REMARK Name = BDB052801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.656 1.393 -0.260 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.858 2.720 -0.193 0.00 0.00 +0.035 C ATOM 3 C LIG 1 2.518 3.676 0.811 0.00 0.00 +0.024 C ATOM 4 C LIG 1 3.950 4.006 0.376 0.00 0.00 +0.081 C ATOM 5 N LIG 1 4.671 2.897 -0.258 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 4.579 2.988 -1.276 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 4.137 1.587 0.124 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.396 2.450 0.101 0.00 0.00 -0.025 A ATOM 9 C LIG 1 -0.074 2.107 1.360 0.00 0.00 +0.116 A ATOM 10 N LIG 1 -1.367 1.827 1.644 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 -2.284 1.885 0.654 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -1.891 2.222 -0.639 0.00 0.00 +0.044 A ATOM 13 C LIG 1 -0.551 2.495 -0.920 0.00 0.00 +0.009 A BRANCH 11 14 ATOM 14 N LIG 1 -3.592 1.635 0.974 0.00 0.00 -0.312 N ATOM 15 C LIG 1 -4.644 1.326 0.016 0.00 0.00 +0.151 C ATOM 16 C LIG 1 -5.729 0.605 0.843 0.00 0.00 +0.192 C ATOM 17 C LIG 1 -5.467 1.109 2.259 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -3.947 1.208 2.318 0.00 0.00 +0.110 C BRANCH 16 19 ATOM 19 O LIG 1 -7.035 0.999 0.406 0.00 0.00 -0.484 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.908 -0.060 0.348 0.00 0.00 +0.157 A ATOM 21 C LIG 1 -8.881 -0.209 1.342 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 -8.991 0.887 2.674 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 -9.813 -1.250 1.273 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -9.792 -2.156 0.205 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -10.813 -3.250 0.120 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -8.847 -1.978 -0.814 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -7.915 -0.935 -0.746 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 -6.811 -0.752 -2.063 0.00 0.00 -0.080 Cl ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 30 ATOM 29 N LIG 1 2.281 -0.555 -1.826 0.00 0.00 -0.294 N ATOM 30 C LIG 1 2.591 0.802 -1.675 0.00 0.00 +0.221 C ATOM 31 O LIG 1 2.876 1.539 -2.625 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 2.340 -1.241 -3.114 0.00 0.00 +0.077 C ATOM 33 C LIG 1 1.642 -0.700 -4.332 0.00 0.00 +0.024 C ATOM 34 C LIG 1 3.143 -0.808 -4.309 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 1.702 -1.363 -0.733 0.00 0.00 +0.144 C BRANCH 35 38 ATOM 36 C LIG 1 5.006 -2.649 0.755 0.00 0.00 -0.045 A ATOM 37 C LIG 1 4.048 -2.158 -0.146 0.00 0.00 +0.010 A ATOM 38 C LIG 1 2.721 -1.899 0.253 0.00 0.00 -0.012 A ATOM 39 C LIG 1 2.364 -2.196 1.580 0.00 0.00 +0.046 A ATOM 40 CL LIG 1 0.751 -1.980 2.166 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 3.314 -2.684 2.484 0.00 0.00 +0.020 A ATOM 42 C LIG 1 4.630 -2.900 2.077 0.00 0.00 +0.005 A BRANCH 36 43 ATOM 43 C LIG 1 6.428 -2.878 0.309 0.00 0.00 +0.063 C BRANCH 43 44 ATOM 44 C LIG 1 7.252 -1.593 0.316 0.00 0.00 +0.164 C BRANCH 44 46 ATOM 45 C LIG 1 9.415 -0.751 -0.092 0.00 0.00 +0.193 C ATOM 46 O LIG 1 8.591 -1.910 -0.066 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 36 43 ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 11