REMARK Name = BDB045060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.859 1.385 -0.248 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.597 0.912 -0.517 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.198 0.054 -1.477 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -2.866 -0.331 -2.145 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -0.853 -0.256 -1.676 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -0.515 -1.155 -2.846 0.00 0.00 +0.132 C ATOM 7 N LIG 1 0.769 -1.833 -2.686 0.00 0.00 -0.304 NA ATOM 8 H LIG 1 0.984 -2.354 -3.535 0.00 0.00 +0.123 HD ATOM 9 C LIG 1 1.839 -0.869 -2.418 0.00 0.00 +0.161 C ATOM 10 C LIG 1 1.534 -0.033 -1.181 0.00 0.00 +0.175 C ATOM 11 O LIG 1 2.442 0.477 -0.522 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 0.105 0.235 -0.851 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -0.198 1.113 0.360 0.00 0.00 +0.123 C ATOM 14 C LIG 1 -1.671 1.468 0.394 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.394 2.311 1.213 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -3.711 2.245 0.824 0.00 0.00 -0.354 N ATOM 17 H LIG 1 -4.477 2.746 1.255 0.00 0.00 +0.166 HD ENDROOT BRANCH 13 18 ATOM 18 C LIG 1 0.226 0.490 1.660 0.00 0.00 +0.118 A ATOM 19 O LIG 1 1.405 0.935 2.181 0.00 0.00 -0.452 OA ATOM 20 C LIG 1 1.666 0.207 3.305 0.00 0.00 +0.169 A ATOM 21 C LIG 1 0.625 -0.668 3.535 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -0.296 -0.497 2.473 0.00 0.00 +0.047 A BRANCH 20 23 ATOM 23 S LIG 1 3.141 0.417 4.203 0.00 0.00 -0.014 S BRANCH 23 24 ATOM 24 C LIG 1 4.195 -0.428 3.118 0.00 0.00 +0.175 A ATOM 25 N LIG 1 4.162 -0.241 1.762 0.00 0.00 -0.332 N ATOM 26 H LIG 1 3.503 0.338 1.250 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 5.125 -1.051 1.208 0.00 0.00 +0.070 A ATOM 28 C LIG 1 5.713 -1.690 2.298 0.00 0.00 +0.125 A ATOM 29 C LIG 1 6.749 -2.609 2.051 0.00 0.00 +0.151 A ATOM 30 C LIG 1 7.155 -2.857 0.737 0.00 0.00 +0.040 A ATOM 31 C LIG 1 6.542 -2.199 -0.331 0.00 0.00 +0.005 A ATOM 32 F LIG 1 7.356 -3.257 3.055 0.00 0.00 -0.203 F ATOM 33 C LIG 1 5.511 -1.275 -0.117 0.00 0.00 +0.028 A ATOM 34 N LIG 1 5.128 -1.280 3.477 0.00 0.00 -0.219 NA ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 13 18 BRANCH 1 35 ATOM 35 C LIG 1 -5.102 1.086 -0.910 0.00 0.00 +0.357 C ATOM 36 O LIG 1 -5.225 0.363 -1.890 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.121 1.738 -0.280 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -7.719 2.543 -1.907 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -7.429 1.518 -0.827 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 6