REMARK Name = BDB049625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.288 -0.404 0.574 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.620 0.183 0.204 0.00 0.00 +0.052 A ATOM 3 N LIG 1 2.686 0.142 1.075 0.00 0.00 -0.354 N ATOM 4 H LIG 1 2.683 -0.272 2.001 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 3.795 0.727 0.511 0.00 0.00 +0.079 A ATOM 6 C LIG 1 3.424 1.159 -0.756 0.00 0.00 +0.090 A ATOM 7 N LIG 1 4.273 1.787 -1.604 0.00 0.00 -0.253 NA ATOM 8 C LIG 1 5.523 1.968 -1.131 0.00 0.00 +0.112 A ATOM 9 C LIG 1 5.979 1.569 0.115 0.00 0.00 +0.037 A ATOM 10 C LIG 1 5.096 0.923 0.982 0.00 0.00 +0.086 A ATOM 11 C LIG 1 2.066 0.817 -0.945 0.00 0.00 +0.054 A BRANCH 10 12 ATOM 12 C LIG 1 5.563 0.489 2.310 0.00 0.00 +0.339 C ATOM 13 O LIG 1 6.688 0.643 2.749 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 4.606 -0.120 3.036 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 5.067 -0.346 3.873 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 0.255 -1.904 0.336 0.00 0.00 +0.005 A ATOM 17 C LIG 1 0.563 -2.830 1.347 0.00 0.00 +0.047 A ATOM 18 CL LIG 1 1.003 -2.335 2.945 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 0.537 -4.206 1.090 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.217 -4.679 -0.181 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -0.073 -3.778 -1.201 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.049 -2.406 -0.946 0.00 0.00 +0.008 A ENDBRANCH 1 16 BRANCH 1 23 ATOM 23 O LIG 1 -0.678 0.271 -0.246 0.00 0.00 -0.365 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.958 0.367 0.389 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -2.921 1.041 -0.581 0.00 0.00 +0.102 C BRANCH 25 28 ATOM 26 C LIG 1 -5.262 2.388 -2.002 0.00 0.00 +0.150 C ATOM 27 N LIG 1 -5.323 1.812 -0.681 0.00 0.00 -0.337 N ATOM 28 C LIG 1 -4.290 1.200 -0.009 0.00 0.00 +0.112 A ATOM 29 N LIG 1 -4.695 0.791 1.179 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -6.015 1.145 1.270 0.00 0.00 +0.130 A ATOM 31 C LIG 1 -6.427 1.781 0.124 0.00 0.00 +0.106 A ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8