@MOLECULE 118988660 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9647 3.5202 -1.4682 O.3 1 noname -0.1972 2 O2 -3.6086 0.0298 0.1401 O.3 1 noname -0.1926 3 O3 -0.3338 -0.6194 -1.0500 O.2 1 noname -0.2822 4 O4 -4.6388 2.0062 0.5722 O.2 1 noname -0.2466 5 O5 2.5331 3.8558 -3.3938 O.3 1 noname -0.2831 6 O6 -3.4362 4.2395 -3.0109 O.2 1 noname -0.2543 7 N1 -1.1723 1.2991 -0.0398 N.3 1 noname -0.0346 8 N2 0.6407 2.4623 -1.4768 N.3 1 noname -0.1145 9 C1 -0.0437 2.2190 -0.2037 C.3 1 noname 0.1263 10 C2 -0.9991 3.5017 -0.3434 C.3 1 noname 0.1395 11 C3 -1.9581 3.4152 0.8745 C.3 1 noname 0.0102 12 C4 1.0786 1.9956 1.0053 C.3 1 noname 0.0181 13 C5 -2.2329 1.8634 0.8052 C.3 1 noname 0.1083 14 C6 -0.0611 4.5110 -0.8691 C.2 1 noname -0.0386 15 C7 0.7992 3.8027 -1.7168 C.2 1 noname 0.0057 16 C8 -1.2972 0.0288 -0.5939 C.2 1 noname 0.0677 17 C9 2.3040 2.9829 0.9111 C.3 1 noname -0.0532 18 C10 0.4894 2.1650 2.4665 C.3 1 noname -0.0532 19 C11 -3.5763 1.3525 0.4561 C.2 1 noname 0.1529 20 C12 1.6809 0.6212 0.9655 C.2 1 noname -0.0895 21 C13 -2.6439 -0.5734 -0.7275 C.3 1 noname 0.1447 22 C14 -0.1180 5.9163 -0.8847 C.2 1 noname -0.0613 23 C15 1.6058 4.4951 -2.6483 C.2 1 noname -0.0101 24 C16 -3.1128 -0.2757 -2.1717 C.3 1 noname 0.0079 25 C17 -2.8862 4.4758 -1.9196 C.2 1 noname 0.1425 26 C18 0.5532 6.5889 -1.9386 C.2 1 noname -0.0783 27 C19 1.4075 5.8812 -2.8131 C.2 1 noname -0.0350 28 C20 2.4498 0.0105 1.8960 C.2 1 noname -0.0956 29 C21 -3.3129 5.7240 -1.2483 C.3 1 noname 0.0221 30 C22 -4.5047 -0.7019 -2.3918 C.2 1 noname -0.0536 31 C23 -5.5729 0.2166 -2.5490 C.2 1 noname -0.0564 32 C24 -4.7650 -2.0860 -2.3615 C.2 1 noname -0.0564 33 C25 -6.8878 -0.2695 -2.6984 C.2 1 noname -0.0603 34 C26 -6.0748 -2.5602 -2.4855 C.2 1 noname -0.0603 35 C27 -7.1328 -1.6551 -2.6689 C.2 1 noname -0.0616 36 H1 -2.8867 3.9959 0.7955 H 1 noname 0.0323 37 H2 -1.4754 3.7171 1.8100 H 1 noname 0.0323 38 H3 -2.1552 1.4457 1.8036 H 1 noname 0.0582 39 H4 0.9290 1.7656 -2.1018 H 1 noname 0.1302 40 H5 3.0111 2.8475 1.7291 H 1 noname 0.0240 41 H6 1.9899 4.0190 0.9374 H 1 noname 0.0240 42 H7 2.8576 2.8239 -0.0072 H 1 noname 0.0240 43 H8 1.2461 2.2791 3.2430 H 1 noname 0.0240 44 H9 -0.0831 1.3037 2.8106 H 1 noname 0.0240 45 H10 -0.1251 3.0649 2.4906 H 1 noname 0.0240 46 H11 1.5336 0.0642 0.1675 H 1 noname 0.0576 47 H12 -2.6476 -1.6524 -0.5287 H 1 noname 0.0711 48 H13 -0.6868 6.4241 -0.2054 H 1 noname 0.0627 49 H14 -3.0243 0.7925 -2.3695 H 1 noname 0.0348 50 H15 -2.4367 -0.8406 -2.8135 H 1 noname 0.0348 51 H16 0.3853 7.5836 -2.1122 H 1 noname 0.0623 52 H17 1.8855 6.3805 -3.5738 H 1 noname 0.0650 53 H18 2.7711 -0.9258 1.7733 H 1 noname 0.0534 54 H19 2.7400 0.4879 2.7064 H 1 noname 0.0534 55 H20 2.5283 2.9011 -3.1728 H 1 noname 0.2182 56 H21 -4.3881 5.6925 -1.0722 H 1 noname 0.0336 57 H22 -3.0734 6.5776 -1.8824 H 1 noname 0.0336 58 H23 -2.7914 5.8209 -0.2961 H 1 noname 0.0336 59 H24 -5.4207 1.2322 -2.5345 H 1 noname 0.0625 60 H25 -4.0093 -2.7628 -2.2216 H 1 noname 0.0625 61 H26 -7.6643 0.3824 -2.8260 H 1 noname 0.0622 62 H27 -6.2442 -3.5640 -2.4422 H 1 noname 0.0622 63 H28 -8.0792 -2.0109 -2.7817 H 1 noname 0.0622 @BOND 1 10 1 1 2 1 25 1 3 2 19 1 4 2 21 1 5 3 16 2 6 4 19 2 7 5 23 1 8 5 55 1 9 6 25 2 10 7 9 1 11 7 13 1 12 7 16 1 13 8 9 1 14 8 15 1 15 8 39 1 16 9 10 1 17 9 12 1 18 10 11 1 19 10 14 1 20 11 13 1 21 11 36 1 22 11 37 1 23 12 17 1 24 12 18 1 25 12 20 1 26 13 19 1 27 13 38 1 28 14 15 2 29 14 22 1 30 15 23 1 31 16 21 1 32 17 40 1 33 17 41 1 34 17 42 1 35 18 43 1 36 18 44 1 37 18 45 1 38 20 28 2 39 20 46 1 40 21 24 1 41 21 47 1 42 22 26 2 43 22 48 1 44 23 27 2 45 24 30 1 46 24 49 1 47 24 50 1 48 25 29 1 49 26 27 1 50 26 51 1 51 27 52 1 52 28 53 1 53 28 54 1 54 29 56 1 55 29 57 1 56 29 58 1 57 30 31 2 58 30 32 1 59 31 33 1 60 31 59 1 61 32 34 2 62 32 60 1 63 33 35 2 64 33 61 1 65 34 35 1 66 34 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1