REMARK Name = BDB010115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.318 -2.309 0.058 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.264 -1.422 0.233 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.244 -1.797 -0.622 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.735 -2.928 -1.252 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.047 -3.657 -2.142 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.184 -3.181 -2.338 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.762 -2.085 -1.772 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.042 -1.342 -0.908 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.997 -3.223 -0.838 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.593 -4.822 2.857 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.167 -3.544 2.196 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.977 -3.491 1.458 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.578 -2.314 0.807 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.415 -1.194 0.866 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.609 -1.240 1.589 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.983 -2.410 2.250 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.082 -3.919 -3.296 0.00 0.00 +0.375 C ATOM 18 O LIG 1 1.804 -4.923 -3.927 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.297 -3.302 -3.376 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 3.296 -2.515 -2.782 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.589 -0.205 -0.338 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.901 0.528 -0.201 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.865 0.324 -0.831 0.00 0.00 +0.075 C BRANCH 23 24 ATOM 24 C LIG 1 2.652 1.095 -2.143 0.00 0.00 +0.009 C ATOM 25 C LIG 1 3.835 1.852 -2.813 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.790 2.855 -3.348 0.00 0.00 +0.001 C ATOM 27 C LIG 1 1.895 2.454 -2.157 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 3.452 1.205 0.288 0.00 0.00 +0.031 C BRANCH 28 29 ATOM 29 C LIG 1 3.861 0.381 1.513 0.00 0.00 +0.097 C BRANCH 29 30 ATOM 30 C LIG 1 4.345 1.262 2.642 0.00 0.00 +0.211 C ATOM 31 O LIG 1 4.268 2.483 2.656 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 4.861 0.578 3.704 0.00 0.00 -0.329 N ATOM 33 H LIG 1 5.263 1.130 4.452 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 5.117 -0.398 3.645 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 35 ATOM 35 C LIG 1 -1.174 -0.408 1.278 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -1.245 1.018 0.773 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.654 2.028 1.551 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -0.670 3.361 1.132 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.298 3.722 -0.066 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -1.901 2.720 -0.839 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -1.879 1.386 -0.423 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -1.289 5.156 -0.540 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -0.225 5.423 -1.345 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.397 5.485 -1.261 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.228 6.057 0.479 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 12