REMARK Name = BDB043464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.943 -0.338 0.207 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.688 -1.167 -0.778 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.213 -0.830 -0.874 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -3.418 0.589 -0.952 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -2.863 1.275 0.169 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -1.381 0.959 0.482 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.652 1.789 1.024 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.042 -1.119 -2.166 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.509 -2.294 -2.726 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.098 -2.275 -3.984 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.177 -1.082 -4.698 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.926 -1.061 -6.245 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.351 0.090 -4.166 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.963 0.071 -2.910 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -4.148 -1.433 0.169 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -5.521 -1.511 -0.133 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -6.427 -2.037 0.788 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -8.098 -2.125 0.389 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.987 -2.488 2.028 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.634 -2.406 2.349 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.721 -1.881 1.429 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.452 -0.715 0.638 0.00 0.00 +0.096 C BRANCH 22 24 ATOM 23 C LIG 1 1.662 -2.648 1.880 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.503 -2.218 1.002 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.524 -0.262 -0.401 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 N LIG 1 2.723 0.398 0.220 0.00 0.00 -0.203 N BRANCH 26 27 ATOM 27 C LIG 1 3.825 -0.445 0.617 0.00 0.00 +0.086 A ATOM 28 C LIG 1 4.311 -0.364 1.926 0.00 0.00 +0.146 A ATOM 29 F LIG 1 3.697 0.419 2.827 0.00 0.00 -0.203 F ATOM 30 C LIG 1 5.415 -1.111 2.328 0.00 0.00 +0.040 A ATOM 31 C LIG 1 6.062 -1.934 1.407 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.607 -1.998 0.088 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.497 -1.248 -0.312 0.00 0.00 +0.027 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 S LIG 1 3.277 1.828 -0.568 0.00 0.00 +0.048 S ATOM 35 O LIG 1 4.582 2.187 -0.048 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 3.090 1.629 -1.993 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 2.104 3.072 0.006 0.00 0.00 +0.145 C ATOM 38 C LIG 1 2.424 4.419 -0.639 0.00 0.00 +0.033 C ATOM 39 C LIG 1 2.115 3.193 1.525 0.00 0.00 +0.033 C ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 40 ATOM 40 C LIG 1 -3.025 2.772 -0.096 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 -3.045 3.550 1.187 0.00 0.00 +0.308 C ATOM 42 O LIG 1 -3.337 3.140 2.296 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.741 4.849 0.994 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -2.774 5.239 1.893 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12