@MOLECULE 118862174 106 106 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3228 1.3124 0.8774 O.3 1 noname -0.2854 2 O2 4.7459 2.8820 7.5141 O.3 1 noname -0.2071 3 O3 5.3181 0.7848 6.8262 O.2 1 noname -0.2541 4 C1 -1.1591 -0.0970 3.2109 C.3 1 noname 0.0265 5 C2 2.3279 2.1788 0.1317 C.3 1 noname 0.0265 6 C3 0.2571 0.4324 2.9899 C.2 1 noname -0.0268 7 C4 1.9122 1.5531 1.5011 C.2 1 noname -0.0268 8 C5 0.6118 1.0982 1.7878 C.2 1 noname -0.0087 9 C6 10.9798 9.9162 15.5997 C.3 1 noname -0.0533 10 C7 11.0801 8.7484 14.6122 C.3 1 noname -0.0533 11 C8 12.3575 10.1712 16.2209 C.3 1 noname -0.0533 12 C9 9.7024 8.4933 13.9909 C.3 1 noname -0.0533 13 C10 12.2573 11.3391 17.2086 C.3 1 noname -0.0533 14 C11 2.5593 0.8153 3.7424 C.2 1 noname -0.0684 15 C12 1.2647 0.3489 3.9957 C.2 1 noname -0.0576 16 C13 2.8868 1.4463 2.5250 C.2 1 noname -0.0576 17 C14 9.8023 7.3255 13.0032 C.3 1 noname -0.0533 18 C15 13.6351 11.5947 17.8303 C.3 1 noname -0.0533 19 C16 8.4246 7.0699 12.3814 C.3 1 noname -0.0533 20 C17 13.5365 12.7631 18.8188 C.3 1 noname -0.0533 21 C18 -1.9598 1.1000 3.8066 C.3 1 noname -0.0560 22 C19 -1.1253 -1.3079 4.1986 C.3 1 noname -0.0560 23 C20 -1.9073 -0.6597 1.9339 C.3 1 noname -0.0560 24 C21 1.9364 3.7192 0.2904 C.3 1 noname -0.0560 25 C22 3.8891 1.9149 -0.2701 C.3 1 noname -0.0560 26 C23 1.5793 1.5832 -1.1459 C.3 1 noname -0.0560 27 C24 8.5245 5.9018 11.3935 C.3 1 noname -0.0533 28 C25 14.9150 13.0200 19.4420 C.3 1 noname -0.0533 29 C26 3.5921 0.6694 4.7830 C.3 1 noname -0.0185 30 C27 7.1476 5.6439 10.7700 C.3 1 noname -0.0532 31 C28 14.8248 14.1890 20.4335 C.3 1 noname -0.0533 32 C29 7.2406 4.4748 9.7815 C.3 1 noname -0.0511 33 C30 16.2056 14.4543 21.0646 C.3 1 noname -0.0533 34 C31 3.5526 1.9218 5.6931 C.3 1 noname 0.0377 35 C32 5.8486 4.2324 9.1732 C.3 1 noname -0.0289 36 C33 16.1079 15.6302 22.0599 C.3 1 noname -0.0535 37 C34 5.9436 3.0461 8.2425 C.3 1 noname 0.0564 38 C35 17.4741 15.9283 22.7153 C.3 1 noname -0.0561 39 C36 4.5901 1.8087 6.7201 C.2 1 noname 0.1401 40 C37 17.4562 17.0896 23.7210 C.3 1 noname -0.0654 41 H1 10.2578 9.6744 16.3868 H 1 noname 0.0266 42 H2 10.6376 10.8152 15.0762 H 1 noname 0.0266 43 H3 11.4223 7.8495 15.1357 H 1 noname 0.0266 44 H4 11.8021 8.9903 13.8251 H 1 noname 0.0266 45 H5 12.6996 9.2721 16.7442 H 1 noname 0.0266 46 H6 13.0794 10.4130 15.4337 H 1 noname 0.0266 47 H7 8.9805 8.2517 14.7782 H 1 noname 0.0266 48 H8 9.3603 9.3925 13.4677 H 1 noname 0.0266 49 H9 11.5351 11.0971 17.9954 H 1 noname 0.0266 50 H10 11.9149 12.2379 16.6849 H 1 noname 0.0266 51 H11 10.1448 6.4268 13.5269 H 1 noname 0.0266 52 H12 10.5246 7.5675 12.2165 H 1 noname 0.0266 53 H13 1.1067 -0.0302 4.9353 H 1 noname 0.0629 54 H14 3.8316 1.7993 2.4344 H 1 noname 0.0629 55 H15 13.9769 10.6951 18.3530 H 1 noname 0.0266 56 H16 14.3567 11.8358 17.0426 H 1 noname 0.0266 57 H17 7.7029 6.8285 13.1689 H 1 noname 0.0266 58 H18 8.0826 7.9692 11.8585 H 1 noname 0.0266 59 H19 12.8133 12.5206 19.6046 H 1 noname 0.0266 60 H20 13.1930 13.6611 18.2945 H 1 noname 0.0266 61 H21 -2.9866 0.7940 3.9994 H 1 noname 0.0239 62 H22 -1.9870 1.9511 3.1195 H 1 noname 0.0239 63 H23 -1.5266 1.4536 4.7467 H 1 noname 0.0239 64 H24 -2.7935 -1.2387 2.1885 H 1 noname 