@MOLECULE 71587685 42 41 1 SMALL USER_CHARGES @ATOM 1 O1 0.7292 0.4809 0.6352 O.2 1 noname -0.2961 2 O2 -3.1338 2.2427 0.3291 O.3 1 noname -0.2138 3 O3 -2.6001 3.9680 -1.0165 O.2 1 noname -0.2494 4 O4 3.5513 3.7496 -2.2872 O.3 1 noname -0.2189 5 O5 1.6521 4.9005 -2.6623 O.2 1 noname -0.2559 6 N1 -0.6746 1.2190 -0.9515 N.3 1 noname -0.0713 7 C1 -2.2557 -2.8729 0.3024 C.3 1 noname -0.0528 8 C2 -3.4383 -3.1601 1.2297 C.3 1 noname -0.0533 9 C3 -1.7825 -1.4329 0.5104 C.3 1 noname -0.0450 10 C4 -3.9115 -4.6001 1.0218 C.3 1 noname -0.0535 11 C5 -0.5999 -1.1457 -0.4169 C.3 1 noname 0.0212 12 C6 -5.0941 -4.8873 1.9490 C.3 1 noname -0.0561 13 C7 -0.7679 2.5198 -0.4154 C.3 1 noname 0.1004 14 C8 -0.1483 0.2284 -0.2185 C.2 1 noname 0.0407 15 C9 -0.0044 3.4451 -1.2476 C.3 1 noname -0.0184 16 C10 1.4623 3.0106 -1.2798 C.3 1 noname 0.0355 17 C11 -5.5673 -6.3273 1.7411 C.3 1 noname -0.0654 18 C12 -2.2345 2.9543 -0.3832 C.2 1 noname 0.1440 19 C13 2.2258 3.9359 -2.1120 C.2 1 noname 0.1348 20 H1 -2.5655 -3.0075 -0.7339 H 1 noname 0.0267 21 H2 -1.4404 -3.5597 0.5301 H 1 noname 0.0267 22 H3 -4.2536 -2.4733 1.0021 H 1 noname 0.0266 23 H4 -3.1285 -3.0255 2.2660 H 1 noname 0.0266 24 H5 -2.5977 -0.7461 0.2828 H 1 noname 0.0271 25 H6 -1.4727 -1.2983 1.5467 H 1 noname 0.0271 26 H7 -4.2213 -4.7347 -0.0146 H 1 noname 0.0266 27 H8 -3.0963 -5.2869 1.2494 H 1 noname 0.0266 28 H9 -0.9097 -1.2803 -1.4532 H 1 noname 0.0361 29 H10 0.2154 -1.8325 -0.1893 H 1 noname 0.0361 30 H11 -0.3651 2.5251 0.5974 H 1 noname 0.0578 31 H12 -5.9094 -4.2005 1.7214 H 1 noname 0.0264 32 H13 -4.7843 -4.7527 2.9854 H 1 noname 0.0264 33 H14 -0.4072 3.4398 -2.2604 H 1 noname 0.0293 34 H15 -0.0765 4.4506 -0.8332 H 1 noname 0.0293 35 H16 -0.9914 1.0413 -1.8509 H 1 noname 0.1318 36 H17 1.5344 2.0051 -1.6942 H 1 noname 0.0373 37 H18 1.8651 3.0159 -0.2669 H 1 noname 0.0373 38 H19 -6.4099 -6.5319 2.4017 H 1 noname 0.0230 39 H20 -5.8772 -6.4619 0.7048 H 1 noname 0.0230 40 H21 -4.7521 -7.0141 1.9687 H 1 noname 0.0230 41 H22 -4.0700 2.2081 0.0414 H 1 noname 0.2213 42 H23 3.9808 4.0374 -3.1198 H 1 noname 0.2213 @BOND 1 1 14 2 2 2 18 1 3 2 41 1 4 3 18 2 5 4 19 1 6 4 42 1 7 5 19 2 8 13 6 1 9 6 14 1 10 6 35 1 11 7 8 1 12 7 9 1 13 7 20 1 14 7 21 1 15 8 10 1 16 8 22 1 17 8 23 1 18 9 11 1 19 9 24 1 20 9 25 1 21 10 12 1 22 10 26 1 23 10 27 1 24 11 14 1 25 11 28 1 26 11 29 1 27 12 17 1 28 12 31 1 29 12 32 1 30 13 15 1 31 13 18 1 32 13 30 1 33 15 16 1 34 15 33 1 35 15 34 1 36 16 19 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 17 40 1 @SUBSTRUCTURE 1 noname 1