REMARK Name = BDB046326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.300 0.877 -2.440 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.191 0.661 -3.856 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.011 -0.300 -3.943 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.781 0.696 -2.069 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.129 0.785 -0.565 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.647 0.606 -0.389 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.111 -0.637 -0.775 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -3.459 -1.319 -1.137 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.391 1.470 0.058 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.519 -0.988 -0.737 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -6.251 -0.814 -2.094 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.497 -1.574 -3.206 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -6.326 0.672 -2.493 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -7.677 -1.427 -2.007 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 -8.555 -0.860 -1.008 0.00 0.00 -0.251 N ATOM 16 N LIG 1 -9.349 0.177 -1.308 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -10.062 0.457 -0.227 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -9.737 -0.447 0.757 0.00 0.00 +0.088 A ATOM 19 C LIG 1 -8.781 -1.308 0.259 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -10.398 -0.380 2.112 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -11.930 -0.338 1.951 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -10.043 -1.601 2.985 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -9.937 0.893 2.848 0.00 0.00 +0.017 C ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -1.559 2.053 0.134 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -2.050 3.383 -0.446 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -1.774 2.019 1.653 0.00 0.00 +0.008 C ENDBRANCH 5 24 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 C LIG 1 0.688 -0.092 -1.725 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 0.416 -1.467 -2.196 0.00 0.00 -0.325 NA ATOM 29 H LIG 1 1.160 -2.096 -1.895 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 -0.434 -1.816 -1.755 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.156 0.290 -2.042 0.00 0.00 +0.025 C BRANCH 31 32 ATOM 32 C LIG 1 3.143 0.170 -0.838 0.00 0.00 -0.003 C BRANCH 32 33 ATOM 33 C LIG 1 3.229 -1.274 -0.255 0.00 0.00 -0.014 C ATOM 34 C LIG 1 3.833 -1.326 1.153 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.952 -2.272 -1.164 0.00 0.00 +0.007 C ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 4.500 0.782 -1.290 0.00 0.00 +0.039 C BRANCH 36 41 ATOM 37 C LIG 1 7.690 0.821 0.811 0.00 0.00 +0.162 A ATOM 38 C LIG 1 7.344 1.727 1.832 0.00 0.00 +0.162 A ATOM 39 C LIG 1 6.081 2.325 1.823 0.00 0.00 +0.049 A ATOM 40 C LIG 1 5.163 2.024 0.813 0.00 0.00 +0.007 A ATOM 41 C LIG 1 5.487 1.110 -0.195 0.00 0.00 -0.043 A ATOM 42 C LIG 1 6.762 0.522 -0.194 0.00 0.00 +0.053 A BRANCH 38 43 ATOM 43 O LIG 1 8.306 1.958 2.785 0.00 0.00 -0.491 OA ATOM 44 C LIG 1 8.047 2.971 3.746 0.00 0.00 +0.277 C ENDBRANCH 38 43 BRANCH 37 45 ATOM 45 O LIG 1 8.946 0.272 0.893 0.00 0.00 -0.488 OA BRANCH 45 46 ATOM 46 C LIG 1 9.429 -0.462 -0.229 0.00 0.00 +0.231 C BRANCH 46 47 ATOM 47 C LIG 1 10.891 -0.813 0.018 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 11.062 -1.718 1.236 0.00 0.00 +0.163 C BRANCH 48 50 ATOM 49 C LIG 1 13.246 -1.230 2.022 0.00 0.00 +0.193 C ATOM 50 O LIG 1 12.414 -2.166 1.347 0.00 0.00 -0.383 OA ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 36 41 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 23