0.0239 65 H25 -2.2592 0.0995 1.2463 H 1 noname 0.0239 66 H26 -1.2408 -1.2984 1.3665 H 1 noname 0.0239 67 H27 -2.1211 -1.7335 4.3247 H 1 noname 0.0239 68 H28 -0.7853 -1.0399 5.2020 H 1 noname 0.0239 69 H29 -0.4545 -2.0809 3.7998 H 1 noname 0.0239 70 H30 2.1785 4.2429 -0.6342 H 1 noname 0.0239 71 H31 2.0632 1.8959 -2.0603 H 1 noname 0.0239 72 H32 0.5174 1.8452 -1.2424 H 1 noname 0.0239 73 H33 1.6156 0.4982 -1.1128 H 1 noname 0.0239 74 H34 4.1492 2.3132 -1.2409 H 1 noname 0.0239 75 H35 4.1029 0.8485 -0.2506 H 1 noname 0.0239 76 H36 4.5725 2.3925 0.4370 H 1 noname 0.0239 77 H37 0.8917 3.8818 0.5150 H 1 noname 0.0239 78 H38 2.5305 4.1820 1.0837 H 1 noname 0.0239 79 H39 8.8673 5.0036 11.9175 H 1 noname 0.0266 80 H40 9.2470 6.1441 10.6072 H 1 noname 0.0266 81 H41 15.2556 12.1192 19.9626 H 1 noname 0.0266 82 H42 15.6351 13.2593 18.6529 H 1 noname 0.0266 83 H43 3.4143 -0.2357 5.3885 H 1 noname 0.0321 84 H44 4.5936 0.5527 4.3359 H 1 noname 0.0321 85 H45 6.4262 5.4033 11.5577 H 1 noname 0.0266 86 H46 6.8055 6.5431 10.2473 H 1 noname 0.0266 87 H47 14.0979 13.9458 21.2154 H 1 noname 0.0266 88 H48 14.4769 15.0843 19.9076 H 1 noname 0.0266 89 H49 7.5936 3.5819 10.3138 H 1 noname 0.0267 90 H50 7.9694 4.7219 8.9983 H 1 noname 0.0267 91 H51 16.5402 13.5451 21.5766 H 1 noname 0.0266 92 H52 16.9199 14.6856 20.2664 H 1 noname 0.0266 93 H53 2.5655 2.0506 6.1541 H 1 noname 0.0376 94 H54 3.7497 2.8225 5.0966 H 1 noname 0.0376 95 H55 5.1228 3.9837 9.9504 H 1 noname 0.0290 96 H56 5.5111 5.1134 8.6191 H 1 noname 0.0290 97 H57 15.3728 15.3704 22.8279 H 1 noname 0.0266 98 H58 15.7527 16.5116 21.5170 H 1 noname 0.0266 99 H59 -0.0966 2.1448 0.4027 H 1 noname 0.2182 100 H60 6.1428 2.1447 8.8221 H 1 noname 0.0573 101 H61 6.7459 3.1879 7.5185 H 1 noname 0.0573 102 H62 17.8458 15.0286 23.2057 H 1 noname 0.0264 103 H63 18.1743 16.1855 21.9205 H 1 noname 0.0264 104 H64 18.4559 17.2294 24.1324 H 1 noname 0.0230 105 H65 16.7600 16.8608 24.5279 H 1 noname 0.0230 106 H66 17.1401 18.0025 23.2163 H 1 noname 0.0230 @BOND 1 1 8 1 2 1 99 1 3 2 37 1 4 2 39 1 5 3 39 2 6 4 6 1 7 4 21 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 5 26 1 14 6 8 2 15 6 15 1 16 7 8 1 17 7 16 2 18 9 10 1 19 9 11 1 20 9 41 1 21 9 42 1 22 10 12 1 23 10 43 1 24 10 44 1 25 11 13 1 26 11 45 1 27 11 46 1 28 12 17 1 29 12 47 1 30 12 48 1 31 13 18 1 32 13 49 1 33 13 50 1 34 14 15 2 35 14 16 1 36 14 29 1 37 15 53 1 38 16 54 1 39 17 19 1 40 17 51 1 41 17 52 1 42 18 20 1 43 18 55 1 44 18 56 1 45 19 27 1 46 19 57 1 47 19 58 1 48 20 28 1 49 20 59 1 50 20 60 1 51 21 61 1 52 21 62 1 53 21 63 1 54 22 67 1 55 22 68 1 56 22 69 1 57 23 64 1 58 23 65 1 59 23 66 1 60 24 70 1 61 24 77 1 62 24 78 1 63 25 74 1 64 25 75 1 65 25 76 1 66 26 71 1 67 26 72 1 68 26 73 1 69 27 30 1 70 27 79 1 71 27 80 1 72 28 31 1 73 28 81 1 74 28 82 1 75 29 34 1 76 29 83 1 77 29 84 1 78 30 32 1 79 30 85 1 80 30 86 1 81 31 33 1 82 31 87 1 83 31 88 1 84 32 35 1 85 32 89 1 86 32 90 1 87 33 36 1 88 33 91 1 89 33 92 1 90 34 39 1 91 34 93 1 92 34 94 1 93 35 37 1 94 35 95 1 95 35 96 1 96 36 38 1 97 36 97 1 98 36 98 1 99 37 100 1 100 37 101 1 101 38 40 1 102 38 102 1 103 38 103 1 104 40 104 1 105 40 105 1 106 40 106 1 @SUBSTRUCTURE 1 noname 1