@MOLECULE 73425495 102 103 1 SMALL USER_CHARGES @ATOM 1 O1 2.0141 3.0376 -0.2165 O.3 1 noname -0.2054 2 O2 3.9390 4.0760 0.1914 O.2 1 noname -0.2551 3 C1 -0.3456 3.8344 -2.2654 C.3 1 noname -0.0079 4 C2 -0.3346 3.6676 -0.7073 C.3 1 noname -0.0165 5 C3 0.6359 2.6002 -0.1324 C.3 1 noname 0.0718 6 C4 -11.6742 -9.0112 -19.5767 C.3 1 noname -0.0103 7 C5 -0.3086 2.4802 -2.9025 C.2 1 noname -0.0547 8 C6 0.5047 1.2558 -0.9168 C.3 1 noname -0.0045 9 C7 0.1514 1.3202 -2.3396 C.2 1 noname -0.0594 10 C8 -10.8139 -9.5088 -20.7793 C.3 1 noname -0.0437 11 C9 0.9190 4.6078 -2.8049 C.3 1 noname -0.0557 12 C10 -1.6222 4.7517 -2.5843 C.3 1 noname -0.0557 13 C11 -10.8452 -8.5846 -22.0219 C.3 1 noname -0.0487 14 C12 -11.1899 -7.6234 -19.3035 C.2 1 noname -0.0556 15 C13 -11.1863 -7.0883 -21.7399 C.3 1 noname -0.0316 16 C14 -11.0969 -6.7020 -20.3152 C.2 1 noname -0.0611 17 C15 -13.2188 -8.8875 -19.8317 C.3 1 noname -0.0558 18 C16 -11.5961 -10.1585 -18.4713 C.3 1 noname -0.0558 19 C17 -0.7157 2.4775 -4.1715 C.2 1 noname -0.0548 20 C18 0.2151 -0.0251 -2.9876 C.3 1 noname -0.0432 21 C19 -10.8649 -7.3880 -18.0068 C.2 1 noname -0.0550 22 C20 -10.9305 -5.2581 -20.0945 C.3 1 noname -0.0433 23 C21 -1.7983 1.7773 -4.5762 C.2 1 noname -0.0561 24 C22 2.7973 3.7940 0.6135 C.2 1 noname 0.1393 25 C23 -9.7945 -6.6716 -17.6215 C.2 1 noname -0.0561 26 C24 -2.1464 1.6808 -5.8739 C.2 1 noname -0.0559 27 C25 2.4133 4.2832 1.9426 C.3 1 noname 0.0220 28 C26 -9.3389 -6.6366 -16.3376 C.2 1 noname -0.0559 29 C27 -2.0018 2.9017 -6.7232 C.3 1 noname -0.0398 30 C28 -2.6327 0.4771 -6.2733 C.2 1 noname -0.0578 31 C29 -9.4317 -7.8592 -15.5214 C.3 1 noname -0.0398 32 C30 -8.8031 -5.4707 -15.8850 C.2 1 noname -0.0578 33 C31 -3.0576 0.2895 -7.5277 C.2 1 noname -0.0594 34 C32 -8.2693 -5.3031 -14.6050 C.2 1 noname -0.0594 35 C33 -3.7475 -0.7163 -8.0536 C.2 1 noname -0.0578 36 C34 -7.5613 -4.2991 -13.9965 C.2 1 noname -0.0578 37 C35 -4.1947 -0.6448 -9.3609 C.2 1 noname -0.0563 38 C36 -7.1168 -4.4032 -12.6981 C.2 1 noname -0.0563 39 C37 -4.0511 0.5313 -10.2767 C.3 1 noname -0.0398 40 C38 -4.8368 -1.7559 -9.7412 C.2 1 noname -0.0581 41 C39 -6.4817 -3.3064 -12.2877 C.2 1 noname -0.0581 42 C40 -7.3044 -5.5874 -11.8186 C.3 1 noname -0.0398 43 C41 -5.3725 -1.9527 -10.9076 C.2 1 noname -0.0605 44 C42 -5.9634 -3.1223 -11.1033 C.2 1 noname -0.0605 45 H1 -1.3456 3.3951 -0.3779 H 1 noname 0.0302 46 H2 -0.0888 4.6260 -0.2528 H 1 noname 0.0302 47 H3 0.3691 2.4260 0.9280 H 1 noname 0.0613 48 H4 -0.2518 0.6343 -0.4166 H 1 noname 0.0339 49 H5 1.4551 0.7276 -0.7861 H 1 noname 0.0339 50 H6 -11.1402 -10.5088 -21.0823 H 1 noname 0.0275 51 H7 -9.7746 -9.6122 -20.4390 H 1 noname 0.0275 52 H8 -1.7096 4.9979 -3.6487 H 1 noname 0.0239 53 H9 -2.5829 4.3173 -2.2892 H 1 noname 0.0239 54 H10 -1.5754 5.6981 -2.0337 H 1 noname 0.0239 55 H11 0.8722 4.7863 -3.8868 H 1 noname 0.0239 56 H12 1.0081 5.5877 -2.3397 H 1 noname 0.0239 57 H13 1.8289 4.0396 -2.6055 H 1 noname 0.0239 58 H14 -11.5832 -8.9793 -22.7166 H 1 noname 0.0270 59 H15 -9.8725 -8.6598 -22.5105 H 1 noname 0.0270 60 H16 -12.2012 -6.8998 -22.1003 H 1 noname 0.0312 61 H17 -10.5330 -6.5051 -22.4143 H 1 noname 0.0312 62 H18 -13.7086 -8.5439 -18.9144 