REMARK Name = BDB064433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.411 0.666 0.914 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.594 0.995 -0.132 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.596 0.333 0.127 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.636 0.491 -0.812 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.403 1.282 -1.889 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.189 1.856 -2.005 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.030 2.834 -3.393 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.519 -0.367 1.313 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -0.876 1.778 -1.184 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.700 -0.144 1.759 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.864 -0.155 -0.650 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.970 -0.480 0.310 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.008 0.551 -1.192 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 5.269 -0.191 -0.814 0.00 0.00 -0.029 A ATOM 15 C LIG 1 6.105 0.288 0.205 0.00 0.00 +0.019 A ATOM 16 C LIG 1 7.260 -0.416 0.553 0.00 0.00 +0.014 A ATOM 17 I LIG 1 8.494 0.308 2.062 0.00 0.00 -0.044 I ATOM 18 C LIG 1 7.590 -1.602 -0.101 0.00 0.00 +0.014 A ATOM 19 C LIG 1 6.758 -2.090 -1.109 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.603 -1.391 -1.461 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.775 1.112 1.115 0.00 0.00 +0.131 C BRANCH 21 26 ATOM 22 C LIG 1 -5.234 0.541 0.935 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -6.081 -0.380 0.050 0.00 0.00 +0.143 C ATOM 24 C LIG 1 -5.286 -0.496 -1.249 0.00 0.00 +0.034 C ATOM 25 C LIG 1 -3.854 -0.051 -0.916 0.00 0.00 +0.010 C ATOM 26 C LIG 1 -3.807 0.107 0.607 0.00 0.00 +0.040 C BRANCH 22 27 ATOM 27 O LIG 1 -5.516 0.349 2.312 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -5.791 -0.590 2.385 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 23 29 ATOM 29 O LIG 1 -6.171 -1.660 0.688 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -6.681 -2.240 0.095 0.00 0.00 +0.210 HD ENDBRANCH 23 29 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 7