REMARK Name = BDB047248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.421 -0.374 0.388 0.00 0.00 +0.157 A ATOM 2 C LIG 1 1.145 0.164 -0.896 0.00 0.00 +0.046 A ATOM 3 C LIG 1 2.325 0.052 -1.639 0.00 0.00 +0.059 A ATOM 4 C LIG 1 2.366 0.477 -2.984 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.206 0.996 -3.581 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.028 1.114 -2.857 0.00 0.00 +0.131 A ATOM 7 N LIG 1 3.334 -0.421 -0.780 0.00 0.00 -0.291 N ATOM 8 C LIG 1 0.001 0.723 -1.511 0.00 0.00 +0.059 A ATOM 9 C LIG 1 2.740 -0.774 0.433 0.00 0.00 +0.065 A ATOM 10 C LIG 1 3.395 -1.564 1.517 0.00 0.00 +0.068 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 4.728 -0.499 -1.104 0.00 0.00 +0.189 A ATOM 12 C LIG 1 5.859 -0.267 -0.276 0.00 0.00 +0.066 A ATOM 13 C LIG 1 6.925 -0.517 -1.128 0.00 0.00 +0.171 A ATOM 14 C LIG 1 8.267 -0.429 -0.768 0.00 0.00 +0.069 A ATOM 15 C LIG 1 8.525 -0.024 0.545 0.00 0.00 +0.045 A ATOM 16 C LIG 1 7.489 0.284 1.431 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 10.159 0.126 1.075 0.00 0.00 -0.083 Cl ATOM 18 O LIG 1 6.458 -0.850 -2.362 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 6.149 0.172 1.034 0.00 0.00 +0.017 A ATOM 20 N LIG 1 5.074 -0.801 -2.363 0.00 0.00 -0.059 NA ENDBRANCH 7 11 BRANCH 1 21 ATOM 21 O LIG 1 0.609 -0.533 1.460 0.00 0.00 -0.454 OA BRANCH 21 25 ATOM 22 C LIG 1 -3.438 -1.530 1.143 0.00 0.00 -0.005 A ATOM 23 C LIG 1 -3.009 -0.454 1.935 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -1.651 -0.143 2.038 0.00 0.00 +0.092 A ATOM 25 C LIG 1 -0.714 -0.871 1.307 0.00 0.00 +0.132 A ATOM 26 C LIG 1 -1.117 -1.950 0.524 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -2.472 -2.275 0.444 0.00 0.00 +0.011 A BRANCH 22 28 ATOM 28 C LIG 1 -4.895 -1.921 1.036 0.00 0.00 +0.038 C BRANCH 28 30 ATOM 29 C LIG 1 -5.465 -0.395 -0.932 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -5.478 -1.813 -0.378 0.00 0.00 +0.001 C ENDBRANCH 28 30 ENDBRANCH 22 28 BRANCH 23 31 ATOM 31 O LIG 1 -3.932 0.237 2.675 0.00 0.00 -0.478 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.074 1.600 2.261 0.00 0.00 +0.278 C ATOM 33 C LIG 1 -5.538 1.976 2.481 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 -3.219 2.596 3.042 0.00 0.00 +0.346 C ATOM 35 O LIG 1 -2.828 3.676 2.624 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.941 2.216 4.304 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 -2.420 2.948 4.693 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 6 38 ATOM 38 O LIG 1 -1.149 1.623 -3.325 0.00 0.00 -0.406 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.389 1.502 -4.718 0.00 0.00 +0.575 C ATOM 40 F LIG 1 -1.180 0.238 -5.150 0.00 0.00 -0.133 F ATOM 41 F LIG 1 -2.685 1.814 -4.958 0.00 0.00 -0.133 F ATOM 42 F LIG 1 -0.616 2.357 -5.420 0.00 0.00 -0.133 F ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 11