@MOLECULE 102115558 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5001 -3.2494 -0.7743 O.3 1 noname -0.2000 2 O2 -1.1944 -4.6970 0.8052 O.2 1 noname -0.2550 3 O3 -1.2463 -3.5650 -3.0415 O.3 1 noname -0.2763 4 O4 -4.5543 3.9726 -2.6190 O.3 1 noname -0.2173 5 O5 -3.3700 3.7980 -0.7112 O.2 1 noname -0.2570 6 N1 -0.8957 -0.5050 -1.3771 N.2 1 noname -0.2121 7 N2 -2.4606 1.4545 -0.2979 N.2 1 noname -0.2138 8 C1 -0.5857 -1.4689 0.7595 C.2 1 noname 0.0179 9 C2 0.2512 -2.5169 0.1824 C.3 1 noname 0.0920 10 C3 -1.1346 -0.4884 -0.0586 C.2 1 noname 0.0610 11 C4 -1.9314 0.5093 0.4909 C.2 1 noname 0.0630 12 C5 -0.8335 -1.4518 2.1271 C.2 1 noname -0.0326 13 C6 1.4650 -1.8825 -0.4997 C.3 1 noname -0.0337 14 C7 -2.2217 1.4379 -1.6163 C.2 1 noname 0.0687 15 C8 -1.4249 0.4403 -2.1658 C.2 1 noname 0.0617 16 C9 -2.1792 0.5264 1.8585 C.2 1 noname -0.0035 17 C10 -1.6302 -0.4541 2.6766 C.2 1 noname -0.0367 18 C11 -2.7706 2.4185 -2.4344 C.2 1 noname 0.0368 19 C12 -1.1771 0.4231 -3.5334 C.2 1 noname 0.0035 20 C13 -1.9395 -5.0530 -1.3279 C.2 1 noname 0.0104 21 C14 -1.2040 -4.3359 -0.3914 C.2 1 noname 0.0978 22 C15 -2.6642 -6.1717 -0.9337 C.2 1 noname 0.0027 23 C16 -2.5228 2.4013 -3.8021 C.2 1 noname -0.0083 24 C17 -1.7260 1.4036 -4.3515 C.2 1 noname -0.0368 25 C18 -1.9502 -4.6515 -2.6586 C.2 1 noname 0.0447 26 C19 -3.3997 -6.8888 -1.8701 C.2 1 noname -0.0638 27 C20 -3.5673 3.4161 -1.8850 C.2 1 noname 0.0962 28 C21 -2.6530 -6.5935 0.4640 C.3 1 noname 0.0114 29 C22 -2.6856 -5.3686 -3.5950 C.2 1 noname -0.0276 30 C23 -3.4104 -6.4872 -3.2008 C.2 1 noname -0.0302 31 H1 0.5880 -3.1888 0.9717 H 1 noname 0.0659 32 H2 -0.4307 -2.1713 2.7275 H 1 noname 0.0627 33 H3 2.0417 -1.3201 0.2347 H 1 noname 0.0260 34 H4 1.1282 -1.2105 -1.2890 H 1 noname 0.0260 35 H5 2.0898 -2.6648 -0.9306 H 1 noname 0.0260 36 H6 -2.7638 1.2585 2.2617 H 1 noname 0.0646 37 H7 -1.8121 -0.4415 3.6802 H 1 noname 0.0623 38 H8 -0.5924 -0.3090 -3.9366 H 1 noname 0.0646 39 H9 -2.9256 3.1208 -4.4024 H 1 noname 0.0631 40 H10 -1.5442 1.3910 -5.3551 H 1 noname 0.0623 41 H11 -3.9315 -7.7097 -1.5809 H 1 noname 0.0625 42 H12 -3.6694 -6.5750 0.8573 H 1 noname 0.0280 43 H13 -2.2543 -7.6055 0.5350 H 1 noname 0.0280 44 H14 -2.0269 -5.9149 1.0433 H 1 noname 0.0280 45 H15 -2.6935 -5.0739 -4.5715 H 1 noname 0.0650 46 H16 -3.9501 -7.0134 -3.8880 H 1 noname 0.0623 47 H17 -1.3623 -3.4232 -4.0042 H 1 noname 0.2182 48 H18 -4.8177 4.9032 -2.4605 H 1 noname 0.2216 @BOND 1 9 1 1 2 1 21 1 3 2 21 2 4 3 25 1 5 3 47 1 6 4 27 1 7 4 48 1 8 5 27 2 9 6 10 1 10 6 15 2 11 7 11 1 12 7 14 2 13 8 9 1 14 8 10 2 15 8 12 1 16 9 13 1 17 9 31 1 18 10 11 1 19 11 16 2 20 12 17 2 21 12 32 1 22 13 33 1 23 13 34 1 24 13 35 1 25 14 15 1 26 14 18 1 27 15 19 1 28 16 17 1 29 16 36 1 30 17 37 1 31 18 23 2 32 18 27 1 33 19 24 2 34 19 38 1 35 20 21 1 36 20 22 2 37 20 25 1 38 22 26 1 39 22 28 1 40 23 24 1 41 23 39 1 42 24 40 1 43 25 29 2 44 26 30 2 45 26 41 1 46 28 42 1 47 28 43 1 48 28 44 1 49 29 30 1 50 29 45 1 51 30 46 1 @SUBSTRUCTURE 1 noname 1