REMARK Name = BDB034794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.107 -0.875 2.172 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.752 -0.407 2.801 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.716 -1.252 0.954 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.117 -1.167 0.849 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.716 -1.576 -0.326 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -4.067 -1.590 -0.708 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -4.165 -2.110 -2.019 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -2.849 -2.418 -2.421 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -2.470 -2.965 -3.690 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -5.188 -2.269 -2.669 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -1.968 -2.088 -1.385 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -0.600 -2.215 -1.311 0.00 0.00 +0.030 A ATOM 13 C LIG 1 0.019 -1.801 -0.124 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -5.189 -1.136 0.074 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -5.776 0.207 -0.386 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -5.091 1.482 0.146 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -5.182 1.598 1.670 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -5.743 2.712 -0.501 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -3.715 1.474 -0.217 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -3.333 2.346 -0.019 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 21 C LIG 1 3.319 0.227 1.647 0.00 0.00 +0.220 A ATOM 22 N LIG 1 2.063 -0.186 1.398 0.00 0.00 -0.198 NA ATOM 23 C LIG 1 1.217 -0.424 2.423 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.631 -0.266 3.738 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 0.608 -0.535 5.093 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 2.930 0.139 3.914 0.00 0.00 +0.137 A ATOM 27 N LIG 1 3.779 0.384 2.899 0.00 0.00 -0.221 NA BRANCH 21 31 ATOM 28 C LIG 1 6.481 2.448 -0.214 0.00 0.00 +0.009 C ATOM 29 C LIG 1 6.467 0.917 -0.245 0.00 0.00 +0.006 C ATOM 30 C LIG 1 5.587 0.343 0.875 0.00 0.00 +0.111 C ATOM 31 N LIG 1 4.167 0.523 0.575 0.00 0.00 -0.297 N ATOM 32 C LIG 1 3.689 0.017 -0.721 0.00 0.00 +0.139 C ATOM 33 C LIG 1 4.559 0.503 -1.897 0.00 0.00 +0.132 C ATOM 34 C LIG 1 6.052 0.350 -1.610 0.00 0.00 +0.037 C BRANCH 33 35 ATOM 35 O LIG 1 4.246 1.857 -2.229 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 4.860 2.146 -2.924 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 21 31 ENDBRANCH 1 23 TORSDOF 8