@MOLECULE 71587095 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.4242 -1.7439 -1.6367 O.3 1 noname -0.2668 2 O2 3.9381 -4.2256 -0.6386 O.3 1 noname -0.3892 3 O3 1.5075 1.5358 1.1768 O.2 1 noname -0.2955 4 O4 1.4615 5.6679 -3.0302 O.2 1 noname -0.2762 5 N1 1.4861 -5.0704 0.9831 N.3 1 noname -0.3118 6 N2 1.9402 3.5003 -3.1817 N.3 1 noname -0.1409 7 C1 2.6188 -3.7414 -0.8179 C.3 1 noname 0.0904 8 C2 1.9332 -3.7311 0.5576 C.3 1 noname 0.0239 9 C3 0.7349 -5.0336 2.2580 C.3 1 noname 0.0012 10 C4 2.7101 -2.3285 -1.3642 C.3 1 noname 0.0806 11 C5 0.6735 -6.4608 2.8005 C.3 1 noname -0.0500 12 C6 -0.7263 -4.5572 2.1380 C.3 1 noname -0.0500 13 C7 1.6213 -0.4458 -1.9579 C.2 1 noname 0.0358 14 C8 1.7527 0.5871 -0.9599 C.2 1 noname 0.0157 15 C9 1.6939 -0.1423 -3.3552 C.2 1 noname -0.0112 16 C10 1.9979 2.1907 -2.8138 C.2 1 noname -0.0219 17 C11 2.1241 1.8552 -1.4538 C.2 1 noname 0.0120 18 C12 1.8495 1.1903 -3.7834 C.2 1 noname -0.0094 19 C13 1.4966 0.4871 0.4692 C.2 1 noname 0.1060 20 C14 1.3008 4.5315 -2.5319 C.2 1 noname 0.1285 21 C15 1.0605 -0.6871 1.2332 C.3 1 noname -0.0009 22 C16 0.4713 4.5352 -1.2979 C.3 1 noname 0.0187 23 C17 -0.6503 3.5093 -1.1543 C.3 1 noname -0.0571 24 H1 2.0812 -4.3418 -1.5547 H 1 noname 0.0638 25 H2 1.0794 -3.0539 0.5329 H 1 noname 0.0455 26 H3 2.6014 -3.3045 1.3056 H 1 noname 0.0455 27 H4 1.2432 -4.3677 2.9555 H 1 noname 0.0459 28 H5 0.8997 -5.4815 0.2540 H 1 noname 0.1225 29 H6 3.2526 -1.7001 -0.6579 H 1 noname 0.0599 30 H7 3.2557 -2.3319 -2.3078 H 1 noname 0.0599 31 H8 0.1248 -6.4682 3.7423 H 1 noname 0.0246 32 H9 0.1664 -7.1020 2.0795 H 1 noname 0.0246 33 H10 1.6854 -6.8302 2.9667 H 1 noname 0.0246 34 H11 -1.1928 -4.5644 3.1231 H 1 noname 0.0246 35 H12 -1.2727 -5.2253 1.4723 H 1 noname 0.0246 36 H13 -0.7464 -3.5451 1.7338 H 1 noname 0.0246 37 H14 3.9058 -5.1320 -0.2675 H 1 noname 0.2106 38 H15 1.5477 -0.8641 -4.0782 H 1 noname 0.0650 39 H16 2.4490 2.5814 -0.8245 H 1 noname 0.0647 40 H17 1.8109 1.4157 -4.7801 H 1 noname 0.0640 41 H18 2.3710 3.7600 -4.0054 H 1 noname 0.1370 42 H19 0.0515 -0.5208 1.6107 H 1 noname 0.0313 43 H20 1.0663 -1.5643 0.5861 H 1 noname 0.0313 44 H21 1.7396 -0.8487 2.0703 H 1 noname 0.0313 45 H22 0.0719 5.5357 -1.1316 H 1 noname 0.0358 46 H23 1.1472 4.2653 -0.4865 H 1 noname 0.0358 47 H24 -1.1533 3.6523 -0.1979 H 1 noname 0.0235 48 H25 -1.3673 3.6390 -1.9649 H 1 noname 0.0235 49 H26 -0.2309 2.5041 -1.1975 H 1 noname 0.0235 @BOND 1 1 10 1 2 1 13 1 3 2 7 1 4 2 37 1 5 3 19 2 6 4 20 2 7 5 8 1 8 5 9 1 9 5 28 1 10 6 16 1 11 6 20 1 12 6 41 1 13 7 8 1 14 7 10 1 15 7 24 1 16 8 25 1 17 8 26 1 18 9 11 1 19 9 12 1 20 9 27 1 21 10 29 1 22 10 30 1 23 11 31 1 24 11 32 1 25 11 33 1 26 12 34 1 27 12 35 1 28 12 36 1 29 13 14 2 30 13 15 1 31 14 17 1 32 14 19 1 33 15 18 2 34 15 38 1 35 16 17 2 36 16 18 1 37 17 39 1 38 18 40 1 39 19 21 1 40 20 22 1 41 21 42 1 42 21 43 1 43 21 44 1 44 22 23 1 45 22 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 23 49 1 @SUBSTRUCTURE 1 noname 1