REMARK Name = BDB020455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.939 0.082 0.531 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -1.559 -1.301 0.104 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.986 -2.342 1.115 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.817 -3.280 0.498 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.353 -4.356 1.173 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.032 -4.480 2.525 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.203 -3.543 3.167 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.670 -5.801 3.427 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.013 -2.950 -0.835 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.585 -3.462 -1.490 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.674 -2.459 2.460 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.333 -1.786 -1.179 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.374 -1.251 -2.276 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.031 -1.229 -0.139 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.097 0.155 -0.797 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.484 0.713 -0.775 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.534 0.234 -1.408 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.572 1.081 -1.103 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.146 2.113 -0.271 0.00 0.00 +0.069 A ATOM 20 C LIG 1 3.999 3.123 0.185 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.334 3.055 -0.232 0.00 0.00 +0.017 A ATOM 22 C LIG 1 5.790 2.024 -1.067 0.00 0.00 +0.061 A ATOM 23 C LIG 1 4.911 1.025 -1.513 0.00 0.00 +0.044 A ATOM 24 N LIG 1 1.815 1.851 -0.080 0.00 0.00 -0.327 N ATOM 25 C LIG 1 0.870 2.621 0.701 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.278 1.741 1.176 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.929 1.010 -0.014 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.584 -2.419 -0.858 0.00 0.00 -0.004 A ATOM 29 C LIG 1 1.089 -3.488 -0.100 0.00 0.00 +0.145 A ATOM 30 F LIG 1 1.030 -3.423 1.240 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.647 -4.614 -0.707 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 2.246 -5.918 0.245 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 1.717 -4.693 -2.095 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.228 -3.642 -2.868 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.667 -2.516 -2.256 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.219 2.028 -1.461 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.048 2.854 -1.124 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.548 0.998 -2.259 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.503 1.126 -2.431 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -3.342 0.457 0.286 0.00 0.00 +0.116 C BRANCH 40 41 ATOM 41 C LIG 1 -3.773 1.781 0.941 0.00 0.00 +0.209 C BRANCH 41 42 ATOM 42 O LIG 1 -3.455 2.869 0.081 0.00 0.00 -0.237 OA BRANCH 42 44 ATOM 43 C LIG 1 -3.850 5.250 -0.753 0.00 0.00 +0.228 C ATOM 44 S LIG 1 -3.415 4.363 0.723 0.00 0.00 +0.079 S ATOM 45 O LIG 1 -2.041 4.670 1.060 0.00 0.00 -0.147 OA ATOM 46 O LIG 1 -4.492 4.495 1.680 0.00 0.00 -0.147 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 7