@MOLECULE 118984418 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9988 -5.1720 -0.1146 O.3 1 noname -0.3928 2 O2 1.2074 -4.5829 -3.7400 O.3 1 noname -0.3929 3 O3 -2.0173 -1.3598 -0.3957 O.3 1 noname -0.2032 4 O4 -0.4511 -2.1112 1.2016 O.2 1 noname -0.2551 5 O5 -2.1539 1.2185 0.7214 O.3 1 noname -0.2740 6 O6 1.8548 3.7887 0.0767 O.3 1 noname -0.2810 7 C1 0.4358 -3.8633 -1.5553 C.3 1 noname -0.0007 8 C2 -0.9513 -4.5061 -1.3679 C.3 1 noname 0.0590 9 C3 1.4050 -4.7774 -2.3474 C.3 1 noname 0.0566 10 C4 -2.1852 -3.5910 -1.5112 C.3 1 noname 0.0000 11 C5 2.9069 -4.5570 -2.0004 C.3 1 noname -0.0266 12 C6 -2.6600 -2.6431 -0.3785 C.3 1 noname 0.0673 13 C7 3.4383 -3.1475 -2.2962 C.3 1 noname -0.0473 14 C8 3.9075 -2.4595 -1.0014 C.3 1 noname -0.0346 15 C9 -4.1304 -2.3130 -0.6924 C.3 1 noname -0.0379 16 C10 3.2930 -1.1740 -0.8096 C.2 1 noname -0.0706 17 C11 -0.8275 -1.2109 0.4203 C.2 1 noname 0.0970 18 C12 -0.0772 0.0660 0.2816 C.2 1 noname 0.0096 19 C13 1.3525 0.1322 0.0028 C.2 1 noname 0.0254 20 C14 2.0692 -1.0329 -0.2666 C.2 1 noname -0.0387 21 C15 -0.8260 1.2669 0.4832 C.2 1 noname 0.0586 22 C16 2.0095 1.4054 -0.0743 C.2 1 noname -0.0239 23 C17 1.2490 2.5840 0.1423 C.2 1 noname 0.0310 24 C18 -0.1443 2.5132 0.4279 C.2 1 noname 0.0042 25 H1 0.3277 -2.9113 -2.0752 H 1 noname 0.0319 26 H2 0.8317 -3.6709 -0.5582 H 1 noname 0.0319 27 H3 -1.0117 -5.2762 -2.1369 H 1 noname 0.0602 28 H4 1.1280 -5.8083 -2.1265 H 1 noname 0.0601 29 H5 -3.0306 -4.1754 -1.8743 H 1 noname 0.0319 30 H6 -1.9870 -2.9532 -2.3726 H 1 noname 0.0319 31 H7 3.0762 -4.7963 -0.9506 H 1 noname 0.0293 32 H8 3.4629 -5.2559 -2.6253 H 1 noname 0.0293 33 H9 -2.6693 -3.1226 0.6009 H 1 noname 0.0607 34 H10 2.6514 -2.5522 -2.7593 H 1 noname 0.0270 35 H11 4.2948 -3.1912 -2.9689 H 1 noname 0.0270 36 H12 3.6841 -3.0999 -0.1482 H 1 noname 0.0310 37 H13 4.9854 -2.3460 -1.1173 H 1 noname 0.0310 38 H14 -4.7149 -3.2330 -0.7035 H 1 noname 0.0257 39 H15 -4.5232 -1.6421 0.0715 H 1 noname 0.0257 40 H16 -4.1942 -1.8302 -1.6676 H 1 noname 0.0257 41 H17 -0.3098 -5.8684 -0.0883 H 1 noname 0.2104 42 H18 1.8202 -5.1609 -4.2408 H 1 noname 0.2104 43 H19 3.7879 -0.3628 -1.0870 H 1 noname 0.0576 44 H20 1.6129 -1.8773 -0.0239 H 1 noname 0.0625 45 H21 3.0066 1.4625 -0.2814 H 1 noname 0.0656 46 H22 -0.6640 3.3746 0.5963 H 1 noname 0.0677 47 H23 -2.4990 2.1288 0.8340 H 1 noname 0.2182 48 H24 2.8055 3.6656 -0.1268 H 1 noname 0.2181 @BOND 1 1 8 1 2 1 41 1 3 2 9 1 4 2 42 1 5 3 12 1 6 3 17 1 7 4 17 2 8 5 21 1 9 5 47 1 10 6 23 1 11 6 48 1 12 7 8 1 13 7 9 1 14 7 25 1 15 7 26 1 16 8 10 1 17 8 27 1 18 9 11 1 19 9 28 1 20 10 12 1 21 10 29 1 22 10 30 1 23 11 13 1 24 11 31 1 25 11 32 1 26 12 15 1 27 12 33 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 16 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 15 40 1 37 16 20 2 38 16 43 1 39 17 18 1 40 18 19 2 41 18 21 1 42 19 20 1 43 19 22 1 44 20 44 1 45 21 24 2 46 22 23 2 47 22 45 1 48 23 24 1 49 24 46 1 @SUBSTRUCTURE 1 noname 1