REMARK Name = BDB005787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.086 0.980 0.758 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.714 -0.061 -0.072 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.676 -1.051 0.033 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.503 -0.593 1.056 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.569 -1.367 1.514 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.737 -2.590 0.891 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.947 -3.036 -0.116 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.916 -2.284 -0.580 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.119 0.644 1.492 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -2.056 3.500 -0.505 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -0.576 3.128 -0.302 0.00 0.00 +0.104 C ATOM 12 C LIG 1 0.380 4.357 -0.081 0.00 0.00 +0.082 C ATOM 13 C LIG 1 0.137 5.462 -1.121 0.00 0.00 +0.043 C ATOM 14 C LIG 1 1.851 3.913 -0.212 0.00 0.00 +0.043 C ATOM 15 O LIG 1 0.249 4.996 1.204 0.00 0.00 -0.371 OA ATOM 16 C LIG 1 -0.438 4.238 2.202 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -0.184 2.732 2.149 0.00 0.00 +0.136 C ATOM 18 N LIG 1 -0.401 2.151 0.808 0.00 0.00 -0.293 N ENDBRANCH 1 18 BRANCH 6 19 ATOM 19 C LIG 1 -4.824 -3.516 1.291 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -5.801 -3.136 2.132 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -5.983 -2.252 2.571 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -6.623 -4.188 2.271 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -7.638 -4.208 2.949 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -6.136 -5.227 1.525 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -4.951 -4.739 0.890 0.00 0.00 -0.053 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 -1.179 -2.840 -1.702 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -1.247 -2.279 -2.985 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -0.519 -2.844 -4.028 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -0.569 -2.153 -5.598 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 0.254 -3.963 -3.766 0.00 0.00 +0.130 A ATOM 31 N LIG 1 0.336 -4.548 -2.548 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -0.399 -3.987 -1.556 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.545 -0.147 -0.796 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.583 -1.077 -0.136 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.074 -0.500 1.208 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.456 -1.030 1.572 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.513 -0.575 0.550 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.714 -1.521 0.579 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.937 -0.438 -0.872 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.750 -1.367 -1.103 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 5