REMARK Name = BDB001464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.802 -0.994 -0.622 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -0.725 0.470 -0.705 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.754 0.790 -0.978 0.00 0.00 +0.245 C ATOM 4 O LIG 1 1.093 1.189 -2.099 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.682 0.624 0.055 0.00 0.00 -0.269 N ATOM 6 C LIG 1 1.368 0.059 1.332 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.447 -0.987 1.523 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.190 -1.489 2.816 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.825 -0.943 3.924 0.00 0.00 +0.014 A ATOM 10 C LIG 1 1.732 0.095 3.759 0.00 0.00 +0.016 A ATOM 11 I LIG 1 0.418 -1.676 5.822 0.00 0.00 -0.044 I ATOM 12 C LIG 1 2.001 0.585 2.476 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.243 -1.709 0.427 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -0.321 -2.933 0.518 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.396 1.270 0.410 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.034 2.605 0.645 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -1.662 3.354 1.645 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -2.678 2.798 2.425 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -3.074 1.486 2.176 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -2.448 0.737 1.172 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 O LIG 1 -3.193 3.641 3.365 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.175 3.125 4.247 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -4.515 4.093 5.127 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -5.288 2.756 3.579 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -3.697 2.073 4.947 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 1 27 ATOM 26 C LIG 1 -0.724 -1.487 -3.081 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -1.419 -1.743 -1.737 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 -2.933 -1.567 -1.742 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -3.706 -2.367 -0.879 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -5.095 -2.228 -0.820 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -5.727 -1.284 -1.624 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -7.436 -1.106 -1.552 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -4.982 -0.480 -2.483 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.592 -0.620 -2.541 0.00 0.00 +0.007 A ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 5 35 ATOM 35 C LIG 1 3.087 0.920 -0.265 0.00 0.00 +0.114 C BRANCH 35 36 ATOM 36 C LIG 1 3.787 -0.305 -0.865 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 5.231 0.011 -1.251 0.00 0.00 +0.013 C BRANCH 37 38 ATOM 38 C LIG 1 5.923 -1.206 -1.856 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 7.356 -0.908 -2.192 0.00 0.00 +0.305 C ATOM 40 O LIG 1 8.338 -1.391 -1.655 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 7.485 -0.023 -3.198 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 8.454 0.059 -3.323 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11