REMARK Name = BDB010582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 -1.060 0.336 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.464 -0.206 -0.324 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.947 1.075 -0.165 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.026 0.912 0.695 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.776 1.916 1.177 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.367 3.116 0.746 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.356 3.385 -0.100 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -0.628 2.358 -0.598 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.257 -0.397 0.980 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.491 -2.712 -1.812 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -2.229 -3.196 -0.386 0.00 0.00 +0.091 C ATOM 12 N LIG 1 -1.161 -2.412 0.293 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -0.888 -3.001 1.638 0.00 0.00 +0.204 C ATOM 14 C LIG 1 -2.129 -3.311 2.497 0.00 0.00 +0.233 C ATOM 15 O LIG 1 -2.030 -3.365 3.726 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -3.307 -3.655 1.829 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -4.494 -3.893 2.628 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -3.520 -3.218 0.451 0.00 0.00 +0.129 C ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -3.136 4.267 1.267 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -4.154 4.047 2.116 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -4.477 3.158 2.463 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -4.669 5.243 2.426 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -5.612 5.447 3.174 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -3.956 6.209 1.759 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -2.951 5.521 1.004 0.00 0.00 -0.051 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 0.401 2.717 -1.563 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.294 2.340 -2.912 0.00 0.00 +0.030 A ATOM 28 C LIG 1 1.281 2.705 -3.829 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 1.144 2.203 -5.469 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 2.375 3.467 -3.428 0.00 0.00 +0.020 A ATOM 31 C LIG 1 2.480 3.875 -2.100 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.498 3.506 -1.177 0.00 0.00 +0.010 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.725 -0.644 -1.035 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.908 -1.048 -0.130 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.550 0.150 0.599 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.773 0.688 -0.139 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.881 -0.372 -0.276 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.917 -0.248 0.842 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.321 -1.804 -0.324 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.939 -1.835 -0.966 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 5