REMARK Name = BDB010252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.955 -1.226 0.093 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.570 -1.140 0.186 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.220 -2.154 -0.325 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.545 -1.881 -0.164 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 1.610 -0.719 0.460 0.00 0.00 +0.127 A ATOM 6 N LIG 1 -0.256 -3.265 -0.903 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.595 -3.301 -0.916 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.333 -0.252 0.730 0.00 0.00 -0.318 N ATOM 9 N LIG 1 -2.446 -2.355 -0.452 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.805 -0.218 0.532 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -2.442 0.701 0.306 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -4.499 0.086 -1.222 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -4.236 -0.343 0.225 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -5.015 0.587 1.175 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.978 0.214 2.684 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -6.320 -0.513 2.485 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -6.554 0.383 1.255 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 18 ATOM 18 C LIG 1 -2.250 -4.515 -1.522 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.449 -4.718 -1.635 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.368 -5.438 -1.970 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -1.932 -6.154 -2.326 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 7 18 BRANCH 5 22 ATOM 22 C LIG 1 2.870 0.004 0.873 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N LIG 1 4.067 -0.203 0.042 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 3.865 0.221 -1.343 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 4.571 -1.585 0.120 0.00 0.00 +0.119 C BRANCH 25 26 ATOM 26 C LIG 1 6.022 -1.701 -0.308 0.00 0.00 -0.033 A ATOM 27 C LIG 1 6.381 -2.511 -1.395 0.00 0.00 +0.005 A ATOM 28 C LIG 1 7.717 -2.625 -1.783 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.707 -1.934 -1.087 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.364 -1.128 -0.004 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.028 -1.012 0.385 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 8 32 ATOM 32 C LIG 1 0.004 0.895 1.569 0.00 0.00 +0.158 C BRANCH 32 33 ATOM 33 C LIG 1 -0.429 2.119 0.791 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.373 2.984 1.370 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.802 4.130 0.697 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.286 4.450 -0.567 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.330 3.600 -1.137 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.100 2.453 -0.463 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.764 5.689 -1.285 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.596 6.819 -0.542 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.091 5.633 -1.584 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.123 5.918 -2.464 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 12