REMARK Name = BDB048176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.176 -1.129 0.506 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.141 -1.338 0.989 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.393 -2.307 1.962 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -0.662 -3.077 2.468 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.966 -2.874 1.998 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -2.220 -1.905 1.024 0.00 0.00 +0.026 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.753 2.105 -1.691 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.421 1.549 -1.911 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.460 0.072 -1.884 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.069 -0.576 -1.703 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -1.383 -0.116 -0.467 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -1.978 1.100 0.143 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -2.431 2.090 -0.954 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 N LIG 1 1.132 -0.525 0.400 0.00 0.00 -0.280 N ATOM 15 H LIG 1 0.730 0.097 -0.297 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 2.469 -0.449 0.706 0.00 0.00 +0.248 C ATOM 17 O LIG 1 3.050 -1.037 1.609 0.00 0.00 -0.270 OA BRANCH 16 18 ATOM 18 C LIG 1 3.263 0.482 -0.146 0.00 0.00 +0.039 A ATOM 19 C LIG 1 4.369 1.125 0.427 0.00 0.00 +0.048 A ATOM 20 C LIG 1 5.136 1.989 -0.362 0.00 0.00 +0.162 A ATOM 21 C LIG 1 4.819 2.222 -1.695 0.00 0.00 +0.153 A ATOM 22 F LIG 1 5.525 3.076 -2.447 0.00 0.00 -0.203 F ATOM 23 C LIG 1 3.729 1.573 -2.268 0.00 0.00 +0.041 A ATOM 24 C LIG 1 2.953 0.699 -1.499 0.00 0.00 +0.016 A BRANCH 20 25 ATOM 25 N LIG 1 6.273 2.663 0.224 0.00 0.00 +0.059 N ATOM 26 O LIG 1 7.337 2.648 -0.406 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 6.101 3.189 1.332 0.00 0.00 -0.126 OA ENDBRANCH 20 25 ENDBRANCH 16 18 ENDBRANCH 2 14 BRANCH 4 28 ATOM 28 C LIG 1 -0.356 -4.100 3.498 0.00 0.00 +0.337 C ATOM 29 O LIG 1 0.741 -4.364 3.950 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 -1.453 -4.755 3.921 0.00 0.00 -0.477 OA ATOM 31 H LIG 1 -1.099 -5.383 4.587 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 6