REMARK Name = BDB040155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.640 -1.009 -0.000 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.080 0.162 0.183 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.203 1.200 0.754 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.383 -0.045 -0.465 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.451 0.829 -0.552 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.600 0.393 -1.226 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.632 -0.911 -1.780 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.536 -1.789 -1.683 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.409 -1.325 -1.012 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.105 -2.010 -0.745 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.697 -2.800 0.478 0.00 0.00 +0.217 A ATOM 12 N LIG 1 -2.426 -2.525 0.130 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -1.957 -1.290 0.409 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -2.741 -0.343 1.063 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.070 -0.622 1.442 0.00 0.00 -0.033 A ATOM 16 C LIG 1 -4.535 -1.903 1.120 0.00 0.00 +0.071 A BRANCH 15 17 ATOM 17 C LIG 1 -4.992 0.480 2.168 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.884 -0.058 3.350 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -5.558 1.225 4.131 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -4.287 1.350 3.276 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -5.844 1.259 1.135 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -5.088 1.824 -0.022 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -4.480 3.051 -0.086 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.438 4.099 0.895 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -3.905 3.126 -1.320 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.167 2.033 -1.994 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.918 1.219 -1.183 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 O LIG 1 -4.238 -4.041 0.203 0.00 0.00 -0.477 OA BRANCH 28 30 ATOM 29 C LIG 1 -3.449 -4.688 -2.005 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -3.375 -4.932 -0.506 0.00 0.00 +0.227 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.577 -3.176 -2.265 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.446 -4.139 -1.312 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.730 -3.459 -2.930 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.569 -3.394 -3.153 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 4.810 1.294 -1.347 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.894 0.795 -0.502 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.582 0.800 0.469 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.157 1.513 -0.725 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.273 0.679 -0.027 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.112 0.848 -1.312 0.00 0.00 +0.004 C ATOM 41 C LIG 1 7.787 1.063 -2.073 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.130 2.989 -0.375 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10