@MOLECULE 91617947 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.8499 0.4203 2.0019 O.3 1 noname 0.0000 2 O2 5.7368 2.4736 2.1802 O.3 1 noname 0.0000 3 O3 4.9235 0.3388 -2.1529 O.3 1 noname 0.0000 4 O4 6.6095 -1.0911 -0.7668 O.3 1 noname 0.0000 5 O5 4.2763 2.7634 -0.7736 O.3 1 noname 0.0000 6 O6 7.4736 0.0248 2.9722 O.3 1 noname 0.0000 7 O7 5.8535 6.0192 2.1951 O.2 1 noname 0.0000 8 O8 9.4475 4.4179 -0.5067 O.3 1 noname 0.0000 9 O9 8.9918 9.1157 0.4591 O.3 1 noname 0.0000 10 O10 0.9020 4.2737 5.8126 O.3 1 noname 0.0000 11 C1 4.6779 0.3765 -0.7548 C.3 1 noname 0.0000 12 C2 5.4043 -0.8091 -0.0707 C.3 1 noname 0.0000 13 C3 5.0921 1.7544 -0.1968 C.3 1 noname 0.0000 14 C4 5.7175 -0.5790 1.4370 C.3 1 noname 0.0000 15 C5 4.8608 1.7167 1.3396 C.3 1 noname 0.0000 16 C6 7.1740 -0.1376 1.5937 C.3 1 noname 0.0000 17 C7 6.0436 3.7414 1.8808 C.2 1 noname 0.0000 18 C8 5.3457 4.8746 2.4113 C.2 1 noname 0.0000 19 C9 7.1449 3.9321 1.1210 C.2 1 noname 0.0000 20 C10 7.6167 5.2010 0.8714 C.2 1 noname 0.0000 21 C11 6.9052 6.2834 1.5001 C.2 1 noname 0.0000 22 C12 4.1651 4.7863 3.2188 C.2 1 noname 0.0000 23 C13 8.7869 5.4326 0.0904 C.2 1 noname 0.0000 24 C14 7.3588 7.6248 1.3754 C.2 1 noname 0.0000 25 C15 4.0347 5.6032 4.4064 C.2 1 noname 0.0000 26 C16 3.1030 3.8697 2.9108 C.2 1 noname 0.0000 27 C17 9.2282 6.7811 -0.0321 C.2 1 noname 0.0000 28 C18 8.5304 7.8549 0.6000 C.2 1 noname 0.0000 29 C19 2.9216 5.4418 5.2869 C.2 1 noname 0.0000 30 C20 1.9895 3.6630 3.7741 C.2 1 noname 0.0000 31 C21 1.9332 4.4583 4.9611 C.2 1 noname 0.0000 32 H1 3.6142 0.2966 -0.5306 H 1 noname 0.0000 33 H2 4.7145 -1.6467 -0.1736 H 1 noname 0.0000 34 H3 6.1513 1.9057 -0.4050 H 1 noname 0.0000 35 H4 5.6248 -1.5193 1.9805 H 1 noname 0.0000 36 H5 3.8459 2.0324 1.3942 H 1 noname 0.0000 37 H6 7.3245 0.8093 1.0752 H 1 noname 0.0000 38 H7 7.8312 -0.8946 1.1658 H 1 noname 0.0000 39 H8 4.5887 -0.5056 -2.5207 H 1 noname 0.0000 40 H9 6.4029 -1.3265 -1.6953 H 1 noname 0.0000 41 H10 4.5393 3.6384 -0.4192 H 1 noname 0.0000 42 H11 8.4066 0.3075 3.0727 H 1 noname 0.0000 43 H12 7.6177 3.1504 0.7396 H 1 noname 0.0000 44 H13 6.8629 8.3944 1.8250 H 1 noname 0.0000 45 H14 4.7464 6.3028 4.6172 H 1 noname 0.0000 46 H15 3.1483 3.3449 2.0374 H 1 noname 0.0000 47 H16 10.0616 6.9846 -0.5839 H 1 noname 0.0000 48 H17 2.8330 6.0132 6.1272 H 1 noname 0.0000 49 H18 1.2652 2.9789 3.5557 H 1 noname 0.0000 50 H19 10.2197 4.7732 -0.9945 H 1 noname 0.0000 51 H20 8.4088 9.7335 0.9479 H 1 noname 0.0000 52 H21 0.3102 3.5754 5.4625 H 1 noname 0.0000 @BOND 1 1 14 1 2 1 15 1 3 15 2 1 4 2 17 1 5 11 3 1 6 3 39 1 7 12 4 1 8 4 40 1 9 13 5 1 10 5 41 1 11 6 16 1 12 6 42 1 13 7 18 2 14 7 21 1 15 8 23 1 16 8 50 1 17 9 28 1 18 9 51 1 19 10 31 1 20 10 52 1 21 11 12 1 22 11 13 1 23 11 32 1 24 12 14 1 25 12 33 1 26 13 15 1 27 13 34 1 28 14 16 1 29 14 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 17 18 1 34 17 19 2 35 18 22 1 36 19 20 1 37 19 43 1 38 20 21 1 39 20 23 2 40 21 24 2 41 22 25 2 42 22 26 1 43 23 27 1 44 24 28 1 45 24 44 1 46 25 29 1 47 25 45 1 48 26 30 2 49 26 46 1 50 27 28 2 51 27 47 1 52 29 31 2 53 29 48 1 54 30 31 1 55 30 49 1 @SUBSTRUCTURE 1 noname 1