REMARK Name = BDB005708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.407 -0.052 -0.336 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.034 -0.021 -0.532 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.454 -1.303 -0.300 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.640 -1.972 0.242 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.525 -3.282 0.699 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.728 -3.843 0.566 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.806 -3.223 0.021 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.689 -1.949 -0.442 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.751 -1.183 0.240 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.967 -5.222 1.024 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.180 -5.764 0.857 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.982 -5.328 0.432 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.122 -7.005 1.354 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.036 -7.814 1.381 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.852 -7.221 1.833 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.118 -6.012 1.594 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.874 -1.399 -1.074 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -4.052 -1.175 -0.347 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.166 -0.636 -0.983 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.607 -0.332 -0.104 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.079 -0.341 -2.334 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.967 -0.553 -3.078 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.902 -1.090 -2.435 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.710 0.695 -0.351 0.00 0.00 +0.162 C ATOM 25 N LIG 1 2.273 0.961 -0.607 0.00 0.00 -0.289 N ATOM 26 C LIG 1 2.147 1.885 -1.732 0.00 0.00 +0.109 C ATOM 27 C LIG 1 3.564 2.402 -2.007 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.370 2.004 -0.778 0.00 0.00 +0.033 C BRANCH 24 31 ATOM 29 C LIG 1 5.784 -2.385 -1.414 0.00 0.00 +0.131 C ATOM 30 N LIG 1 5.373 -1.190 -0.695 0.00 0.00 -0.306 N ATOM 31 C LIG 1 4.282 -0.477 -1.210 0.00 0.00 +0.236 C ATOM 32 O LIG 1 3.841 -0.715 -2.341 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 5.775 -1.115 0.699 0.00 0.00 +0.131 C ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.766 1.169 -0.765 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.761 2.187 0.398 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.496 1.659 1.650 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.954 2.108 1.698 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.089 3.641 1.737 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.257 4.152 3.168 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.907 4.352 1.055 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.353 3.523 -0.096 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6