@MOLECULE 76971767 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2626 4.9213 0.4510 O.2 1 noname -0.2961 2 O2 -4.1246 7.1882 -1.9716 O.3 1 noname -0.2138 3 O3 -1.9420 7.6604 -1.6788 O.2 1 noname -0.2494 4 O4 0.2458 4.5494 3.2950 O.3 1 noname -0.2189 5 O5 0.8306 5.9863 1.6623 O.2 1 noname -0.2559 6 N1 -3.2361 4.8561 -0.5095 N.3 1 noname -0.0713 7 C1 0.9001 -4.0789 -1.5309 C.3 1 noname -0.0533 8 C2 0.8952 -5.6000 -1.3663 C.3 1 noname -0.0533 9 C3 -0.4014 -3.5011 -0.9712 C.3 1 noname -0.0533 10 C4 2.1967 -6.1777 -1.9260 C.3 1 noname -0.0533 11 C5 -0.3965 -1.9800 -1.1358 C.3 1 noname -0.0533 12 C6 2.1918 -7.6988 -1.7614 C.3 1 noname -0.0533 13 C7 -1.6980 -1.4023 -0.5761 C.3 1 noname -0.0533 14 C8 3.4933 -8.2765 -2.3211 C.3 1 noname -0.0533 15 C9 -1.6932 0.1188 -0.7407 C.3 1 noname -0.0533 16 C10 3.4885 -9.7976 -2.1565 C.3 1 noname -0.0533 17 C11 -2.9947 0.6965 -0.1810 C.3 1 noname -0.0528 18 C12 4.7900 -10.3753 -2.7162 C.3 1 noname -0.0533 19 C13 -2.9898 2.2176 -0.3456 C.3 1 noname -0.0450 20 C14 4.7851 -11.8964 -2.5516 C.3 1 noname -0.0535 21 C15 -4.2913 2.7953 0.2141 C.3 1 noname 0.0212 22 C16 6.0866 -12.4742 -3.1113 C.3 1 noname -0.0561 23 C17 -4.2866 4.2469 0.0570 C.2 1 noname 0.0407 24 C18 6.0817 -13.9953 -2.9467 C.3 1 noname -0.0654 25 C19 -2.8964 6.1716 -0.1323 C.3 1 noname 0.1004 26 C20 -1.4766 6.1881 0.4376 C.3 1 noname -0.0184 27 C21 -1.4077 5.2727 1.6616 C.3 1 noname 0.0355 28 C22 -2.9621 7.0451 -1.3003 C.2 1 noname 0.1440 29 C23 -0.0528 5.2885 2.2055 C.2 1 noname 0.1348 30 H1 0.9838 -3.8281 -2.5884 H 1 noname 0.0266 31 H2 1.7471 -3.6575 -0.9895 H 1 noname 0.0266 32 H3 0.0482 -6.0213 -1.9078 H 1 noname 0.0266 33 H4 0.8115 -5.8507 -0.3089 H 1 noname 0.0266 34 H5 -1.2484 -3.9225 -1.5127 H 1 noname 0.0266 35 H6 -0.4851 -3.7519 0.0862 H 1 noname 0.0266 36 H7 2.2804 -5.9269 -2.9835 H 1 noname 0.0266 37 H8 3.0437 -5.7564 -1.3846 H 1 noname 0.0266 38 H9 -0.3128 -1.7293 -2.1933 H 1 noname 0.0266 39 H10 0.4505 -1.5587 -0.5944 H 1 noname 0.0266 40 H11 1.3448 -8.1201 -2.3029 H 1 noname 0.0266 41 H12 2.1081 -7.9496 -0.7040 H 1 noname 0.0266 42 H13 -2.5450 -1.8236 -1.1176 H 1 noname 0.0266 43 H14 -1.7817 -1.6531 0.4813 H 1 noname 0.0266 44 H15 3.5770 -8.0257 -3.3786 H 1 noname 0.0266 45 H16 4.3403 -7.8552 -1.7797 H 1 noname 0.0266 46 H17 -1.6095 0.3696 -1.7982 H 1 noname 0.0266 47 H18 -0.8462 0.5401 -0.1993 H 1 noname 0.0266 48 H19 2.6415 -10.2189 -2.6980 H 1 noname 0.0266 49 H20 3.4048 -10.0484 -1.0991 H 1 noname 0.0266 50 H21 -3.8416 0.2752 -0.7225 H 1 noname 0.0267 51 H22 -3.0783 0.4457 0.8764 H 1 noname 0.0267 52 H23 4.8736 -10.1246 -3.7737 H 1 noname 0.0266 53 H24 5.6369 -9.9540 -2.1748 H 1 noname 0.0266 54 H25 -2.9061 2.4684 -1.4031 H 1 noname 0.0271 55 H26 -2.1428 2.6389 0.1958 H 1 noname 0.0271 56 H27 3.9381 -12.3178 -3.0931 H 1 noname 0.0266 57 H28 4.7014 -12.1472 -1.4942 H 1 noname 0.0266 58 H29 -5.1383 2.3740 -0.3274 H 1 noname 0.0361 59 H30 -4.3750 2.5446 1.2715 H 1 noname 0.0361 60 H31 6.1703 -12.2234 -4.1688 H 1 noname 0.0264 61 H32 6.9336 -12.0528 -2.5699 H 1 noname 0.0264 62 H33 -3.5961 6.5245 0.6252 H 1 noname 0.0578 63 H34 7.0089 -14.4068 -3.3455 H 1 noname 0.0230 64 H35 5.2347 -14.4166 -3.4882 H 1 noname 0.0230 65 H36 5.9980 -14.2460 -1.8893 H 1 noname 0.0230 66 H37 -2.7094 4.3922 -1.1790 H 1 noname 0.1318 67 H38 -1.2139 7.2050 0.7292 H 1 noname 0.0293 68 H39 -0.7768 5.8351 -0.3199 H 1 noname 0.0293 69 H40 -2.1074 5.6257 2.4192 H 1 noname 0.0373 70 H41 -1.6703 4.2558 1.3701 H 1 noname 0.0373 71 H42 -4.1152 7.3764 -2.9333 H 1 noname 0.2213 72 H43 0.9437 4.8492 3.9143 H 1 noname 0.2213 @BOND 1 1 23 2 2 2 28 1 3 2 71 1 4 3 28 2 5 4 29 1 6 4 72 1 7 5 29 2 8 6 23 1 9 25 6 1 10 6 66 1 11 7 8 1 12 7 9 1 13 7 30 1 14 7 31 1 15 8 10 1 16 8 32 1 17 8 33 1 18 9 11 1 19 9 34 1 20 9 35 1 21 10 12 1 22 10 36 1 23 10 37 1 24 11 13 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 40 1 29 12 41 1 30 13 15 1 31 13 42 1 32 13 43 1 33 14 16 1 34 14 44 1 35 14 45 1 36 15 17 1 37 15 46 1 38 15 47 1 39 16 18 1 40 16 48 1 41 16 49 1 42 17 19 1 43 17 50 1 44 17 51 1 45 18 20 1 46 18 52 1 47 18 53 1 48 19 21 1 49 19 54 1 50 19 55 1 51 20 22 1 52 20 56 1 53 20 57 1 54 21 23 1 55 21 58 1 56 21 59 1 57 22 24 1 58 22 60 1 59 22 61 1 60 24 63 1 61 24 64 1 62 24 65 1 63 25 26 1 64 25 28 1 65 25 62 1 66 26 27 1 67 26 67 1 68 26 68 1 69 27 29 1 70 27 69 1 71 27 70 1 @SUBSTRUCTURE 1 noname 1