@MOLECULE 71587052 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.7124 3.8409 -1.5926 O.2 1 noname -0.2992 2 O2 -1.7391 -1.3728 6.4201 O.2 1 noname -0.3007 3 C1 0.9011 1.2636 -1.1530 C.3 1 noname -0.0013 4 C2 0.3915 -0.4349 1.3118 C.3 1 noname -0.0067 5 C3 -0.4176 0.8144 -0.6707 C.2 1 noname -0.0552 6 C4 0.6488 2.8278 -0.9742 C.3 1 noname 0.0267 7 C5 2.1277 0.6302 -0.3782 C.3 1 noname -0.0428 8 C6 -0.1118 -0.1445 2.8056 C.3 1 noname -0.0001 9 C7 1.8388 0.1058 1.0336 C.3 1 noname -0.0447 10 C8 -0.6682 -0.0120 0.3715 C.2 1 noname -0.0530 11 C9 -1.4760 1.5980 -1.2876 C.3 1 noname -0.0301 12 C10 -0.8999 3.0006 -1.1529 C.3 1 noname -0.0389 13 C11 1.1660 0.7941 -2.6301 C.3 1 noname -0.0552 14 C12 0.8867 -0.6667 3.9116 C.3 1 noname -0.0359 15 C13 -1.4641 -0.7609 2.9799 C.2 1 noname -0.0265 16 C14 -1.9519 -0.4393 0.6738 C.2 1 noname -0.0536 17 C15 -0.2735 1.4045 3.0390 C.3 1 noname -0.0549 18 C16 1.4709 3.8348 -1.7496 C.2 1 noname 0.1331 19 C17 -2.3137 -0.8257 1.8963 C.2 1 noname -0.0492 20 C18 0.2672 -0.7160 5.3456 C.3 1 noname 0.0110 21 C19 -1.9091 -1.1910 4.1813 C.2 1 noname 0.0297 22 C20 -1.1596 -1.1177 5.3366 C.2 1 noname 0.0959 23 C21 0.9937 4.9169 -2.6426 C.3 1 noname -0.0054 24 H1 0.4478 -1.5194 1.1549 H 1 noname 0.0361 25 H2 0.8743 3.0408 0.0907 H 1 noname 0.0391 26 H3 2.5566 -0.2430 -0.8881 H 1 noname 0.0276 27 H4 2.9298 1.3696 -0.3592 H 1 noname 0.0276 28 H5 2.1109 0.9117 1.6979 H 1 noname 0.0273 29 H6 2.5468 -0.7040 1.2362 H 1 noname 0.0273 30 H7 -2.4502 1.6299 -0.7991 H 1 noname 0.0313 31 H8 -1.6254 1.3036 -2.3339 H 1 noname 0.0313 32 H9 -1.3071 3.5639 -0.3016 H 1 noname 0.0277 33 H10 -1.2171 3.4877 -2.0687 H 1 noname 0.0277 34 H11 2.1667 1.1084 -2.9420 H 1 noname 0.0239 35 H12 0.4542 1.1738 -3.3583 H 1 noname 0.0239 36 H13 1.1331 -0.3008 -2.6816 H 1 noname 0.0239 37 H14 1.2341 -1.6672 3.6446 H 1 noname 0.0280 38 H15 1.7705 -0.0236 3.9540 H 1 noname 0.0280 39 H16 -2.6632 -0.4648 -0.0327 H 1 noname 0.0625 40 H17 -0.6022 1.6145 4.0530 H 1 noname 0.0240 41 H18 -0.9959 1.8474 2.3561 H 1 noname 0.0240 42 H19 0.6614 1.9427 2.9101 H 1 noname 0.0240 43 H20 -3.2445 -1.1664 2.0018 H 1 noname 0.0625 44 H21 0.3507 0.2625 5.8293 H 1 noname 0.0350 45 H22 0.8352 -1.4152 5.9638 H 1 noname 0.0350 46 H23 -2.8297 -1.5678 4.2609 H 1 noname 0.0662 47 H24 -0.0813 5.0764 -2.6498 H 1 noname 0.0310 48 H25 1.3398 4.7285 -3.6589 H 1 noname 0.0310 49 H26 1.5136 5.8317 -2.3581 H 1 noname 0.0310 @BOND 1 1 18 2 2 2 22 2 3 3 5 1 4 3 6 1 5 3 7 1 6 3 13 1 7 4 8 1 8 4 9 1 9 4 10 1 10 4 24 1 11 5 10 2 12 5 11 1 13 6 12 1 14 6 18 1 15 6 25 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 14 1 20 8 15 1 21 8 17 1 22 9 28 1 23 9 29 1 24 10 16 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 13 36 1 33 14 20 1 34 14 37 1 35 14 38 1 36 15 19 1 37 15 21 2 38 16 19 2 39 16 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 18 23 1 44 19 43 1 45 20 22 1 46 20 44 1 47 20 45 1 48 21 22 1 49 21 46 1 50 23 47 1 51 23 48 1 52 23 49 1 @SUBSTRUCTURE 1 noname 1