REMARK Name = BDB050843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.610 1.190 1.848 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -4.345 0.578 1.249 0.00 0.00 +0.070 C ATOM 3 N LIG 1 -3.171 1.312 1.732 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -3.167 1.608 2.701 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -1.928 1.393 1.150 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -1.011 1.880 1.816 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -1.751 0.911 -0.309 0.00 0.00 +0.195 C ATOM 8 N LIG 1 -0.402 0.390 -0.606 0.00 0.00 -0.281 N ATOM 9 C LIG 1 -0.334 -0.841 -1.256 0.00 0.00 +0.217 C ATOM 10 O LIG 1 0.101 -0.971 -2.398 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -0.768 -2.024 -0.401 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -2.091 -2.645 -0.836 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -2.559 -3.709 0.162 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -4.051 -4.032 0.031 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -4.967 -3.306 1.033 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -5.172 -1.806 0.791 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -4.209 -0.921 1.591 0.00 0.00 +0.022 C ENDROOT BRANCH 7 18 ATOM 18 C LIG 1 -2.167 1.928 -1.362 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -2.047 3.364 -1.333 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -2.530 3.848 -2.551 0.00 0.00 +0.049 A ATOM 21 C LIG 1 -2.571 5.212 -2.872 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -2.095 6.114 -1.921 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -1.599 5.676 -0.700 0.00 0.00 +0.021 A ATOM 24 CL LIG 1 -2.127 7.799 -2.271 0.00 0.00 -0.083 Cl ATOM 25 N LIG 1 -2.928 2.766 -3.292 0.00 0.00 -0.349 N ATOM 26 H LIG 1 -3.362 2.826 -4.204 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 -1.569 4.308 -0.397 0.00 0.00 +0.012 A ATOM 28 CA LIG 1 -2.737 1.602 -2.592 0.00 0.00 +0.131 A BRANCH 28 29 ATOM 29 C LIG 1 -3.155 0.319 -3.091 0.00 0.00 +0.354 C ATOM 30 O LIG 1 -4.016 -0.382 -2.585 0.00 0.00 -0.243 OA BRANCH 29 31 ATOM 31 OXT LIG 1 -2.496 -0.002 -4.225 0.00 0.00 -0.476 OA ATOM 32 HXT LIG 1 -1.643 0.474 -4.303 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 7 18 BRANCH 8 33 ATOM 33 C LIG 1 0.664 1.348 -0.888 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 2.006 0.848 -0.399 0.00 0.00 -0.030 A ATOM 35 C LIG 1 2.317 0.884 0.966 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.546 0.404 1.423 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.483 -0.120 0.530 0.00 0.00 +0.121 A ATOM 38 C LIG 1 4.176 -0.170 -0.830 0.00 0.00 +0.046 A ATOM 39 C LIG 1 2.944 0.309 -1.290 0.00 0.00 +0.009 A BRANCH 37 40 ATOM 40 O LIG 1 5.643 -0.551 1.112 0.00 0.00 -0.487 OA BRANCH 40 41 ATOM 41 C LIG 1 6.657 -1.052 0.247 0.00 0.00 +0.264 C BRANCH 41 42 ATOM 42 C LIG 1 7.840 -1.451 1.099 0.00 0.00 -0.009 A ATOM 43 C LIG 1 7.715 -2.494 2.031 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.799 -2.873 2.831 0.00 0.00 +0.060 A ATOM 45 CL LIG 1 8.561 -4.168 3.949 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 10.020 -2.206 2.704 0.00 0.00 +0.059 A ATOM 47 CL LIG 1 11.403 -2.617 3.654 0.00 0.00 -0.082 Cl ATOM 48 C LIG 1 10.152 -1.164 1.781 0.00 0.00 +0.022 A ATOM 49 C LIG 1 9.068 -0.788 0.983 0.00 0.00 +0.008 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 8