@MOLECULE 72947559 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 0.2046 0.0027 0.5430 O.3 1 noname -0.2047 2 O2 -0.7594 2.1322 1.0845 O.2 1 noname -0.2539 3 C1 1.2177 -0.0224 -0.4561 C.3 1 noname 0.0678 4 C2 2.3901 0.8565 -0.0158 C.3 1 noname -0.0261 5 C3 2.9593 0.3252 1.3012 C.3 1 noname -0.0508 6 C4 4.1317 1.2042 1.7415 C.3 1 noname -0.0532 7 C5 0.6034 0.5500 -1.7377 C.3 1 noname -0.0167 8 C6 4.7009 0.6729 3.0586 C.3 1 noname -0.0533 9 C7 5.8733 1.5519 3.4989 C.3 1 noname -0.0533 10 C8 6.4426 1.0206 4.8160 C.3 1 noname -0.0533 11 C9 -0.6658 1.2318 -1.2416 C.3 1 noname 0.0361 12 C10 7.6149 1.8995 5.2563 C.3 1 noname -0.0533 13 C11 -0.4429 1.2387 0.2696 C.2 1 noname 0.1409 14 C12 8.1842 1.3683 6.5733 C.3 1 noname -0.0535 15 C13 9.3565 2.2472 7.0136 C.3 1 noname -0.0561 16 C14 9.9258 1.7159 8.3307 C.3 1 noname -0.0654 17 H1 1.6184 -1.0248 -0.6071 H 1 noname 0.0609 18 H2 2.0438 1.8804 0.1248 H 1 noname 0.0293 19 H3 3.1661 0.8373 -0.7810 H 1 noname 0.0293 20 H4 2.1833 0.3445 2.0665 H 1 noname 0.0267 21 H5 3.3056 -0.6987 1.1606 H 1 noname 0.0267 22 H6 3.7854 2.2281 1.8822 H 1 noname 0.0266 23 H7 4.9077 1.1850 0.9763 H 1 noname 0.0266 24 H8 0.3384 -0.2663 -2.4096 H 1 noname 0.0298 25 H9 1.3106 1.2376 -2.2014 H 1 noname 0.0298 26 H10 3.9250 0.6921 3.8238 H 1 noname 0.0266 27 H11 5.0472 -0.3510 2.9180 H 1 noname 0.0266 28 H12 5.5270 2.5758 3.6395 H 1 noname 0.0266 29 H13 6.6493 1.5326 2.7337 H 1 noname 0.0266 30 H14 5.6666 1.0398 5.5812 H 1 noname 0.0266 31 H15 6.7889 -0.0033 4.6753 H 1 noname 0.0266 32 H16 -1.5288 0.6097 -1.4788 H 1 noname 0.0373 33 H17 -0.8634 2.2188 -1.6597 H 1 noname 0.0373 34 H18 7.2686 2.9235 5.3969 H 1 noname 0.0266 35 H19 8.3909 1.8803 4.4910 H 1 noname 0.0266 36 H20 7.4082 1.3875 7.3385 H 1 noname 0.0266 37 H21 8.5305 0.3443 6.4327 H 1 noname 0.0266 38 H22 9.0102 3.2711 7.1542 H 1 noname 0.0264 39 H23 10.1325 2.2280 6.2484 H 1 noname 0.0264 40 H24 10.7610 2.3421 8.6444 H 1 noname 0.0230 41 H25 9.1498 1.7352 9.0959 H 1 noname 0.0230 42 H26 10.2721 0.6920 8.1900 H 1 noname 0.0230 @BOND 1 1 3 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 7 1 6 3 17 1 7 4 5 1 8 4 18 1 9 4 19 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 8 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 12 1 26 10 30 1 27 10 31 1 28 11 13 1 29 11 32 1 30 11 33 1 31 12 14 1 32 12 34 1 33 12 35 1 34 14 15 1 35 14 36 1 36 14 37 1 37 15 16 1 38 15 38 1 39 15 39 1 40 16 40 1 41 16 41 1 42 16 42 1 @SUBSTRUCTURE 1 noname 1