REMARK Name = BDB038903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.451 -0.871 -0.240 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.439 0.096 -0.013 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -3.336 1.409 0.391 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -2.465 1.877 0.599 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -4.573 2.001 0.484 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -5.516 1.030 0.148 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -6.881 1.378 0.171 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -7.236 2.679 0.525 0.00 0.00 +0.124 A ATOM 9 F LIG 1 -8.532 3.018 0.548 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -6.281 3.632 0.856 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.921 3.310 0.843 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -4.802 -0.173 -0.153 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.199 -1.463 -0.532 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -4.178 -2.380 -0.724 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -2.846 -2.125 -0.584 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 1.769 -0.206 0.127 0.00 0.00 +0.051 A ATOM 17 C LIG 1 1.159 -1.264 0.799 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -0.216 -1.480 0.669 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -1.015 -0.626 -0.110 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.386 0.447 -0.764 0.00 0.00 +0.012 A ATOM 21 C LIG 1 0.990 0.667 -0.633 0.00 0.00 +0.025 A BRANCH 16 23 ATOM 22 C LIG 1 3.461 1.024 1.403 0.00 0.00 +0.157 C ATOM 23 N LIG 1 3.175 0.011 0.358 0.00 0.00 -0.206 N BRANCH 23 24 ATOM 24 S LIG 1 4.113 0.161 -1.074 0.00 0.00 +0.074 S ATOM 25 O LIG 1 3.762 -0.901 -1.992 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 4.080 1.552 -1.484 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 5.754 -0.198 -0.485 0.00 0.00 +0.109 A ATOM 28 C LIG 1 6.737 0.797 -0.486 0.00 0.00 +0.030 A ATOM 29 C LIG 1 8.019 0.493 -0.024 0.00 0.00 +0.017 A ATOM 30 C LIG 1 8.306 -0.797 0.427 0.00 0.00 +0.018 A ATOM 31 BR LIG 1 10.043 -1.203 1.054 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 7.327 -1.792 0.417 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.043 -1.494 -0.044 0.00 0.00 +0.030 A ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 14 34 ATOM 34 C LIG 1 -4.505 -3.781 -1.120 0.00 0.00 +0.355 C ATOM 35 O LIG 1 -5.630 -4.223 -1.270 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 OXT LIG 1 -3.368 -4.500 -1.290 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 -2.595 -3.909 -1.121 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 14 34 TORSDOF 6