REMARK Name = BDB040103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.243 0.471 0.896 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.510 1.033 1.088 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.857 2.095 1.571 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.489 0.070 0.569 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.868 0.178 0.535 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.595 -0.881 -0.024 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.904 -2.005 -0.540 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.499 -2.100 -0.494 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.807 -1.034 0.073 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.338 -0.837 0.259 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.487 0.927 1.314 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.216 0.384 0.998 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.005 1.064 1.237 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.081 2.335 1.812 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.313 2.909 2.127 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.494 2.216 1.877 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.858 0.122 1.019 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.868 -1.390 1.390 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.148 -1.244 2.060 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.948 0.188 2.123 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.374 0.513 -0.376 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.807 1.811 -0.299 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.417 1.195 -0.817 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.746 -0.030 -1.157 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.422 -0.352 -0.991 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.215 -1.540 -1.531 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.413 -2.019 -1.998 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.323 -1.105 -1.764 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.767 -3.296 -1.040 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.028 -3.921 -0.081 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.886 -2.956 -2.021 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.580 -4.248 -1.572 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -6.102 -0.810 -0.115 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 -6.510 -0.456 -1.469 0.00 0.00 -0.312 NA ATOM 35 H LIG 1 -6.129 0.458 -1.714 0.00 0.00 +0.122 HD BRANCH 34 36 ATOM 36 C LIG 1 -7.961 -0.460 -1.658 0.00 0.00 +0.084 C BRANCH 36 37 ATOM 37 C LIG 1 -8.673 0.711 -0.977 0.00 0.00 +0.048 C BRANCH 37 38 ATOM 38 C LIG 1 -10.164 0.682 -1.266 0.00 0.00 +0.214 C ATOM 39 F LIG 1 -10.365 0.855 -2.598 0.00 0.00 -0.249 F ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 10