REMARK Name = BDB019241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.286 0.725 0.669 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 1.114 -0.772 0.695 0.00 0.00 +0.134 C ATOM 3 C LIG 1 2.010 -1.477 -0.299 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.825 -2.390 0.377 0.00 0.00 +0.040 A ATOM 5 C LIG 1 3.755 -3.176 -0.268 0.00 0.00 +0.043 A ATOM 6 C LIG 1 3.856 -3.030 -1.652 0.00 0.00 +0.043 A ATOM 7 C LIG 1 3.047 -2.117 -2.352 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 4.998 -3.982 -2.522 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 2.564 -2.356 1.740 0.00 0.00 -0.283 N ATOM 10 H LIG 1 3.043 -2.899 2.443 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 2.115 -1.327 -1.673 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.578 -1.425 2.049 0.00 0.00 +0.243 C ATOM 13 O LIG 1 1.181 -1.161 3.174 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.389 -0.962 0.444 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.010 0.156 1.305 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.336 0.567 0.754 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.516 0.061 1.035 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -4.404 0.735 0.232 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -3.750 1.679 -0.560 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -4.419 2.505 -1.470 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -5.805 2.342 -1.571 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -6.477 1.389 -0.791 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -5.793 0.586 0.130 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -2.440 1.555 -0.190 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -1.295 2.334 -0.604 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.399 2.586 0.603 0.00 0.00 +0.041 C ATOM 27 C LIG 1 0.066 1.290 1.310 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.938 -2.368 0.626 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.061 -3.203 -0.498 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.704 -2.730 -1.704 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.544 -4.507 -0.389 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.678 -5.512 -1.781 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.920 -5.007 0.855 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.810 -4.196 1.983 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.324 -2.889 1.870 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -7.941 1.227 -0.903 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -8.685 1.161 0.058 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -8.352 1.129 -2.185 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -7.628 1.024 -2.831 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 2.555 1.146 1.305 0.00 0.00 +0.087 C BRANCH 40 41 ATOM 41 C LIG 1 2.951 2.594 0.999 0.00 0.00 +0.038 C BRANCH 41 42 ATOM 42 C LIG 1 4.312 2.994 1.560 0.00 0.00 +0.167 C BRANCH 42 44 ATOM 43 C LIG 1 5.485 2.139 -0.876 0.00 0.00 +0.194 C ATOM 44 S LIG 1 5.731 2.145 0.885 0.00 0.00 -0.034 S ATOM 45 O LIG 1 6.888 2.979 1.151 0.00 0.00 -0.175 OA ATOM 46 O LIG 1 5.703 0.770 1.346 0.00 0.00 -0.175 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 7