@MOLECULE 102115579 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 2.6201 -2.5394 -1.0173 O.3 1 noname -0.3651 2 O2 1.6681 -0.7480 -2.8412 O.3 1 noname -0.1970 3 O3 1.1720 2.7734 -2.6954 O.2 1 noname -0.2848 4 O4 1.7250 0.4814 -4.8173 O.2 1 noname -0.2593 5 O5 -4.0606 0.3488 -5.0141 O.3 1 noname -0.1964 6 O6 -1.5228 0.7849 -5.7386 O.2 1 noname -0.2890 7 O7 -5.6126 0.5281 -6.5434 O.2 1 noname -0.2542 8 N1 -0.4018 2.3524 -0.4333 N.3 1 noname -0.0666 9 C1 2.8565 -2.1552 0.3524 C.3 1 noname 0.0958 10 C2 3.5587 -1.4680 -0.8198 C.3 1 noname 0.0970 11 C3 0.7025 -0.6347 0.1090 C.3 1 noname 0.0194 12 C4 1.6125 -1.5283 1.0744 C.3 1 noname -0.0050 13 C5 1.5893 0.1330 -1.5706 C.3 1 noname 0.1644 14 C6 3.1563 -0.0699 -1.3979 C.3 1 noname 0.0447 15 C7 -0.6097 0.8707 0.9045 C.3 1 noname 0.0246 16 C8 3.6046 -3.3120 1.0727 C.3 1 noname -0.0329 17 C9 0.8291 1.9548 -1.8132 C.2 1 noname 0.0553 18 C10 2.0351 -0.9515 2.4605 C.3 1 noname -0.0592 19 C11 3.7394 0.9389 -0.6035 C.2 1 noname -0.0821 20 C12 -2.1272 0.4039 1.3565 C.3 1 noname -0.0115 21 C13 2.9705 1.7167 0.1365 C.2 1 noname -0.0846 22 C14 -2.0420 -0.7439 2.2883 C.2 1 noname -0.0543 23 C15 1.3930 -0.5832 -4.2486 C.2 1 noname 0.1031 24 C16 1.5066 1.5172 0.3146 C.3 1 noname -0.0290 25 C17 -2.6790 -1.9650 1.9660 C.2 1 noname -0.0568 26 C18 -1.3109 -0.6555 3.4993 C.2 1 noname -0.0568 27 C19 0.4757 -1.4832 -4.9095 C.2 1 noname 0.0847 28 C20 -0.7951 0.3920 -1.3260 C.3 1 noname -0.0223 29 C21 -2.5681 -3.0736 2.8177 C.2 1 noname -0.0604 30 C22 -1.1343 -1.7871 4.3133 C.2 1 noname -0.0604 31 C23 -0.8629 -1.3437 -5.2541 C.2 1 noname 0.0738 32 C24 -0.7516 -0.2037 -2.6079 C.3 1 noname -0.0587 33 C25 -2.2588 0.9424 -1.7487 C.2 1 noname -0.0655 34 C26 -1.7847 -2.9896 3.9831 C.2 1 noname -0.0616 35 C27 -3.2238 0.5924 -2.7385 C.2 1 noname -0.0538 36 C28 -1.8318 -0.2626 -5.1258 C.2 1 noname 0.1161 37 C29 -3.0656 -0.1807 -4.1275 C.3 1 noname 0.1502 38 C30 -4.6223 0.7873 -2.3010 C.3 1 noname -0.0409 39 C31 -4.8061 -0.2392 -5.9814 C.2 1 noname 0.1428 40 C32 -4.7281 -1.6456 -6.3991 C.3 1 noname 0.0221 41 H1 4.5928 -1.7829 -0.9721 H 1 noname 0.0641 42 H2 0.1819 -1.5203 -0.2753 H 1 noname 0.0358 43 H3 1.0024 -2.4005 1.3830 H 1 noname 0.0335 44 H4 3.7201 0.0465 -2.3442 H 1 noname 0.0409 45 H5 -0.1917 1.3356 1.8745 H 1 noname 0.0477 46 H6 3.8127 -3.0479 2.1055 H 1 noname 0.0261 47 H7 2.9868 -4.2091 