REMARK Name = BDB038656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.872 0.073 0.348 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.322 0.784 0.247 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.570 1.973 0.325 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.377 -0.209 0.002 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.735 0.001 -0.162 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.547 -1.116 -0.398 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.962 -2.405 -0.450 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.579 -2.604 -0.271 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.798 -1.474 -0.050 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.678 -1.355 0.165 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.436 2.564 0.777 0.00 0.00 +0.217 A ATOM 12 N LIG 1 -2.226 1.999 0.618 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -2.139 0.659 0.551 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -3.279 -0.133 0.654 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.549 0.455 0.778 0.00 0.00 -0.009 A ATOM 16 C LIG 1 -4.613 1.846 0.853 0.00 0.00 +0.075 A BRANCH 15 17 ATOM 17 C LIG 1 -5.777 -0.369 0.801 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -6.082 -1.317 -0.209 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -7.244 -2.101 -0.116 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -8.118 -1.935 0.955 0.00 0.00 +0.042 A ATOM 21 CL LIG 1 -9.545 -2.889 1.051 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -7.844 -0.999 1.946 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.682 -0.227 1.871 0.00 0.00 +0.010 A BRANCH 18 24 ATOM 24 C LIG 1 -5.208 -1.532 -1.359 0.00 0.00 +0.164 A ATOM 25 N LIG 1 -5.058 -0.690 -2.433 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -5.759 0.537 -2.700 0.00 0.00 +0.152 C ATOM 27 C LIG 1 -4.094 -1.241 -3.220 0.00 0.00 +0.225 A ATOM 28 N LIG 1 -3.677 -2.363 -2.682 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -4.388 -2.555 -1.521 0.00 0.00 -0.129 NA ENDBRANCH 18 24 ENDBRANCH 15 17 BRANCH 11 30 ATOM 30 O LIG 1 -3.549 3.939 0.842 0.00 0.00 -0.477 OA BRANCH 30 32 ATOM 31 C LIG 1 -2.536 6.096 0.894 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -2.282 4.603 0.792 0.00 0.00 +0.227 C ENDBRANCH 30 32 ENDBRANCH 11 30 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 0.971 -3.979 -0.344 0.00 0.00 +0.418 C ATOM 34 F LIG 1 1.881 -4.985 -0.234 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.055 -4.196 0.641 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.317 -4.189 -1.517 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.040 -0.955 -0.580 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 5.752 -1.516 0.565 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 5.502 -0.965 1.392 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 7.212 -1.454 0.409 0.00 0.00 +0.116 C BRANCH 40 41 ATOM 41 C LIG 1 7.794 -0.076 0.775 0.00 0.00 +0.078 C ATOM 42 C LIG 1 7.848 0.976 -0.374 0.00 0.00 +0.036 C ATOM 43 C LIG 1 9.252 1.363 0.123 0.00 0.00 +0.006 C ATOM 44 C LIG 1 9.350 -0.034 0.760 0.00 0.00 +0.036 C BRANCH 41 45 ATOM 45 O LIG 1 7.184 0.405 2.002 0.00 0.00 -0.387 OA ATOM 46 H LIG 1 7.456 -0.234 2.684 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 11