H 1 noname 0.0239 63 H19 -13.6537 -9.8623 -20.0668 H 1 noname 0.0239 64 H20 -13.5015 -8.1966 -20.6339 H 1 noname 0.0239 65 H21 -12.2218 -9.9791 -17.5889 H 1 noname 0.0239 66 H22 -11.9949 -11.0863 -18.9136 H 1 noname 0.0239 67 H23 -10.5810 -10.3636 -18.1187 H 1 noname 0.0239 68 H24 -0.1712 3.0128 -4.8207 H 1 noname 0.0625 69 H25 0.4288 -0.0885 -4.0696 H 1 noname 0.0276 70 H26 -0.6964 -0.5795 -2.7642 H 1 noname 0.0276 71 H27 0.9726 -0.5891 -2.4435 H 1 noname 0.0276 72 H28 -11.4170 -7.8248 -17.2904 H 1 noname 0.0625 73 H29 -11.7707 -4.7236 -20.5378 H 1 noname 0.0276 74 H30 -10.8952 -5.0559 -19.0240 H 1 noname 0.0276 75 H31 -10.0022 -4.9244 -20.5581 H 1 noname 0.0276 76 H32 -2.3553 1.2680 -3.9100 H 1 noname 0.0625 77 H33 -9.2384 -6.1674 -18.3200 H 1 noname 0.0625 78 H34 1.5327 4.9196 1.8551 H 1 noname 0.0336 79 H35 2.1865 3.4361 2.5900 H 1 noname 0.0336 80 H36 3.2354 4.8572 2.3700 H 1 noname 0.0336 81 H37 -2.6225 3.7013 -6.3187 H 1 noname 0.0279 82 H38 -2.3186 2.6757 -7.7414 H 1 noname 0.0279 83 H39 -0.9590 3.2189 -6.7290 H 1 noname 0.0279 84 H40 -2.7171 -0.3007 -5.6389 H 1 noname 0.0625 85 H41 -10.0487 -7.6645 -14.6442 H 1 noname 0.0279 86 H42 -9.8815 -8.6572 -16.1121 H 1 noname 0.0279 87 H43 -8.4335 -8.1607 -15.2038 H 1 noname 0.0279 88 H44 -8.7177 -4.6155 -16.4319 H 1 noname 0.0625 89 H45 -2.8465 1.0186 -8.1372 H 1 noname 0.0622 90 H46 -8.4199 -6.0727 -14.0241 H 1 noname 0.0622 91 H47 -3.9110 -1.5284 -7.4693 H 1 noname 0.0625 92 H48 -7.3976 -3.4850 -14.5740 H 1 noname 0.0625 93 H49 -4.5567 1.3938 -9.8425 H 1 noname 0.0279 94 H50 -4.4983 0.2963 -11.2426 H 1 noname 0.0279 95 H51 -2.9939 0.7598 -10.4117 H 1 noname 0.0279 96 H52 -4.9450 -2.5095 -9.0962 H 1 noname 0.0625 97 H53 -6.3777 -2.5412 -12.9246 H 1 noname 0.0625 98 H54 -8.3696 -5.7807 -11.6917 H 1 noname 0.0279 99 H55 -6.8520 -5.3931 -10.8461 H 1 noname 0.0279 100 H56 -6.8291 -6.4566 -12.2732 H 1 noname 0.0279 101 H57 -5.3397 -1.2589 -11.6405 H 1 noname 0.0622 102 H58 -6.0126 -3.8357 -10.3948 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 24 1 3 2 24 2 4 3 4 1 5 3 7 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 45 1 10 4 46 1 11 5 8 1 12 5 47 1 13 6 10 1 14 6 14 1 15 6 17 1 16 6 18 1 17 7 9 2 18 7 19 1 19 8 9 1 20 8 48 1 21 8 49 1 22 9 20 1 23 10 13 1 24 10 50 1 25 10 51 1 26 11 55 1 27 11 56 1 28 11 57 1 29 12 52 1 30 12 53 1 31 12 54 1 32 13 15 1 33 13 58 1 34 13 59 1 35 14 16 2 36 14 21 1 37 15 16 1 38 15 60 1 39 15 61 1 40 16 22 1 41 17 62 1 42 17 63 1 43 17 64 1 44 18 65 1 45 18 66 1 46 18 67 1 47 19 23 2 48 19 68 1 49 20 69 1 50 20 70 1 51 20 71 1 52 21 25 2 53 21 72 1 54 22 73 1 55 22 74 1 56 22 75 1 57 23 26 1 58 23 76 1 59 24 27 1 60 25 28 1 61 25 77 1 62 26 29 1 63 26 30 2 64 27 78 1 65 27 79 1 66 27 80 1 67 28 31 1 68 28 32 2 69 29 81 1 70 29 82 1 71 29 83 1 72 30 33 1 73 30 84 1 74 31 85 1 75 31 86 1 76 31 87 1 77 32 34 1 78 32 88 1 79 33 35 2 80 33 89 1 81 34 36 2 82 34 90 1 83 35 37 1 84 35 91 1 85 36 38 1 86 36 92 1 87 37 39 1 88 37 40 2 89 38 41 2 90 38 42 1 91 39 93 1 92 39 94 1 93 39 95 1 94 40 43 1 95 40 96 1 96 41 44 1 97 41 97 1 98 42 98 1 99 42 99 1 100 42 100 1 101 43 44 2 102 43 101 1 103 44 102 1 @SUBSTRUCTURE 1 noname 1