REMARK Name = BDB019292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.858 0.609 1.188 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.954 0.185 0.202 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.640 0.671 0.244 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.588 0.393 -0.596 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.575 1.099 -0.139 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.813 1.199 -0.702 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.306 -0.128 -1.336 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.452 -0.608 -0.407 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -1.998 -1.735 0.519 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -2.797 -2.863 0.307 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -2.627 -4.049 0.993 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -1.592 -4.101 1.924 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -0.760 -2.993 2.142 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -1.321 -5.551 2.811 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.744 -2.613 -0.668 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.453 -3.255 -0.989 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -0.957 -1.801 1.433 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.935 0.605 0.271 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.654 -1.314 -1.157 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.424 -0.855 -1.985 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.878 1.608 0.353 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.334 1.899 1.769 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.005 2.623 1.716 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.947 1.819 0.969 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.263 1.565 1.243 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.144 2.016 2.228 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.453 1.520 2.177 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.647 0.015 -2.816 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.440 1.060 -3.319 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.901 2.002 -2.482 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.750 1.142 -4.678 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -3.711 2.438 -5.282 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.272 0.177 -5.562 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.484 -0.869 -5.084 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.174 -0.950 -3.724 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 7.136 0.803 1.768 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 6.271 0.138 1.208 0.00 0.00 +0.244 C ATOM 38 N LIG 1 6.533 -1.073 0.601 0.00 0.00 -0.309 N ATOM 39 H LIG 1 5.764 -1.678 0.347 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 7.857 -1.677 0.672 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 8.862 -0.990 -0.252 0.00 0.00 +0.174 C BRANCH 41 42 ATOM 42 O LIG 1 8.412 -1.071 -1.605 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 7.564 -0.591 -1.623 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 37 BRANCH 18 44 ATOM 44 C LIG 1 -3.924 0.476 1.323 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -4.791 1.703 1.352 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -5.756 1.981 0.225 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -6.279 1.585 1.577 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 18 44 TORSDOF 7