@MOLECULE 90479240 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.9094 -0.2149 0.8989 O.3 1 noname -0.3661 2 O2 0.2673 2.9596 -3.7071 O.3 1 noname -0.2019 3 O3 2.3874 3.2963 -4.3883 O.2 1 noname -0.2504 4 O4 1.4600 5.9716 -7.2171 O.3 1 noname -0.3950 5 N1 -0.6379 1.7629 -0.1295 N.3 1 noname -0.3056 6 C1 0.6127 -0.2608 -0.5077 C.3 1 noname 0.1012 7 C2 1.5499 0.7760 0.0762 C.3 1 noname 0.1012 8 C3 -0.6259 0.5350 -0.9902 C.3 1 noname 0.0386 9 C4 0.8154 2.1298 -0.0920 C.3 1 noname 0.0386 10 C5 -0.4333 0.9562 -2.4963 C.3 1 noname -0.0079 11 C6 1.2223 2.7881 -1.4646 C.3 1 noname -0.0079 12 C7 0.6964 2.0219 -2.7308 C.3 1 noname 0.0705 13 C8 1.1720 3.5630 -4.5070 C.2 1 noname 0.1460 14 C9 0.7308 4.5270 -5.5108 C.3 1 noname 0.0932 15 C10 1.8891 5.0340 -6.2408 C.3 1 noname 0.0595 16 C11 0.0138 5.6894 -4.8211 C.2 1 noname -0.0484 17 C12 -1.3118 5.9704 -5.1310 C.2 1 noname -0.0530 18 C13 0.6880 6.4644 -3.8847 C.2 1 noname -0.0530 19 C14 -1.9631 7.0264 -4.5044 C.2 1 noname -0.0595 20 C15 0.0366 7.5204 -3.2581 C.2 1 noname -0.0595 21 C16 -1.2890 7.8014 -3.5679 C.2 1 noname -0.0614 22 H1 1.1185 -1.0335 -1.0868 H 1 noname 0.0647 23 H2 2.5777 0.6087 -0.2459 H 1 noname 0.0647 24 H3 -1.5303 -0.0702 -0.9288 H 1 noname 0.0493 25 H4 1.0866 2.8255 0.7020 H 1 noname 0.0493 26 H5 -0.9514 1.5163 0.8114 H 1 noname 0.1229 27 H6 -1.3765 1.3336 -2.8914 H 1 noname 0.0310 28 H7 -0.2289 0.0709 -3.0983 H 1 noname 0.0310 29 H8 0.8700 3.8193 -1.4916 H 1 noname 0.0310 30 H9 2.3073 2.8772 -1.5179 H 1 noname 0.0310 31 H10 1.5522 1.4535 -3.0948 H 1 noname 0.0610 32 H11 0.0475 4.0401 -6.2066 H 1 noname 0.0483 33 H12 2.3999 4.2059 -6.7322 H 1 noname 0.0575 34 H13 2.5724 5.5209 -5.5450 H 1 noname 0.0575 35 H14 -1.8065 5.4016 -5.8181 H 1 noname 0.0625 36 H15 1.6607 6.2582 -3.6573 H 1 noname 0.0625 37 H16 2.2375 6.3120 -7.7071 H 1 noname 0.2100 38 H17 -2.9359 7.2326 -4.7317 H 1 noname 0.0622 39 H18 0.5313 8.0892 -2.5709 H 1 noname 0.0622 40 H19 -1.7669 8.5764 -3.1082 H 1 noname 0.0622 @BOND 1 6 1 1 2 7 1 1 3 2 12 1 4 2 13 1 5 3 13 2 6 4 15 1 7 4 37 1 8 5 8 1 9 5 9 1 10 5 26 1 11 6 7 1 12 6 8 1 13 6 22 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 31 1 27 13 14 1 28 14 15 1 29 14 16 1 30 14 32 1 31 15 33 1 32 15 34 1 33 16 17 2 34 16 18 1 35 17 19 1 36 17 35 1 37 18 20 2 38 18 36 1 39 19 21 2 40 19 38 1 41 20 21 1 42 20 39 1 43 21 40 1 @SUBSTRUCTURE 1 noname 1