REMARK Name = BDB058772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 0.581 1.383 0.00 0.00 +0.060 A ATOM 2 C LIG 1 1.173 0.821 1.255 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.020 -0.230 0.786 0.00 0.00 +0.005 A ATOM 4 C LIG 1 3.409 0.045 0.708 0.00 0.00 +0.010 A ATOM 5 C LIG 1 3.958 1.283 1.042 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.130 2.299 1.475 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.445 -1.495 0.436 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.070 -1.695 0.637 0.00 0.00 +0.025 A ATOM 9 C LIG 1 1.761 2.067 1.581 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.749 -0.678 1.105 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 2.127 -2.604 -0.105 0.00 0.00 -0.316 N ATOM 12 C LIG 1 2.902 -2.400 -1.382 0.00 0.00 +0.182 C ATOM 13 C LIG 1 4.242 -3.107 -1.143 0.00 0.00 +0.035 C ATOM 14 C LIG 1 3.943 -4.099 -0.027 0.00 0.00 +0.021 C ATOM 15 C LIG 1 2.964 -3.339 0.860 0.00 0.00 +0.106 C BRANCH 12 16 ATOM 16 C LIG 1 2.155 -3.080 -2.542 0.00 0.00 +0.325 C ATOM 17 O LIG 1 2.521 -3.086 -3.707 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 1.035 -3.720 -2.112 0.00 0.00 -0.479 OA ATOM 19 H LIG 1 0.998 -3.543 -1.140 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 N LIG 1 -1.178 1.558 1.826 0.00 0.00 -0.192 N BRANCH 20 21 ATOM 21 S LIG 1 -1.773 2.691 0.723 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -2.869 3.366 1.401 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -0.675 3.492 0.235 0.00 0.00 -0.150 OA BRANCH 21 29 ATOM 24 C LIG 1 -4.162 -0.756 -3.750 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -3.587 0.106 -2.665 0.00 0.00 -0.050 A ATOM 26 C LIG 1 -2.352 0.730 -2.841 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -1.772 1.524 -1.832 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -0.445 2.158 -2.157 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -2.460 1.678 -0.602 0.00 0.00 +0.115 A ATOM 30 C LIG 1 -3.708 1.029 -0.404 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -4.523 1.125 0.859 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -4.250 0.255 -1.447 0.00 0.00 +0.008 A ENDBRANCH 21 29 ENDBRANCH 20 21 BRANCH 20 33 ATOM 33 C LIG 1 -1.295 1.830 3.271 0.00 0.00 +0.251 C BRANCH 33 34 ATOM 34 C LIG 1 -0.837 3.175 3.784 0.00 0.00 +0.324 C ATOM 35 O LIG 1 0.191 3.329 4.433 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.659 4.212 3.512 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -2.409 4.009 2.902 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 20 33 ENDBRANCH 1 20 TORSDOF 9