@MOLECULE 112500458 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8607 -1.9720 -0.8897 O.3 1 noname -0.3889 2 O2 -2.0160 -0.7774 2.9200 O.3 1 noname -0.2173 3 O3 -2.4806 -1.8528 0.9964 O.2 1 noname -0.2538 4 C1 -0.4790 -0.6965 -0.3960 C.3 1 noname 0.0770 5 C2 0.9222 -0.3158 -0.9880 C.3 1 noname -0.0233 6 C3 -1.6965 0.2245 -0.7600 C.3 1 noname -0.0233 7 C4 -0.3726 -0.8238 1.1250 C.3 1 noname 0.0733 8 C5 0.8728 0.5684 -2.2699 C.3 1 noname -0.0505 9 C6 -1.3120 1.6696 -1.2046 C.3 1 noname -0.0505 10 C7 -0.1302 1.7692 -2.2240 C.3 1 noname -0.0531 11 C8 0.6424 -1.9135 1.4758 C.3 1 noname -0.0411 12 C9 -1.6772 -1.1782 1.6761 C.2 1 noname 0.1378 13 C10 0.7489 -2.0408 2.9968 C.3 1 noname -0.0645 14 H1 -2.3801 0.2748 0.0875 H 1 noname 0.0296 15 H2 -2.1728 -0.2376 -1.6248 H 1 noname 0.0296 16 H3 1.5156 0.1856 -0.2234 H 1 noname 0.0296 17 H4 1.4832 -1.2261 -1.1996 H 1 noname 0.0296 18 H5 -0.0458 0.1266 1.5471 H 1 noname 0.0438 19 H6 -2.1894 2.1689 -1.6156 H 1 noname 0.0267 20 H7 -0.9639 2.1715 -0.3018 H 1 noname 0.0267 21 H8 0.6512 -0.0573 -3.1345 H 1 noname 0.0267 22 H9 1.8729 0.9488 -2.4776 H 1 noname 0.0267 23 H10 -0.5265 1.9500 -3.2231 H 1 noname 0.0266 24 H11 0.4219 2.6634 -1.9348 H 1 noname 0.0266 25 H12 0.3157 -2.8639 1.0536 H 1 noname 0.0273 26 H13 1.6165 -1.6489 1.0643 H 1 noname 0.0273 27 H14 -0.9133 -1.9414 -1.8678 H 1 noname 0.2108 28 H15 1.4720 -2.8171 3.2467 H 1 noname 0.0231 29 H16 -0.2252 -2.3054 3.4083 H 1 noname 0.0231 30 H17 1.0756 -1.0904 3.4189 H 1 noname 0.0231 31 H18 -2.9554 -0.6070 3.1410 H 1 noname 0.2213 @BOND 1 1 4 1 2 1 27 1 3 2 12 1 4 2 31 1 5 3 12 2 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 5 16 1 11 5 17 1 12 6 9 1 13 6 14 1 14 6 15 1 15 7 11 1 16 7 12 1 17 7 18 1 18 8 10 1 19 8 21 1 20 8 22 1 21 9 10 1 22 9 19 1 23 9 20 1 24 10 23 1 25 10 24 1 26 11 13 1 27 11 25 1 28 11 26 1 29 13 28 1 30 13 29 1 31 13 30 1 @SUBSTRUCTURE 1 noname 1