REMARK Name = BDB037870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.194 -2.335 1.241 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.535 -1.139 0.594 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.488 0.116 1.183 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.916 1.038 0.184 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.307 0.363 -0.907 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.166 0.260 2.634 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.803 -0.863 3.072 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.961 -0.921 -0.697 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.486 -2.253 2.472 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.879 -3.266 3.064 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.961 2.515 0.205 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.006 3.156 -0.451 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.142 4.589 -0.427 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -3.536 4.939 -0.871 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.258 3.642 -1.133 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.067 5.301 0.512 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.150 2.554 -1.175 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.088 3.168 0.777 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.818 2.240 -2.584 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.602 1.994 -3.700 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -1.073 -1.812 -1.846 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.537 -2.088 -2.196 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.636 -3.083 -3.349 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -1.457 -3.116 -4.154 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -0.916 -1.817 -4.373 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -0.300 -1.301 -3.079 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.234 -0.528 3.174 0.00 0.00 -0.303 N ATOM 28 H LIG 1 2.534 -0.238 4.098 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.174 -0.163 2.263 0.00 0.00 +0.217 C ATOM 30 O LIG 1 4.181 0.403 2.700 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 3.013 -0.472 0.768 0.00 0.00 +0.081 C BRANCH 31 32 ATOM 32 C LIG 1 4.202 -1.291 0.298 0.00 0.00 +0.001 C ATOM 33 C LIG 1 4.271 -2.768 0.604 0.00 0.00 +0.004 C ATOM 34 C LIG 1 4.070 -2.306 -0.811 0.00 0.00 +0.004 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 2.797 0.816 -0.011 0.00 0.00 +0.001 C ATOM 36 C LIG 1 3.774 1.379 -1.019 0.00 0.00 +0.004 C ATOM 37 C LIG 1 2.478 0.782 -1.488 0.00 0.00 +0.004 C ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 38 ATOM 38 C LIG 1 0.248 1.606 3.172 0.00 0.00 -0.001 C ATOM 39 C LIG 1 0.140 1.904 4.651 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -0.782 2.586 3.684 0.00 0.00 +0.004 C ENDBRANCH 6 38 BRANCH 1 42 ATOM 41 C LIG 1 0.664 -4.391 0.124 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -0.514 -3.685 0.779 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 9