REMARK Name = BDB006234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.469 -0.625 0.157 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.222 -1.261 0.335 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.621 -0.249 0.752 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.984 0.067 1.241 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.919 1.543 1.442 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.616 2.055 1.217 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.162 3.168 1.428 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.138 0.913 0.739 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.365 0.740 0.270 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.997 2.282 2.022 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.259 3.644 1.742 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.531 4.472 0.714 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.302 4.309 2.426 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.123 3.640 3.327 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.906 2.293 3.557 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.918 1.444 4.661 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.861 1.622 2.917 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.031 -0.389 0.234 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -3.140 0.033 -1.115 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.164 0.960 -1.790 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.192 -0.465 -1.912 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -5.136 -1.347 -1.394 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -6.418 -1.914 -2.391 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -5.050 -1.762 -0.077 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.011 -1.288 0.725 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.273 -2.279 0.534 0.00 0.00 +0.145 A ATOM 27 C LIG 1 2.745 -1.171 -0.148 0.00 0.00 +0.107 A ATOM 28 C LIG 1 3.506 -0.511 -1.131 0.00 0.00 +0.036 A ATOM 29 C LIG 1 4.775 -0.980 -1.495 0.00 0.00 -0.028 A ATOM 30 C LIG 1 5.271 -2.123 -0.857 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.533 -2.758 0.151 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 3.110 -3.869 2.316 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.559 -2.774 1.593 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 5.566 -0.297 -2.582 0.00 0.00 +0.139 C BRANCH 34 35 ATOM 35 N LIG 1 5.650 1.127 -2.357 0.00 0.00 -0.311 N ATOM 36 H LIG 1 5.699 1.463 -1.402 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.777 2.016 -3.399 0.00 0.00 +0.210 C ATOM 38 O LIG 1 5.754 1.695 -4.583 0.00 0.00 -0.276 OA ATOM 39 C LIG 1 5.901 3.448 -2.955 0.00 0.00 +0.109 C ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 40 ATOM 40 C LIG 1 -0.028 -2.720 0.047 0.00 0.00 +0.032 C ATOM 41 C LIG 1 -0.839 -2.911 -1.236 0.00 0.00 +0.014 C ATOM 42 C LIG 1 -0.699 -3.423 1.226 0.00 0.00 +0.014 C ENDBRANCH 2 40 TORSDOF 7