@MOLECULE 102282863 55 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.5590 -1.2420 -0.7401 O.3 1 noname -0.2051 2 O2 -0.7520 1.0317 -1.8910 O.3 1 noname -0.1864 3 O3 1.5902 1.3733 -0.3555 O.3 1 noname -0.3874 4 O4 -2.0156 -1.0795 0.6325 O.3 1 noname -0.2703 5 O5 4.3645 -2.5335 -1.1206 O.2 1 noname -0.2540 6 O6 -2.3875 -2.0898 -2.0146 O.3 1 noname -0.2509 7 O7 -0.6283 -0.4541 -3.7865 O.2 1 noname -0.2407 8 C1 0.8794 -7.4209 -4.0095 C.3 1 noname -0.0533 9 C2 0.8028 -8.9083 -3.6594 C.3 1 noname -0.0533 10 C3 1.6087 -6.6710 -2.8930 C.3 1 noname -0.0533 11 C4 0.0735 -9.6582 -4.7759 C.3 1 noname -0.0533 12 C5 1.6853 -5.1836 -3.2431 C.3 1 noname -0.0528 13 C6 -0.0031 -11.1456 -4.4258 C.3 1 noname -0.0533 14 C7 2.4146 -4.4337 -2.1266 C.3 1 noname -0.0439 15 C8 -0.7324 -11.8955 -5.5423 C.3 1 noname -0.0535 16 C9 2.4912 -2.9463 -2.4767 C.3 1 noname 0.0337 17 C10 -0.8090 -13.3829 -5.1922 C.3 1 noname -0.0561 18 C11 0.7506 0.2436 -0.1671 C.3 1 noname 0.1111 19 C12 -0.6905 0.6143 -0.5230 C.3 1 noname 0.1444 20 C13 1.2215 -0.8980 -1.0703 C.3 1 noname 0.0854 21 C14 3.1871 -2.2307 -1.4113 C.2 1 noname 0.1407 22 C15 -1.5092 -0.5523 -0.4666 C.2 1 noname 0.0575 23 C16 -1.5383 -14.1328 -6.3087 C.3 1 noname -0.0654 24 C17 -1.6802 -1.0224 -1.6939 C.2 1 noname 0.0943 25 C18 -0.9736 -0.1851 -2.6156 C.2 1 noname 0.1381 26 H1 -0.1287 -7.0207 -4.1177 H 1 noname 0.0266 27 H2 1.4224 -7.2956 -4.9463 H 1 noname 0.0266 28 H3 0.2597 -9.0336 -2.7226 H 1 noname 0.0266 29 H4 1.8109 -9.3085 -3.5512 H 1 noname 0.0266 30 H5 1.0656 -6.7963 -1.9562 H 1 noname 0.0266 31 H6 2.6168 -7.0712 -2.7848 H 1 noname 0.0266 32 H7 -0.9346 -9.2580 -4.8841 H 1 noname 0.0266 33 H8 0.6165 -9.5329 -5.7127 H 1 noname 0.0266 34 H9 0.6772 -4.7834 -3.3513 H 1 noname 0.0267 35 H10 2.2283 -5.0583 -4.1799 H 1 noname 0.0267 36 H11 -0.5462 -11.2709 -3.4890 H 1 noname 0.0266 37 H12 1.0050 -11.5458 -4.3176 H 1 noname 0.0266 38 H13 1.8715 -4.5589 -1.1899 H 1 noname 0.0272 39 H14 3.4227 -4.8338 -2.0185 H 1 noname 0.0272 40 H15 -1.7405 -11.4953 -5.6504 H 1 noname 0.0266 41 H16 -0.1894 -11.7702 -6.4790 H 1 noname 0.0266 42 H17 1.4831 -2.5461 -2.5849 H 1 noname 0.0372 43 H18 3.0342 -2.8210 -3.4135 H 1 noname 0.0372 44 H19 -1.3521 -13.5082 -4.2554 H 1 noname 0.0264 45 H20 0.1991 -13.7831 -5.0840 H 1 noname 0.0264 46 H21 0.7975 -0.0742 0.8745 H 1 noname 0.0657 47 H22 -1.0120 1.3907 0.1712 H 1 noname 0.0712 48 H23 0.5771 -1.7651 -0.9257 H 1 noname 0.0601 49 H24 1.1747 -0.5802 -2.1119 H 1 noname 0.0601 50 H25 -1.5929 -15.1925 -6.0592 H 1 noname 0.0230 51 H26 -2.5464 -13.7327 -6.4168 H 1 noname 0.0230 52 H27 -0.9953 -14.0076 -7.2454 H 1 noname 0.0230 53 H28 1.2886 2.1045 0.2230 H 1 noname 0.2106 54 H29 -2.5396 -1.8749 0.4018 H 1 noname 0.2179 55 H30 -2.3557 -2.2233 -2.9850 H 1 noname 0.2185 @BOND 1 1 20 1 2 1 21 1 3 2 19 1 4 2 25 1 5 18 3 1 6 3 53 1 7 4 22 1 8 4 54 1 9 5 21 2 10 6 24 1 11 6 55 1 12 7 25 2 13 8 9 1 14 8 10 1 15 8 26 1 16 8 27 1 17 9 11 1 18 9 28 1 19 9 29 1 20 10 12 1 21 10 30 1 22 10 31 1 23 11 13 1 24 11 32 1 25 11 33 1 26 12 14 1 27 12 34 1 28 12 35 1 29 13 15 1 30 13 36 1 31 13 37 1 32 14 16 1 33 14 38 1 34 14 39 1 35 15 17 1 36 15 40 1 37 15 41 1 38 16 21 1 39 16 42 1 40 16 43 1 41 17 23 1 42 17 44 1 43 17 45 1 44 18 19 1 45 18 20 1 46 18 46 1 47 19 22 1 48 19 47 1 49 20 48 1 50 20 49 1 51 22 24 2 52 23 50 1 53 23 51 1 54 23 52 1 55 24 25 1 @SUBSTRUCTURE 1 noname 1