REMARK Name = BDB018017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.194 1.143 -0.865 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.649 -0.193 -0.425 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.544 -0.272 0.795 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.758 -0.870 0.441 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.771 -1.101 1.347 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.540 -0.714 2.667 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.327 -0.117 3.049 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.766 -0.968 3.850 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.778 -1.164 -0.913 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.550 -1.569 -1.421 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.315 0.106 2.109 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.597 -0.776 -1.538 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.376 -0.881 -2.736 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.347 -1.032 -0.262 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.670 -0.263 -1.130 0.00 0.00 +0.103 C ATOM 16 C LIG 1 2.108 -0.616 -0.770 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.524 -1.744 -1.047 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.857 0.304 -0.035 0.00 0.00 -0.269 N ATOM 19 C LIG 1 2.410 1.678 0.185 0.00 0.00 +0.115 C ATOM 20 C LIG 1 0.908 1.783 0.336 0.00 0.00 +0.039 C ATOM 21 C LIG 1 0.264 1.192 -0.913 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -0.485 -2.530 -0.478 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.776 -3.356 0.620 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.908 -2.800 1.836 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.932 -4.735 0.474 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.299 -5.724 1.836 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.797 -5.321 -0.781 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.508 -4.521 -1.885 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.355 -3.138 -1.736 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 4.256 0.070 0.167 0.00 0.00 +0.072 A ATOM 31 C LIG 1 5.091 -0.403 -0.859 0.00 0.00 +0.145 A ATOM 32 F LIG 1 4.625 -0.545 -2.109 0.00 0.00 -0.204 F ATOM 33 C LIG 1 6.446 -0.639 -0.641 0.00 0.00 +0.055 A ATOM 34 C LIG 1 6.994 -0.386 0.617 0.00 0.00 +0.062 A ATOM 35 C LIG 1 6.181 0.084 1.656 0.00 0.00 +0.017 A ATOM 36 C LIG 1 4.821 0.321 1.426 0.00 0.00 +0.027 A BRANCH 34 37 ATOM 37 C LIG 1 8.436 -0.652 0.822 0.00 0.00 +0.337 C ATOM 38 O LIG 1 9.012 -1.607 0.334 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 9.048 0.293 1.565 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.516 1.090 1.743 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 18 30 BRANCH 1 41 ATOM 41 C LIG 1 -1.910 2.355 -0.526 0.00 0.00 +0.089 C BRANCH 41 44 ATOM 42 C LIG 1 -3.779 4.802 -0.200 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -4.132 3.647 -1.073 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -3.235 2.431 -1.223 0.00 0.00 +0.006 C ATOM 45 C LIG 1 -4.537 2.336 -0.460 0.00 0.00 +0.008 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 6