REMARK Name = BDB064333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.104 0.914 -1.147 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.456 -0.486 -0.574 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -1.995 -0.412 -0.331 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.464 -1.402 0.697 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.121 -2.453 0.051 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -3.549 -3.567 0.750 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -3.369 -3.594 2.135 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -2.746 -2.520 2.787 0.00 0.00 +0.041 A ATOM 9 CL LIG 1 -2.531 -2.576 4.494 0.00 0.00 -0.084 Cl ATOM 10 N LIG 1 -3.203 -2.299 -1.359 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -2.503 -2.908 -1.784 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.282 -1.414 2.072 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -2.875 -0.864 -1.529 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -2.144 1.080 0.049 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.308 1.762 -0.955 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -1.811 1.869 -1.835 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.112 -1.681 -1.345 0.00 0.00 -0.022 A ATOM 18 C LIG 1 0.707 -2.792 -0.693 0.00 0.00 +0.063 A ATOM 19 CL LIG 1 0.851 -2.836 1.038 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 1.218 -3.869 -1.444 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 1.972 -5.248 -0.716 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 1.146 -3.857 -2.837 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.574 -2.773 -3.491 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.068 -1.701 -2.755 0.00 0.00 +0.005 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.276 0.774 -0.657 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.214 -0.033 -1.271 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.127 1.508 -0.405 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.061 2.496 0.318 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.525 -0.036 -0.453 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.565 0.940 -0.108 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.917 1.987 0.744 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.218 2.074 1.249 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.173 1.113 0.903 0.00 0.00 +0.062 A ATOM 34 C LIG 1 5.825 0.057 0.050 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 4.940 -2.147 -1.486 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.075 -1.032 -1.293 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.565 1.170 1.413 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.448 0.375 1.149 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.784 2.217 2.225 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.725 2.128 2.484 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -3.581 1.637 0.097 0.00 0.00 +0.025 C BRANCH 41 42 ATOM 42 C LIG 1 -3.798 2.977 0.860 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.486 2.813 2.359 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.947 4.122 0.291 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.286 3.364 0.719 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8