H1 -4.4202 -1.9429 -2.2304 H 1 noname 0.0290 29 H2 -2.9464 -0.9726 -2.4996 H 1 noname 0.0290 30 H3 -4.0694 -3.1150 -4.4277 H 1 noname 0.0270 31 H4 -2.6039 -2.1405 -4.7084 H 1 noname 0.0270 32 H5 -5.3378 -1.0973 -4.3283 H 1 noname 0.0566 33 H6 -3.9205 -0.0571 -4.5929 H 1 noname 0.0566 34 H7 -3.0311 -4.0519 -2.3518 H 1 noname 0.0309 35 H8 -1.6413 -3.0315 -2.6667 H 1 noname 0.0309 36 H9 -5.2907 1.9188 -4.4787 H 1 noname 0.0713 37 H10 -7.0659 2.0945 -2.0043 H 1 noname 0.0296 38 H11 -7.0170 3.2649 -3.3431 H 1 noname 0.0296 39 H12 -2.5301 -5.4530 -4.1039 H 1 noname 0.0572 40 H13 -5.6388 4.0498 -1.4332 H 1 noname 0.0231 41 H14 -4.6576 2.5747 -1.5023 H 1 noname 0.0231 42 H15 -4.6104 3.7338 -2.8497 H 1 noname 0.0231 43 H16 -0.6184 -5.5424 -5.2499 H 1 noname 0.0575 44 H17 0.1206 -2.9221 -4.0392 H 1 noname 0.0353 45 H18 0.2319 -3.2343 -5.7277 H 1 noname 0.0353 46 H19 1.9427 -4.8413 -5.4285 H 1 noname 0.0575 47 H20 3.4319 -4.5842 -3.7825 H 1 noname 0.0575 48 H21 1.4957 -2.7675 -2.4200 H 1 noname 0.0353 49 H22 3.1837 -2.6371 -2.3823 H 1 noname 0.0353 50 H23 -7.9700 0.5840 -6.1576 H 1 noname 0.2214 51 H24 3.4309 -4.5204 -0.9769 H 1 noname 0.0575 52 H25 -0.2199 -3.7195 0.2057 H 1 noname 0.0353 53 H26 -0.0899 -3.7255 -1.4718 H 1 noname 0.0353 54 H27 1.7470 -5.0367 0.4426 H 1 noname 0.0575 55 H28 -1.9162 -6.2684 1.9558 H 1 noname 0.0353 56 H29 -1.4411 -4.7130 1.4478 H 1 noname 0.0353 57 H30 -0.3008 -6.1054 -1.6682 H 1 noname 0.0575 58 H31 -1.8852 -7.0293 -0.3757 H 1 noname 0.0575 59 H32 -4.1075 -5.8970 0.8519 H 1 noname 0.0575 60 H33 -3.4055 -2.0094 0.1678 H 1 noname 0.0307 61 H34 -2.0406 -2.9548 0.8759 H 1 noname 0.0307 62 H35 -4.8636 -3.7530 0.7984 H 1 noname 0.0572 63 H36 -2.5871 -1.0658 2.2913 H 1 noname 0.0233 64 H37 -4.2382 -1.6979 2.4978 H 1 noname 0.0233 65 H38 -2.8468 -2.6286 3.1028 H 1 noname 0.0233 @BOND 1 1 6 1 2 1 8 1 3 2 12 1 4 2 50 1 5 3 12 2 6 4 5 1 7 4 6 1 8 4 28 1 9 4 29 1 10 5 7 1 11 5 30 1 12 5 31 1 13 6 32 1 14 6 33 1 15 7 10 1 16 7 34 1 17 7 35 1 18 8 9 1 19 8 12 1 20 8 36 1 21 9 11 1 22 9 37 1 23 9 38 1 24 10 13 2 25 10 39 1 26 11 40 1 27 11 41 1 28 11 42 1 29 13 14 1 30 13 43 1 31 14 15 1 32 14 44 1 33 14 45 1 34 15 16 2 35 15 46 1 36 16 17 1 37 16 47 1 38 17 18 1 39 17 48 1 40 17 49 1 41 18 20 2 42 18 51 1 43 19 20 1 44 19 22 1 45 19 52 1 46 19 53 1 47 20 54 1 48 21 23 1 49 21 24 1 50 21 55 1 51 21 56 1 52 22 23 2 53 22 57 1 54 23 58 1 55 24 26 2 56 24 59 1 57 25 26 1 58 25 27 1 59 25 60 1 60 25 61 1 61 26 62 1 62 27 63 1 63 27 64 1 64 27 65 1 @SUBSTRUCTURE 1 noname 1