COMPND HMDB0012310 HETATM 1 C1 UNL 1 -3.681 -4.916 0.153 1.00 0.00 C HETATM 2 C2 UNL 1 -2.685 -3.817 -0.262 1.00 0.00 C HETATM 3 C3 UNL 1 -3.490 -2.570 -0.405 1.00 0.00 C HETATM 4 C4 UNL 1 -4.595 -2.728 -1.446 1.00 0.00 C HETATM 5 C5 UNL 1 -2.657 -1.360 -0.871 1.00 0.00 C HETATM 6 O1 UNL 1 -2.127 -1.723 -2.104 1.00 0.00 O HETATM 7 C6 UNL 1 -1.489 -1.150 0.062 1.00 0.00 C HETATM 8 S1 UNL 1 -0.125 -2.193 0.262 1.00 0.00 S HETATM 9 C7 UNL 1 0.653 -1.343 1.499 1.00 0.00 C HETATM 10 C8 UNL 1 1.931 -1.716 2.164 1.00 0.00 C HETATM 11 C9 UNL 1 3.104 -0.905 1.741 1.00 0.00 C HETATM 12 O2 UNL 1 3.380 -0.991 0.373 1.00 0.00 O HETATM 13 P1 UNL 1 4.732 -0.036 0.009 1.00 0.00 P HETATM 14 O3 UNL 1 4.835 1.038 1.097 1.00 0.00 O HETATM 15 O4 UNL 1 6.144 -0.991 0.021 1.00 0.00 O HETATM 16 O5 UNL 1 4.545 0.751 -1.473 1.00 0.00 O HETATM 17 P2 UNL 1 5.972 1.536 -1.870 1.00 0.00 P HETATM 18 O6 UNL 1 5.726 2.972 -2.294 1.00 0.00 O HETATM 19 O7 UNL 1 6.993 1.522 -0.532 1.00 0.00 O HETATM 20 O8 UNL 1 6.710 0.674 -3.122 1.00 0.00 O HETATM 21 C10 UNL 1 -0.180 -0.281 1.703 1.00 0.00 C HETATM 22 C11 UNL 1 0.197 0.719 2.790 1.00 0.00 C HETATM 23 N1 UNL 1 -1.262 -0.195 0.965 1.00 0.00 N1+ HETATM 24 C12 UNL 1 -2.232 0.913 1.153 1.00 0.00 C HETATM 25 C13 UNL 1 -1.812 2.191 0.583 1.00 0.00 C HETATM 26 C14 UNL 1 -1.470 3.214 1.486 1.00 0.00 C HETATM 27 N2 UNL 1 -1.096 4.432 1.061 1.00 0.00 N HETATM 28 C15 UNL 1 -1.034 4.722 -0.243 1.00 0.00 C HETATM 29 C16 UNL 1 -0.612 6.093 -0.678 1.00 0.00 C HETATM 30 N3 UNL 1 -1.354 3.769 -1.130 1.00 0.00 N HETATM 31 C17 UNL 1 -1.741 2.512 -0.728 1.00 0.00 C HETATM 32 N4 UNL 1 -2.032 1.634 -1.795 1.00 0.00 N HETATM 33 H1 UNL 1 -4.355 -4.536 0.934 1.00 0.00 H HETATM 34 H2 UNL 1 -4.266 -5.171 -0.745 1.00 0.00 H HETATM 35 H3 UNL 1 -3.129 -5.802 0.528 1.00 0.00 H HETATM 36 H4 UNL 1 -2.114 -4.108 -1.147 1.00 0.00 H HETATM 37 H5 UNL 1 -2.030 -3.676 0.642 1.00 0.00 H HETATM 38 H6 UNL 1 -3.918 -2.290 0.575 1.00 0.00 H HETATM 39 H7 UNL 1 -5.362 -3.430 -1.067 1.00 0.00 H HETATM 40 H8 UNL 1 -4.116 -3.051 -2.385 1.00 0.00 H HETATM 41 H9 UNL 1 -5.031 -1.728 -1.600 1.00 0.00 H HETATM 42 H10 UNL 1 -3.307 -0.486 -0.937 1.00 0.00 H HETATM 43 H11 UNL 1 -1.195 -2.067 -2.015 1.00 0.00 H HETATM 44 H12 UNL 1 2.153 -2.779 1.996 1.00 0.00 H HETATM 45 H13 UNL 1 1.850 -1.603 3.280 1.00 0.00 H HETATM 46 H14 UNL 1 3.993 -1.316 2.275 1.00 0.00 H HETATM 47 H15 UNL 1 3.040 0.163 2.036 1.00 0.00 H HETATM 48 H16 UNL 1 5.914 -1.863 -0.384 1.00 0.00 H HETATM 49 H17 UNL 1 7.224 2.425 -0.201 1.00 0.00 H HETATM 50 H18 UNL 1 7.391 0.081 -2.724 1.00 0.00 H HETATM 51 H19 UNL 1 0.892 0.264 3.522 1.00 0.00 H HETATM 52 H20 UNL 1 0.708 1.550 2.326 1.00 0.00 H HETATM 53 H21 UNL 1 -0.685 1.030 3.344 1.00 0.00 H HETATM 54 H22 UNL 1 -2.406 0.988 2.252 1.00 0.00 H HETATM 55 H23 UNL 1 -3.227 0.615 0.753 1.00 0.00 H HETATM 56 H24 UNL 1 -1.496 3.080 2.558 1.00 0.00 H HETATM 57 H25 UNL 1 -1.277 6.858 -0.216 1.00 0.00 H HETATM 58 H26 UNL 1 -0.632 6.173 -1.776 1.00 0.00 H HETATM 59 H27 UNL 1 0.416 6.301 -0.271 1.00 0.00 H HETATM 60 H28 UNL 1 -1.322 0.961 -2.145 1.00 0.00 H HETATM 61 H29 UNL 1 -2.963 1.639 -2.256 1.00 0.00 H CONECT 1 2 33 34 35 CONECT 2 3 36 37 CONECT 3 4 5 38 CONECT 4 39 40 41 CONECT 5 6 7 42 CONECT 6 43 CONECT 7 8 23 23 CONECT 8 9 CONECT 9 10 21 21 CONECT 10 11 44 45 CONECT 11 12 46 47 CONECT 12 13 CONECT 13 14 14 15 16 CONECT 15 48 CONECT 16 17 CONECT 17 18 18 19 20 CONECT 19 49 CONECT 20 50 CONECT 21 22 23 CONECT 22 51 52 53 CONECT 23 24 CONECT 24 25 54 55 CONECT 25 26 26 31 CONECT 26 27 56 CONECT 27 28 28 CONECT 28 29 30 CONECT 29 57 58 59 CONECT 30 31 31 CONECT 31 32 CONECT 32 60 61 END