REMARK Name = BDB040202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.931 -1.027 1.135 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.603 0.059 1.981 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.276 0.509 2.127 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.291 -0.161 1.407 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.183 0.083 1.350 0.00 0.00 +0.151 C ATOM 6 N LIG 1 0.655 -0.934 0.432 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.385 -1.734 -0.045 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.394 -2.678 -0.812 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.617 -1.230 0.580 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.913 -1.682 0.424 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.010 -1.090 0.074 0.00 0.00 +0.130 A ATOM 12 N LIG 1 2.339 -2.070 -0.785 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 3.619 -2.255 -1.146 0.00 0.00 +0.127 A ATOM 14 C LIG 1 4.627 -1.442 -0.666 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.339 -0.398 0.232 0.00 0.00 -0.034 A ATOM 16 C LIG 1 2.988 -0.245 0.592 0.00 0.00 +0.048 A BRANCH 13 17 ATOM 17 N LIG 1 3.760 -3.297 -2.057 0.00 0.00 -0.269 N ATOM 18 H LIG 1 2.851 -3.644 -2.350 0.00 0.00 +0.156 HD ATOM 19 C LIG 1 4.793 -3.952 -2.647 0.00 0.00 +0.233 C ATOM 20 O LIG 1 4.524 -4.795 -3.512 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 6.233 -3.725 -2.260 0.00 0.00 +0.204 C ATOM 22 CL LIG 1 6.921 -2.409 -3.231 0.00 0.00 -0.116 Cl ENDBRANCH 19 21 ENDBRANCH 13 17 BRANCH 15 23 ATOM 23 C LIG 1 5.500 0.602 0.779 0.00 0.00 +0.003 C ATOM 24 C LIG 1 6.850 -0.104 1.174 0.00 0.00 +0.012 C ATOM 25 C LIG 1 6.886 0.721 2.469 0.00 0.00 +0.002 C ATOM 26 C LIG 1 5.384 0.994 2.297 0.00 0.00 +0.012 C BRANCH 23 27 ATOM 27 C LIG 1 5.595 1.768 -0.236 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 6.634 2.801 0.022 0.00 0.00 +0.134 A ATOM 29 N LIG 1 7.788 2.971 -0.700 0.00 0.00 -0.320 N ATOM 30 C LIG 1 8.233 2.219 -1.842 0.00 0.00 +0.151 C ATOM 31 C LIG 1 8.437 4.024 -0.136 0.00 0.00 +0.224 A ATOM 32 N LIG 1 7.729 4.490 0.865 0.00 0.00 -0.138 NA ATOM 33 N LIG 1 6.588 3.731 0.956 0.00 0.00 -0.135 NA ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 15 23 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 -1.928 1.671 3.018 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -2.997 2.212 3.661 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -1.039 1.323 3.989 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.344 2.688 2.329 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 -5.370 -1.480 0.981 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 C LIG 1 -6.159 0.215 -0.628 0.00 0.00 +0.074 C ATOM 40 N LIG 1 -5.903 -1.234 -0.368 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 -7.119 -2.038 -0.605 0.00 0.00 +0.100 C ATOM 42 C LIG 1 -8.384 -1.493 0.093 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -8.664 -0.068 -0.164 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 -8.843 0.676 1.079 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -7.636 0.538 -1.031 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 -5.188 0.040 -3.027 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -5.121 0.742 -1.666 0.00 0.00 +0.001 C ATOM 48 C LIG 1 -5.221 2.258 -1.862 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10