1.0570 H 1 noname 0.0261 48 H8 4.5571 -3.5347 0.5979 H 1 noname 0.0261 49 H9 1.1904 -0.4223 2.8739 H 1 noname 0.0234 50 H10 2.3152 -1.7182 3.1829 H 1 noname 0.0234 51 H11 2.8858 -0.2716 2.3838 H 1 noname 0.0234 52 H12 -0.8656 3.1912 -0.3810 H 1 noname 0.1314 53 H13 4.7280 1.0569 -0.5897 H 1 noname 0.0577 54 H14 -2.8528 0.1672 0.5818 H 1 noname 0.0332 55 H15 -2.5868 1.2389 1.8946 H 1 noname 0.0332 56 H16 3.4647 2.3920 0.6892 H 1 noname 0.0572 57 H17 1.3684 2.5362 0.7423 H 1 noname 0.0315 58 H18 1.7314 1.1092 1.2799 H 1 noname 0.0315 59 H19 -3.2315 -2.0588 1.1089 H 1 noname 0.0625 60 H20 -0.8684 0.2216 3.7887 H 1 noname 0.0625 61 H21 0.8453 -2.4113 -5.0114 H 1 noname 0.0687 62 H22 -1.3832 -0.4581 -0.8974 H 1 noname 0.0346 63 H23 -3.0567 -3.9378 2.5783 H 1 noname 0.0622 64 H24 -0.5326 -1.7314 5.1394 H 1 noname 0.0622 65 H25 -1.2828 -2.1830 -5.5636 H 1 noname 0.0663 66 H26 -1.0084 -1.2528 -2.7786 H 1 noname 0.0236 67 H27 -0.5864 0.5600 -3.3827 H 1 noname 0.0236 68 H28 0.3000 -0.4775 -2.5221 H 1 noname 0.0236 69 H29 -2.5866 1.6007 -1.0705 H 1 noname 0.0579 70 H30 -1.6910 -3.8025 4.5931 H 1 noname 0.0622 71 H31 -3.3001 -1.2234 -3.8753 H 1 noname 0.0745 72 H32 -5.1505 -0.1655 -2.3374 H 1 noname 0.0277 73 H33 -5.1138 1.5007 -2.9623 H 1 noname 0.0277 74 H34 -4.6336 1.1702 -1.2805 H 1 noname 0.0277 75 H35 -4.9557 -2.2900 -5.5499 H 1 noname 0.0336 76 H36 -5.4480 -1.8281 -7.1969 H 1 noname 0.0336 77 H37 -3.7228 -1.8621 -6.7603 H 1 noname 0.0336 @BOND 1 1 9 1 2 1 10 1 3 13 2 1 4 2 23 1 5 3 17 2 6 4 23 2 7 37 5 1 8 5 39 1 9 6 36 2 10 7 39 2 11 8 15 1 12 8 17 1 13 8 52 1 14 9 10 1 15 9 12 1 16 9 16 1 17 10 14 1 18 10 41 1 19 11 12 1 20 11 13 1 21 11 15 1 22 11 42 1 23 12 18 1 24 12 43 1 25 13 14 1 26 13 17 1 27 14 19 1 28 14 44 1 29 15 20 1 30 15 45 1 31 16 46 1 32 16 47 1 33 16 48 1 34 18 49 1 35 18 50 1 36 18 51 1 37 19 21 2 38 19 53 1 39 20 22 1 40 20 54 1 41 20 55 1 42 21 24 1 43 21 56 1 44 22 25 2 45 22 26 1 46 23 27 1 47 24 28 1 48 24 57 1 49 24 58 1 50 25 29 1 51 25 59 1 52 26 30 2 53 26 60 1 54 27 31 2 55 27 61 1 56 28 32 1 57 28 33 1 58 28 62 1 59 29 34 2 60 29 63 1 61 30 34 1 62 30 64 1 63 31 36 1 64 31 65 1 65 32 66 1 66 32 67 1 67 32 68 1 68 33 35 2 69 33 69 1 70 34 70 1 71 35 37 1 72 35 38 1 73 36 37 1 74 37 71 1 75 38 72 1 76 38 73 1 77 38 74 1 78 39 40 1 79 40 75 1 80 40 76 1 81 40 77 1 @SUBSTRUCTURE 1 noname 1