REMARK Name = BDB022293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.101 -1.229 1.825 0.00 0.00 +0.042 A ATOM 2 C LIG 1 3.051 -1.766 0.812 0.00 0.00 +0.021 A ATOM 3 C LIG 1 3.140 -3.154 0.593 0.00 0.00 +0.054 A ATOM 4 C LIG 1 4.018 -3.633 -0.391 0.00 0.00 +0.028 A ATOM 5 C LIG 1 4.811 -2.757 -1.139 0.00 0.00 +0.025 A ATOM 6 C LIG 1 4.768 -1.381 -0.913 0.00 0.00 +0.032 A ATOM 7 N LIG 1 2.357 -4.045 1.386 0.00 0.00 -0.311 N ATOM 8 C LIG 1 2.454 -5.481 1.185 0.00 0.00 +0.152 C ATOM 9 C LIG 1 1.527 -3.581 2.392 0.00 0.00 +0.253 A ATOM 10 O LIG 1 0.861 -4.302 3.134 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 3.889 -0.907 0.067 0.00 0.00 +0.035 A ATOM 12 C LIG 1 1.424 -2.117 2.565 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 1.975 0.159 1.920 0.00 0.00 -0.334 N ATOM 14 H LIG 1 1.964 0.575 0.986 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 1.511 2.281 3.026 0.00 0.00 +0.036 C ATOM 16 C LIG 1 0.976 0.878 2.738 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -0.365 0.981 2.014 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -0.350 1.297 0.700 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 -1.558 1.367 0.093 0.00 0.00 +0.137 A ATOM 20 C LIG 1 -2.787 1.134 0.699 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -2.656 0.846 2.050 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -1.485 0.761 2.727 0.00 0.00 -0.237 NA BRANCH 20 23 ATOM 23 N LIG 1 -3.996 1.226 -0.006 0.00 0.00 -0.327 N ATOM 24 C LIG 1 -4.074 0.307 -1.162 0.00 0.00 +0.108 C ATOM 25 C LIG 1 -5.228 0.725 -2.087 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -5.352 -0.241 -3.265 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -6.547 0.802 -1.309 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.406 1.734 -0.100 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -7.706 1.779 0.701 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -5.235 1.292 0.789 0.00 0.00 +0.108 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 31 ATOM 31 N LIG 1 5.558 -0.534 -1.713 0.00 0.00 -0.313 N ATOM 32 H LIG 1 6.421 -0.979 -2.021 0.00 0.00 +0.152 HD BRANCH 31 33 ATOM 33 C LIG 1 5.411 0.829 -2.062 0.00 0.00 +0.053 A ATOM 34 C LIG 1 6.531 1.649 -2.296 0.00 0.00 +0.110 A ATOM 35 C LIG 1 6.311 2.989 -2.591 0.00 0.00 +0.148 A ATOM 36 CL LIG 1 7.585 4.107 -2.904 0.00 0.00 -0.061 Cl ATOM 37 N LIG 1 5.090 3.564 -2.669 0.00 0.00 -0.242 NA ATOM 38 C LIG 1 4.032 2.766 -2.440 0.00 0.00 +0.114 A ATOM 39 C LIG 1 4.142 1.419 -2.137 0.00 0.00 +0.044 A BRANCH 34 40 ATOM 40 C LIG 1 7.856 1.123 -2.235 0.00 0.00 +0.104 C ATOM 41 N LIG 1 8.910 0.637 -2.194 0.00 0.00 -0.191 NA ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 6 31 TORSDOF 7