REMARK Name = BDB044619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.360 0.149 -0.288 0.00 0.00 +0.161 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.499 -1.031 0.039 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -2.875 -0.094 0.139 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.206 -1.137 -0.429 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.762 -2.168 -0.934 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.489 -2.067 -0.277 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 -4.128 -1.752 -1.635 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -4.022 -0.683 -2.226 0.00 0.00 -0.249 OA BRANCH 7 10 ATOM 9 C LIG 1 -5.450 -2.620 -3.362 0.00 0.00 +0.280 C ATOM 10 O LIG 1 -4.840 -2.825 -2.087 0.00 0.00 -0.467 OA ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -4.550 -2.214 0.826 0.00 0.00 +0.069 C BRANCH 11 12 ATOM 12 C LIG 1 -5.280 -0.937 1.180 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -6.419 -0.541 0.466 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -7.071 0.652 0.781 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.594 1.458 1.813 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.467 1.071 2.534 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.813 -0.121 2.220 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 1.042 -0.218 -0.446 0.00 0.00 -0.302 N ATOM 19 H LIG 1 1.258 -0.985 -1.081 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 2.038 0.211 0.401 0.00 0.00 +0.244 C ATOM 21 O LIG 1 1.842 1.005 1.316 0.00 0.00 -0.273 OA BRANCH 20 22 ATOM 22 C LIG 1 3.406 -0.445 0.105 0.00 0.00 +0.216 C BRANCH 22 23 ATOM 23 O LIG 1 3.525 -0.653 -1.310 0.00 0.00 -0.381 OA ATOM 24 H LIG 1 3.532 0.228 -1.724 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 4.607 0.384 0.656 0.00 0.00 +0.089 C BRANCH 25 26 ATOM 26 N LIG 1 4.577 0.529 2.117 0.00 0.00 -0.325 NA ATOM 27 H LIG 1 4.585 -0.387 2.564 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 3.680 0.958 2.382 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 5.952 -0.246 0.215 0.00 0.00 +0.024 C BRANCH 29 30 ATOM 30 C LIG 1 7.256 0.531 0.512 0.00 0.00 -0.016 C ATOM 31 C LIG 1 7.683 0.486 1.979 0.00 0.00 +0.007 C ATOM 32 C LIG 1 7.213 1.973 0.008 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 33 ATOM 33 C LIG 1 -0.807 1.237 -1.292 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -0.134 2.581 -0.996 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.558 0.842 -2.752 0.00 0.00 +0.009 C ENDBRANCH 1 33 TORSDOF 14