REMARK Name = BDB044183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.844 -1.839 -0.276 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.240 -1.200 -0.051 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.055 -1.611 0.500 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.941 -1.724 1.508 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.402 -1.091 -1.268 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.362 -0.910 0.961 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 6.827 -1.044 0.804 0.00 0.00 +0.401 C ATOM 8 N LIG 1 5.620 -0.820 0.232 0.00 0.00 -0.270 N ATOM 9 H LIG 1 5.581 -0.709 -0.776 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 7.012 -1.252 1.992 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 7.787 -1.005 -0.150 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 9.415 -2.727 0.375 0.00 0.00 +0.048 C ATOM 13 C LIG 1 9.128 -1.236 0.308 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 4.063 0.326 1.833 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 3.711 1.596 1.085 0.00 0.00 -0.045 A ATOM 16 C LIG 1 2.419 2.130 1.171 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.091 3.309 0.501 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.043 3.962 -0.274 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.330 3.445 -0.364 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.665 2.274 0.318 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.208 -0.785 0.127 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.154 -0.525 -0.849 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -0.964 -0.856 -1.790 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.203 -0.207 1.211 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.137 0.566 -0.751 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -3.177 0.351 0.371 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -4.156 -0.838 0.236 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -4.970 -0.804 -1.066 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -6.015 -1.920 -1.093 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.384 -3.292 -0.871 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.548 -3.329 0.405 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.504 -2.212 0.422 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -1.418 1.943 -0.643 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -0.460 2.062 -1.721 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 0.334 1.570 -1.430 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -2.328 3.195 -0.709 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 O LIG 1 -1.467 4.346 -0.702 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -0.772 4.144 -1.363 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -3.219 3.261 -1.961 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -3.998 4.583 -2.121 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -4.967 4.832 -0.965 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -4.766 4.576 -3.447 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 0.321 -3.272 -0.138 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 0.010 -3.706 1.258 0.00 0.00 +0.061 A ATOM 45 N LIG 1 0.709 -3.215 2.342 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 0.192 -3.806 3.394 0.00 0.00 +0.196 A ATOM 47 N LIG 1 -0.797 -4.678 3.039 0.00 0.00 -0.351 N ATOM 48 H LIG 1 -1.332 -5.255 3.673 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -0.919 -4.633 1.677 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19