REMARK Name = BDB044583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 0.684 1.251 0.00 0.00 +0.161 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.273 0.620 2.147 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -1.805 0.525 3.042 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.461 1.095 1.135 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.882 1.812 0.223 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.690 1.031 2.236 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 -4.207 0.711 3.640 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -3.510 0.244 4.536 0.00 0.00 -0.249 OA BRANCH 7 10 ATOM 9 C LIG 1 -6.091 0.865 5.059 0.00 0.00 +0.280 C ATOM 10 O LIG 1 -5.492 1.163 3.793 0.00 0.00 -0.467 OA ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -4.571 0.411 1.141 0.00 0.00 +0.069 C BRANCH 11 12 ATOM 12 C LIG 1 -4.732 -1.092 1.194 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -5.942 -1.664 1.602 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.128 -3.053 1.554 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.084 -3.884 1.125 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.863 -3.325 0.751 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.683 -1.938 0.787 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 0.561 0.636 -0.115 0.00 0.00 -0.302 N ATOM 19 H LIG 1 0.352 1.469 -0.664 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.402 -0.549 -0.846 0.00 0.00 +0.231 C ATOM 21 O LIG 1 0.096 -1.607 -0.294 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 0.775 -0.390 -2.320 0.00 0.00 +0.200 C BRANCH 22 23 ATOM 23 N LIG 1 2.230 -0.298 -2.366 0.00 0.00 -0.305 N ATOM 24 H LIG 1 2.640 0.353 -1.711 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 3.004 -1.364 -2.797 0.00 0.00 +0.230 C ATOM 26 O LIG 1 2.523 -2.316 -3.412 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 4.525 -1.310 -2.412 0.00 0.00 +0.138 C BRANCH 27 28 ATOM 28 N LIG 1 5.270 -2.280 -3.246 0.00 0.00 -0.320 NA ATOM 29 H LIG 1 4.693 -3.137 -3.280 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 5.237 -1.950 -4.216 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 5.204 0.081 -2.448 0.00 0.00 +0.031 C BRANCH 31 32 ATOM 32 C LIG 1 5.549 0.701 -3.826 0.00 0.00 -0.015 C ATOM 33 C LIG 1 6.208 2.074 -3.611 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.332 0.860 -4.752 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 35 ATOM 35 C LIG 1 0.825 1.648 2.169 0.00 0.00 +0.012 C ATOM 36 C LIG 1 0.692 3.117 1.755 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.312 1.255 2.189 0.00 0.00 +0.009 C ENDBRANCH 1 35 TORSDOF 14