REMARK Name = BDB040160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 -0.813 0.814 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.968 0.172 0.655 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.863 1.377 0.527 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.269 -0.513 0.670 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.533 0.031 0.542 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.632 -0.840 0.595 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.415 -2.229 0.759 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.119 -2.768 0.886 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.051 -1.877 0.840 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.581 -2.140 0.943 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.460 -1.680 1.080 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.121 -1.782 1.039 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.394 -0.656 0.865 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.000 0.592 0.738 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.396 0.733 0.809 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -4.112 -0.456 1.003 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -4.124 2.149 0.654 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.262 2.500 1.655 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -4.742 3.852 1.797 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -3.446 3.374 1.337 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -4.451 2.459 -0.823 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -5.619 1.693 -1.350 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -6.830 2.236 -1.698 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.223 3.619 -1.650 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.611 1.198 -2.104 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -6.929 0.081 -2.023 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.673 0.393 -1.566 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -4.158 -2.883 1.225 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -3.428 -3.594 1.222 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -5.699 -4.525 0.302 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.140 -3.117 0.165 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 2.890 -4.245 1.063 0.00 0.00 +0.418 C ATOM 33 F LIG 1 2.247 -4.532 2.228 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.038 -4.977 1.078 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.122 -4.772 0.071 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 6.034 -0.292 0.440 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.310 -0.009 -0.967 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 6.230 -0.873 -1.503 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.582 0.699 -1.162 0.00 0.00 +0.017 C ATOM 40 C LIG 1 7.582 1.221 -2.631 0.00 0.00 +0.022 C ATOM 41 C LIG 1 8.062 2.580 -2.079 0.00 0.00 +0.004 C ATOM 42 C LIG 1 7.429 2.184 -0.728 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.820 -0.071 -0.743 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 10