REMARK Name = BDB027411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.020 -1.315 -0.308 0.00 0.00 +0.073 A ATOM 2 N LIG 1 2.080 -2.217 0.048 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.785 -1.946 -0.259 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.336 -0.800 -0.913 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.324 0.130 -1.280 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.672 -0.137 -0.967 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.960 -2.410 0.845 0.00 0.00 +0.251 A ATOM 8 C LIG 1 6.806 -1.568 -0.246 0.00 0.00 +0.185 A ATOM 9 F LIG 1 7.864 -1.104 -0.926 0.00 0.00 -0.200 F ATOM 10 C LIG 1 5.525 -1.196 -0.645 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.404 -1.668 0.052 0.00 0.00 +0.021 A ATOM 12 C LIG 1 4.675 -2.522 1.130 0.00 0.00 +0.124 A ATOM 13 N LIG 1 5.914 -2.899 1.547 0.00 0.00 -0.218 NA BRANCH 7 15 ATOM 14 C LIG 1 8.303 -3.628 2.325 0.00 0.00 +0.279 C ATOM 15 O LIG 1 8.248 -2.749 1.208 0.00 0.00 -0.478 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.000 -0.557 -1.210 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -1.826 0.034 -0.132 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -2.799 -0.965 0.575 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -3.541 -1.804 -0.488 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -2.571 -2.478 -1.461 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.668 -1.460 -2.150 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -3.808 -0.192 1.452 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -3.869 -0.541 2.767 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -4.737 0.131 3.551 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -4.744 -0.368 5.192 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -5.569 1.141 3.112 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -5.511 1.486 1.768 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.628 0.812 0.926 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -2.028 -1.922 1.426 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -2.720 -2.406 2.007 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -1.520 -1.363 2.115 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 0.983 1.394 -2.038 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 0.302 2.387 -1.227 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.820 3.082 -1.591 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.122 3.869 -0.491 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.282 4.657 -0.580 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.002 4.623 -1.724 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -2.578 3.820 -2.724 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.177 3.711 0.501 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -1.503 3.007 -2.746 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.670 2.825 0.020 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -2.723 5.480 0.450 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.297 6.238 0.105 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.988 5.716 1.109 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8