REMARK Name = BDB043818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 0.619 -1.563 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.697 0.845 -0.287 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.999 0.388 -0.308 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.224 -0.370 -0.936 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.266 1.484 0.679 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.869 0.520 0.875 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.562 -0.561 1.969 0.00 0.00 +0.165 C BRANCH 7 8 ATOM 8 O LIG 1 -1.145 -0.791 2.044 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -0.708 0.088 2.075 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.093 -0.171 3.376 0.00 0.00 +0.169 C BRANCH 10 11 ATOM 11 O LIG 1 -4.521 -0.259 3.402 0.00 0.00 -0.387 OA ATOM 12 H LIG 1 -4.823 0.053 4.272 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.522 -1.063 4.499 0.00 0.00 +0.215 C BRANCH 13 14 ATOM 14 N LIG 1 -1.349 -0.427 5.126 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -1.584 0.329 6.083 0.00 0.00 -0.167 NA ATOM 16 N LIG 1 -1.821 1.027 6.952 0.00 0.00 +0.068 NA ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -4.342 0.683 0.440 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.916 -0.266 -0.640 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.838 -1.753 -0.272 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.518 -2.646 -1.309 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.955 -2.221 -1.576 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.028 -0.753 -1.978 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -6.376 0.141 -0.930 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 2.382 0.044 -0.534 0.00 0.00 +0.234 C ATOM 25 N LIG 1 1.551 0.923 -1.192 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.727 1.908 -1.020 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.182 -1.171 -0.479 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 3.635 0.683 0.104 0.00 0.00 +0.163 C BRANCH 28 30 ATOM 29 C LIG 1 4.810 0.098 2.211 0.00 0.00 +0.216 C ATOM 30 N LIG 1 4.150 -0.289 1.068 0.00 0.00 -0.303 N ATOM 31 H LIG 1 3.814 -1.244 0.972 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 5.092 1.268 2.449 0.00 0.00 -0.276 OA BRANCH 29 34 ATOM 33 C LIG 1 5.541 -0.575 4.521 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.179 -1.067 3.124 0.00 0.00 +0.069 C ATOM 35 C LIG 1 6.329 -1.867 2.517 0.00 0.00 +0.017 C ENDBRANCH 29 34 ENDBRANCH 28 30 BRANCH 28 36 ATOM 36 C LIG 1 4.699 1.019 -0.952 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 4.367 2.238 -1.778 0.00 0.00 -0.045 A ATOM 38 C LIG 1 4.453 3.517 -1.212 0.00 0.00 +0.004 A ATOM 39 C LIG 1 4.116 4.644 -1.961 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.693 4.505 -3.281 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.610 3.239 -3.856 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.948 2.109 -3.109 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 43 ATOM 43 C LIG 1 -0.079 -0.731 -2.258 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 0.813 -0.962 -3.431 0.00 0.00 +0.038 A ATOM 45 N LIG 1 1.974 -1.688 -3.335 0.00 0.00 -0.348 N ATOM 46 H LIG 1 2.344 -2.098 -2.484 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 2.554 -1.704 -4.570 0.00 0.00 +0.196 A ATOM 48 N LIG 1 1.835 -1.043 -5.447 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 0.747 -0.580 -4.752 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18