REMARK Name = BDB047654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.191 0.214 1.686 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.985 0.725 1.107 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.044 -0.146 0.772 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -1.886 -1.509 1.021 0.00 0.00 +0.048 A ATOM 5 N LIG 1 -3.040 -2.135 0.610 0.00 0.00 -0.354 N ATOM 6 H LIG 1 -3.204 -3.129 0.672 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 -3.940 -1.229 0.107 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -5.226 -1.411 -0.417 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -6.026 -2.665 -0.630 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -7.437 -2.091 -0.814 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -7.269 -0.691 -1.426 0.00 0.00 +0.036 C ATOM 12 C LIG 1 -5.939 -0.294 -0.875 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -5.360 0.947 -0.811 0.00 0.00 +0.045 A ATOM 14 C LIG 1 -5.876 2.254 -1.237 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -6.955 2.475 -1.748 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 -4.899 3.180 -0.946 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -5.031 4.161 -1.154 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -3.727 2.597 -0.344 0.00 0.00 +0.141 C ATOM 19 C LIG 1 -4.074 1.140 -0.281 0.00 0.00 -0.008 A ATOM 20 C LIG 1 -0.725 -2.047 1.585 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -3.340 0.036 0.192 0.00 0.00 +0.013 A ATOM 22 C LIG 1 0.309 -1.163 1.908 0.00 0.00 +0.007 A ENDROOT BRANCH 1 23 ATOM 23 C LIG 1 1.334 1.134 2.023 0.00 0.00 +0.139 C BRANCH 23 25 ATOM 24 C LIG 1 3.525 1.781 1.133 0.00 0.00 +0.230 C ATOM 25 N LIG 1 2.327 1.119 0.981 0.00 0.00 -0.310 N ATOM 26 H LIG 1 2.032 1.012 0.013 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.896 2.288 2.187 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 4.378 1.799 -0.153 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 N LIG 1 3.488 2.119 -1.301 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 4.051 2.104 -2.153 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 3.177 3.087 -1.196 0.00 0.00 +0.119 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 5.053 0.443 -0.401 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 6.106 0.114 0.664 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 6.758 -1.265 0.502 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 7.835 -1.355 -0.582 0.00 0.00 +0.077 C BRANCH 35 36 ATOM 36 N LIG 1 7.289 -1.315 -1.931 0.00 0.00 -0.330 NA ATOM 37 H LIG 1 6.638 -2.090 -2.059 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 8.041 -1.462 -2.604 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 24 28 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9