REMARK Name = BDB065184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.172 -0.426 2.944 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.162 -1.450 2.640 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.304 -2.089 1.396 0.00 0.00 +0.238 C ATOM 4 O LIG 1 2.400 -2.434 0.948 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 1.274 -2.400 3.754 0.00 0.00 +0.140 C ATOM 6 C LIG 1 2.669 -2.213 4.392 0.00 0.00 +0.134 C ATOM 7 C LIG 1 3.364 -1.166 3.532 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.430 1.122 1.205 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.528 0.692 1.361 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 2.522 0.650 1.903 0.00 0.00 +0.234 C ATOM 11 O LIG 1 3.634 1.171 1.842 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.468 2.379 0.499 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 2.657 2.109 -3.662 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.599 2.377 -2.660 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.218 2.437 -1.315 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.882 2.241 -0.940 0.00 0.00 -0.030 A ATOM 17 C LIG 1 0.943 1.947 -1.933 0.00 0.00 +0.006 A ATOM 18 C LIG 1 1.326 1.889 -3.278 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 5.179 0.561 -5.025 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.151 1.419 -5.677 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.068 2.051 -5.071 0.00 0.00 +0.042 A ATOM 22 S LIG 1 2.166 2.896 -6.272 0.00 0.00 -0.075 S ATOM 23 C LIG 1 3.268 2.368 -7.465 0.00 0.00 +0.156 A ATOM 24 N LIG 1 4.261 1.617 -7.047 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 2.531 -1.710 5.721 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 3.425 -1.683 6.108 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -0.007 -2.261 0.573 0.00 0.00 +0.175 C BRANCH 27 28 ATOM 28 N LIG 1 0.467 -2.239 -0.820 0.00 0.00 -0.300 N ATOM 29 H LIG 1 1.411 -2.586 -0.993 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.141 -1.528 -1.821 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -1.178 -0.888 -1.682 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 0.550 -1.650 -3.142 0.00 0.00 +0.187 C ATOM 33 C LIG 1 0.007 -2.638 -4.151 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -0.083 -1.165 -4.420 0.00 0.00 +0.053 C ATOM 35 F LIG 1 1.944 -1.613 -3.096 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -0.862 -3.543 0.866 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -1.929 -3.790 -0.223 0.00 0.00 +0.025 C ATOM 38 C LIG 1 0.037 -4.803 0.881 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 S LIG 1 -1.684 -3.497 2.546 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 -3.294 -2.665 2.264 0.00 0.00 +0.073 C BRANCH 40 41 ATOM 41 C LIG 1 -3.259 -1.170 1.900 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -2.554 -0.295 2.942 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -2.458 1.169 2.497 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.545 1.591 1.490 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.855 0.859 1.797 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -4.702 -0.662 1.681 0.00 0.00 +0.004 C BRANCH 44 47 ATOM 47 C LIG 1 -3.755 3.122 1.486 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 N LIG 1 -2.540 3.877 1.128 0.00 0.00 -0.308 NA ATOM 49 C LIG 1 -2.686 5.281 1.525 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -2.269 3.806 -0.311 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 27 36 ENDBRANCH 3 27 TORSDOF 14