@MOLECULE 71587067 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.9094 -0.2149 0.8989 O.3 1 noname -0.3660 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 -0.2948 6 C1 0.6127 -0.2608 -0.5077 C.3 1 noname 0.1014 7 C2 1.5499 0.7760 0.0762 C.3 1 noname 0.1014 8 C3 -0.6259 0.5350 -0.9902 C.3 1 noname 0.0411 9 C4 0.8154 2.1298 -0.0920 C.3 1 noname 0.0411 10 C5 -0.4333 0.9562 -2.4963 C.3 1 noname -0.0077 11 C6 1.2223 2.7881 -1.4646 C.3 1 noname -0.0077 12 C7 0.6964 2.0219 -2.7308 C.3 1 noname 0.0705 13 C8 -1.0864 1.4101 1.2165 C.3 1 noname -0.0125 14 C9 1.1720 3.5630 -4.5070 C.2 1 noname 0.1460 15 C10 0.7308 4.5270 -5.5108 C.3 1 noname 0.0932 16 C11 1.8891 5.0340 -6.2408 C.3 1 noname 0.0595 17 C12 0.0138 5.6894 -4.8211 C.2 1 noname -0.0484 18 C13 -1.3118 5.9704 -5.1310 C.2 1 noname -0.0530 19 C14 0.6880 6.4644 -3.8847 C.2 1 noname -0.0530 20 C15 -1.9631 7.0264 -4.5044 C.2 1 noname -0.0595 21 C16 0.0366 7.5204 -3.2581 C.2 1 noname -0.0595 22 C17 -1.2890 7.8014 -3.5679 C.2 1 noname -0.0614 23 H1 1.1185 -1.0335 -1.0868 H 1 noname 0.0648 24 H2 2.5777 0.6087 -0.2459 H 1 noname 0.0648 25 H3 -1.5303 -0.0702 -0.9288 H 1 noname 0.0496 26 H4 1.0866 2.8255 0.7020 H 1 noname 0.0496 27 H5 -1.3765 1.3336 -2.8914 H 1 noname 0.0310 28 H6 -0.2289 0.0709 -3.0983 H 1 noname 0.0310 29 H7 0.8700 3.8193 -1.4916 H 1 noname 0.0310 30 H8 2.3073 2.8772 -1.5179 H 1 noname 0.0310 31 H9 1.5522 1.4535 -3.0948 H 1 noname 0.0610 32 H10 -1.0951 2.3026 1.8422 H 1 noname 0.0394 33 H11 -2.0916 0.9916 1.1666 H 1 noname 0.0394 34 H12 -0.4068 0.6731 1.6444 H 1 noname 0.0394 35 H13 0.0475 4.0401 -6.2066 H 1 noname 0.0483 36 H14 2.3999 4.2059 -6.7322 H 1 noname 0.0575 37 H15 2.5724 5.5209 -5.5450 H 1 noname 0.0575 38 H16 -1.8065 5.4016 -5.8181 H 1 noname 0.0625 39 H17 1.6607 6.2582 -3.6573 H 1 noname 0.0625 40 H18 2.2375 6.3120 -7.7071 H 1 noname 0.2100 41 H19 -2.9359 7.2326 -4.7317 H 1 noname 0.0622 42 H20 0.5313 8.0892 -2.5709 H 1 noname 0.0622 43 H21 -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 14 1 5 3 14 2 6 4 16 1 7 4 40 1 8 5 8 1 9 5 9 1 10 5 13 1 11 6 7 1 12 6 8 1 13 6 23 1 14 7 9 1 15 7 24 1 16 8 10 1 17 8 25 1 18 9 11 1 19 9 26 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 32 1 28 13 33 1 29 13 34 1 30 14 15 1 31 15 16 1 32 15 17 1 33 15 35 1 34 16 36 1 35 16 37 1 36 17 18 2 37 17 19 1 38 18 20 1 39 18 38 1 40 19 21 2 41 19 39 1 42 20 22 2 43 20 41 1 44 21 22 1 45 21 42 1 46 22 43 1 @SUBSTRUCTURE 1 noname 1