@MOLECULE 71751914 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8704 -2.5622 2.2586 O.3 1 noname -0.3753 2 O2 -6.8950 2.1931 6.2514 O.3 1 noname -0.2861 3 O3 1.8553 2.9525 -1.0272 O.3 1 noname -0.2872 4 N1 -4.5057 -2.5643 0.6906 N.3 1 noname -0.3112 5 C1 -3.0802 -2.8396 0.5184 C.3 1 noname 0.0044 6 C2 -2.3402 -1.5331 0.2250 C.3 1 noname -0.0339 7 C3 -4.6918 -1.6377 1.8061 C.3 1 noname 0.0261 8 C4 -0.8484 -1.8212 0.0448 C.3 1 noname 0.0040 9 C5 -6.1835 -1.3496 1.9863 C.3 1 noname 0.0946 10 C6 -2.8855 -3.8093 -0.6490 C.3 1 noname -0.0497 11 C7 -0.1423 -0.5744 -0.2352 C.2 1 noname -0.0692 12 C8 -6.3694 -0.4243 3.1003 C.2 1 noname -0.0540 13 C9 -7.6486 -0.0131 3.4562 C.2 1 noname -0.0395 14 C10 -5.2671 0.0454 3.8049 C.2 1 noname -0.0395 15 C11 0.3684 0.1851 0.8109 C.2 1 noname -0.0549 16 C12 0.0194 -0.1469 -1.5479 C.2 1 noname -0.0549 17 C13 -7.8255 0.8678 4.5168 C.2 1 noname -0.0289 18 C14 -5.4440 0.9263 4.8655 C.2 1 noname -0.0289 19 C15 1.0408 1.3721 0.5444 C.2 1 noname -0.0340 20 C16 0.6917 1.0402 -1.8145 C.2 1 noname -0.0340 21 C17 -6.3534 -3.1424 3.4471 C.3 1 noname 0.0365 22 C18 -6.7232 1.3375 5.2214 C.2 1 noname -0.0012 23 C19 1.2024 1.7997 -0.7683 C.2 1 noname -0.0098 24 H1 -2.6834 -3.2850 1.4307 H 1 noname 0.0462 25 H2 -2.7370 -1.0877 -0.6873 H 1 noname 0.0285 26 H3 -2.4789 -0.8423 1.0566 H 1 noname 0.0285 27 H4 -4.2949 -2.0831 2.7184 H 1 noname 0.0458 28 H5 -4.1646 -0.7069 1.5971 H 1 noname 0.0458 29 H6 -4.8778 -2.1467 -0.1648 H 1 noname 0.1225 30 H7 -0.7097 -2.5120 -0.7869 H 1 noname 0.0316 31 H8 -0.4516 -2.2666 0.9571 H 1 noname 0.0316 32 H9 -6.5804 -0.9042 1.0740 H 1 noname 0.0668 33 H10 -1.8227 -4.0146 -0.7774 H 1 noname 0.0246 34 H11 -3.4127 -4.7401 -0.4400 H 1 noname 0.0246 35 H12 -3.2823 -3.3639 -1.5613 H 1 noname 0.0246 36 H13 -8.4574 -0.3578 2.9391 H 1 noname 0.0627 37 H14 -4.3284 -0.2564 3.5437 H 1 noname 0.0627 38 H15 0.2499 -0.1286 1.7742 H 1 noname 0.0626 39 H16 -0.3554 -0.7042 -2.3156 H 1 noname 0.0626 40 H17 -8.7641 1.1696 4.7780 H 1 noname 0.0650 41 H18 -4.6352 1.2710 5.3825 H 1 noname 0.0650 42 H19 1.4155 1.9295 1.3121 H 1 noname 0.0650 43 H20 0.8103 1.3539 -2.7777 H 1 noname 0.0650 44 H21 -6.8806 -4.0733 3.6561 H 1 noname 0.0529 45 H22 -6.4921 -2.4516 4.2788 H 1 noname 0.0529 46 H23 -5.2906 -3.3477 3.3187 H 1 noname 0.0529 47 H24 -7.8505 2.3776 6.3669 H 1 noname 0.2181 48 H25 2.1473 3.3589 -0.1846 H 1 noname 0.2181 @BOND 1 1 9 1 2 1 21 1 3 2 22 1 4 2 47 1 5 3 23 1 6 3 48 1 7 4 5 1 8 4 7 1 9 4 29 1 10 5 6 1 11 5 10 1 12 5 24 1 13 6 8 1 14 6 25 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 11 1 20 8 30 1 21 8 31 1 22 9 12 1 23 9 32 1 24 10 33 1 25 10 34 1 26 10 35 1 27 11 15 2 28 11 16 1 29 12 13 2 30 12 14 1 31 13 17 1 32 13 36 1 33 14 18 2 34 14 37 1 35 15 19 1 36 15 38 1 37 16 20 2 38 16 39 1 39 17 22 2 40 17 40 1 41 18 22 1 42 18 41 1 43 19 23 2 44 19 42 1 45 20 23 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 @SUBSTRUCTURE 1 noname 1