@MOLECULE 66558664 86 90 1 SMALL USER_CHARGES @ATOM 1 O1 4.9558 3.8887 3.5285 O.3 1 noname -0.3811 2 O2 -7.2849 -5.6273 1.9334 O.3 1 noname -0.3786 3 O3 -0.4366 4.7584 0.1918 O.2 1 noname -0.2958 4 O4 -4.2733 1.9609 -1.2720 O.2 1 noname -0.2925 5 N1 2.5045 0.9031 2.0824 N.3 1 noname -0.1318 6 N2 -4.7659 -4.6574 3.0578 N.3 1 noname -0.2944 7 N3 -2.2033 3.5202 -0.5729 N.3 1 noname -0.0745 8 N4 -5.8859 2.7520 -2.4923 N.3 1 noname 0.0084 9 C1 3.0135 1.5867 3.2838 C.3 1 noname 0.0188 10 C2 4.5558 1.3984 3.5352 C.3 1 noname -0.0134 11 C3 2.5492 3.0807 3.5494 C.3 1 noname -0.0134 12 C4 3.6506 3.9844 4.1558 C.3 1 noname 0.0482 13 C5 5.3634 2.6081 3.0113 C.3 1 noname 0.0482 14 C6 1.2136 1.1697 1.7308 C.2 1 noname -0.0224 15 C7 3.0937 -0.3417 1.5800 C.3 1 noname 0.0006 16 C8 0.7976 2.2212 0.8779 C.2 1 noname -0.0224 17 C9 0.3345 0.2182 2.2697 C.2 1 noname -0.0391 18 C10 2.6660 -0.9428 0.2100 C.3 1 noname -0.0520 19 C11 -1.0828 0.3787 2.0380 C.2 1 noname -0.0392 20 C12 -0.6061 2.4713 0.7609 C.2 1 noname -0.0184 21 C13 -1.5808 1.5363 1.2652 C.2 1 noname -0.0369 22 C14 1.8445 2.9436 0.0729 C.3 1 noname 0.0109 23 C15 -1.9325 -0.6342 2.6602 C.2 1 noname -0.0399 24 C16 -4.6610 -3.6760 4.1644 C.3 1 noname 0.0236 25 C17 -5.3559 -5.9033 3.6371 C.3 1 noname 0.0222 26 C18 -5.3243 -4.1050 1.7687 C.3 1 noname 0.0222 27 C19 -3.7227 -2.5963 3.8133 C.2 1 noname -0.0470 28 C20 -1.0669 3.6636 0.1273 C.2 1 noname 0.0124 29 C21 -3.3422 -0.4950 2.6488 C.2 1 noname -0.0448 30 C22 -1.4745 -1.8071 3.3634 C.2 1 noname -0.0448 31 C23 -6.6015 -6.4870 2.9006 C.3 1 noname 0.0595 32 C24 -6.8657 -4.2534 1.7044 C.3 1 noname 0.0595 33 C25 -4.2152 -1.4258 3.2226 C.2 1 noname -0.0485 34 C26 -2.3381 -2.7612 3.9290 C.2 1 noname -0.0485 35 C27 -2.8055 4.5613 -1.2880 C.3 1 noname 0.0333 36 C28 -4.0946 4.2559 -1.9423 C.2 1 noname 0.0437 37 C29 -4.7524 5.3007 -2.6790 C.2 1 noname -0.0088 38 C30 -4.7160 2.9748 -1.8762 C.2 1 noname 0.0427 39 C31 -5.9832 4.9940 -3.3007 C.2 1 noname -0.0408 40 C32 -6.5384 3.7047 -3.1964 C.2 1 noname -0.0849 41 C33 -4.2773 6.7114 -2.8707 C.3 1 noname -0.0392 42 C34 -7.8077 3.2983 -3.8077 C.3 1 noname -0.0293 43 H1 2.5238 1.0354 4.0959 H 1 noname 0.0472 44 H2 5.0136 0.5476 3.0354 H 1 noname 0.0306 45 H3 4.7297 1.2029 4.5931 H 1 noname 0.0306 46 H4 1.6533 3.1094 4.1905 H 1 noname 0.0306 47 H5 2.2523 3.6007 2.6522 H 1 noname 0.0306 48 H6 5.3051 2.6424 1.9088 H 1 noname 0.0566 49 H7 6.4053 2.4117 3.2787 H 1 noname 0.0566 50 H8 3.3362 5.0231 4.0636 H 1 noname 0.0566 51 H9 3.7233 3.7525 5.2190 H 1 noname 0.0566 52 H10 2.9251 -1.0422 2.4066 H 1 noname 0.0432 53 H11 4.1551 -0.2794 1.4342 H 1 noname 0.0432 54 H12 0.7256 -0.5703 2.7723 H 1 noname 0.0645 55 H13 3.2211 -1.8631 0.0278 H 1 noname 0.0243 56 H14 1.5980 -1.1599 0.2259 H 1 noname 0.0243 57 H15 2.8795 -0.2267 -0.5836 H 1 noname 0.0243 58 H16 -2.5877 1.6866 1.1375 H 1 noname 0.0637 59 H17 1.6242 2.8363 -0.9892 H 1 noname 0.0280 60 H18 1.8426 4.0005 0.3394 H 1 noname 0.0280 61 H19 2.8248 2.5170 0.2855 H 1 noname 0.0280 62 H20 -5.6440 -3.2513 4.3678 H 1 noname 0.0481 63 H21 -4.2765 -4.2373 5.0161 H 1 noname 0.0481 64 H22 -5.0566 -3.0523 1.6784 H 1 noname 0.0454 65 H23 -4.9419 -4.7283 0.9604 H 1 noname 0.0454 66 H24 -5.5995 -5.7362 4.6863 H 1 noname 0.0454 67 H25 -4.5750 -6.6597 3.7161 H 1 noname 0.0454 68 H26 -3.8064 0.2865 2.2148 H 1 noname 0.0629 69 H27 -0.5013 -2.0557 3.5057 H 1 noname 0.0629 70 H28 -7.2221 -3.9226 0.7289 H 1 noname 0.0579 71 H29 -7.2785 -3.6312 2.4985 H 1 noname 0.0579 72 H30 -7.3203 -6.8509 3.6348 H 1 noname 0.0579 73 H31 -6.2750 -7.3531 2.3249 H 1 noname 0.0579 74 H32 -5.2145 -1.2448 3.1513 H 1 noname 0.0626 75 H33 -1.9380 -3.5781 4.3956 H 1 noname 0.0626 76 H34 -2.6200 2.6452 -0.5887 H 1 noname 0.1317 77 H35 -2.9245 5.4277 -0.6374 H 1 noname 0.0485 78 H36 -2.1043 4.9814 -2.0090 H 1 noname 0.0485 79 H37 -6.4912 5.6980 -3.8352 H 1 noname 0.0638 80 H38 -6.2544 1.8624 -2.4121 H 1 noname 0.1371 81 H39 -4.1783 7.1966 -1.8997 H 1 noname 0.0280 82 H40 -4.9984 7.2582 -3.4783 H 1 noname 0.0280 83 H41 -3.3102 6.7039 -3.3734 H 1 noname 0.0280 84 H42 -8.6145 3.9175 -3.4155 H 1 noname 0.0290 85 H43 -8.0056 2.2524 -3.5732 H 1 noname 0.0290 86 H44 -7.7467 3.4231 -4.8888 H 1 noname 0.0290 @BOND 1 1 12 1 2 1 13 1 3 2 31 1 4 2 32 1 5 3 28 2 6 4 38 2 7 5 9 1 8 5 14 1 9 5 15 1 10 6 24 1 11 6 25 1 12 6 26 1 13 7 28 1 14 7 35 1 15 7 76 1 16 8 38 1 17 8 40 1 18 8 80 1 19 9 10 1 20 9 11 1 21 9 43 1 22 10 13 1 23 10 44 1 24 10 45 1 25 11 12 1 26 11 46 1 27 11 47 1 28 12 50 1 29 12 51 1 30 13 48 1 31 13 49 1 32 14 16 1 33 14 17 2 34 15 18 1 35 15 52 1 36 15 53 1 37 16 20 2 38 16 22 1 39 17 19 1 40 17 54 1 41 18 55 1 42 18 56 1 43 18 57 1 44 19 21 2 45 19 23 1 46 20 21 1 47 20 28 1 48 21 58 1 49 22 59 1 50 22 60 1 51 22 61 1 52 23 29 2 53 23 30 1 54 24 27 1 55 24 62 1 56 24 63 1 57 25 31 1 58 25 66 1 59 25 67 1 60 26 32 1 61 26 64 1 62 26 65 1 63 27 33 2 64 27 34 1 65 29 33 1 66 29 68 1 67 30 34 2 68 30 69 1 69 31 72 1 70 31 73 1 71 32 70 1 72 32 71 1 73 33 74 1 74 34 75 1 75 35 36 1 76 35 77 1 77 35 78 1 78 36 37 2 79 36 38 1 80 37 39 1 81 37 41 1 82 39 40 2 83 39 79 1 84 40 42 1 85 41 81 1 86 41 82 1 87 41 83 1 88 42 84 1 89 42 85 1 90 42 86 1 @SUBSTRUCTURE 1 noname 1