REMARK Name = BDB023427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.393 2.126 -1.046 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.610 2.496 -0.047 0.00 0.00 +0.401 C ATOM 3 N LIG 1 -2.329 2.909 -0.247 0.00 0.00 -0.270 N ATOM 4 H LIG 1 -1.972 3.546 0.455 0.00 0.00 +0.153 HD ATOM 5 O LIG 1 -4.115 1.524 -0.592 0.00 0.00 -0.226 OA BRANCH 2 6 ATOM 6 O LIG 1 -4.204 3.291 0.870 0.00 0.00 -0.451 OA BRANCH 6 8 ATOM 7 C LIG 1 -6.083 3.901 2.214 0.00 0.00 +0.048 C ATOM 8 C LIG 1 -5.554 2.926 1.181 0.00 0.00 +0.230 C ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 -0.877 0.988 -0.129 0.00 0.00 +0.238 C ATOM 10 N LIG 1 -1.754 -0.085 -0.082 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.666 0.067 -0.514 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 0.153 1.104 0.529 0.00 0.00 -0.273 OA BRANCH 10 13 ATOM 13 C LIG 1 -1.584 -1.306 0.599 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -0.401 -1.690 1.233 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.328 -2.925 1.881 0.00 0.00 +0.020 A ATOM 16 BR LIG 1 1.271 -3.435 2.756 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 -1.420 -3.790 1.898 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -2.599 -3.417 1.258 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -2.679 -2.181 0.612 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 20 ATOM 20 C LIG 1 -0.261 3.027 -1.568 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 0.363 2.547 -2.888 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 0.959 1.139 -2.887 0.00 0.00 +0.009 C BRANCH 22 23 ATOM 23 C LIG 1 2.207 0.998 -2.014 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 2.599 -0.463 -1.847 0.00 0.00 +0.217 C ATOM 25 N LIG 1 3.334 -0.674 -0.700 0.00 0.00 -0.284 N ATOM 26 H LIG 1 3.486 0.106 -0.065 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 2.308 -1.306 -2.690 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 3.845 -1.888 -0.198 0.00 0.00 +0.054 A ATOM 29 C LIG 1 4.553 -1.802 1.020 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.136 -2.951 1.563 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.951 -4.189 0.947 0.00 0.00 +0.002 A ATOM 32 C LIG 1 4.215 -4.277 -0.233 0.00 0.00 +0.002 A ATOM 33 C LIG 1 3.668 -3.128 -0.810 0.00 0.00 +0.025 A BRANCH 29 34 ATOM 34 N LIG 1 4.870 -0.524 1.558 0.00 0.00 -0.357 N ATOM 35 H LIG 1 5.088 -0.595 2.550 0.00 0.00 +0.142 HD ATOM 36 H LIG 1 5.688 -0.157 1.069 0.00 0.00 +0.142 HD ENDBRANCH 29 34 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12