REMARK Name = BDB013001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.109 0.089 -1.050 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.745 0.304 0.035 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.831 1.574 0.624 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -0.063 2.622 0.096 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.778 2.408 -1.000 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.859 1.144 -1.582 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.350 -1.910 -1.825 0.00 0.00 -0.252 N ATOM 8 H LIG 1 1.315 -2.733 -2.416 0.00 0.00 +0.158 HD ATOM 9 C LIG 1 0.159 -1.253 -1.658 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.896 -1.749 -2.051 0.00 0.00 -0.270 OA BRANCH 7 17 ATOM 11 C LIG 1 6.801 -1.748 0.342 0.00 0.00 +0.122 A ATOM 12 C LIG 1 5.972 -2.355 -0.613 0.00 0.00 +0.075 A ATOM 13 C LIG 1 4.627 -1.970 -0.692 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.149 -0.998 0.175 0.00 0.00 +0.068 A ATOM 15 N LIG 1 2.825 -0.870 -0.162 0.00 0.00 -0.326 N ATOM 16 H LIG 1 2.169 -0.266 0.307 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 2.558 -1.720 -1.205 0.00 0.00 +0.201 A ATOM 18 C LIG 1 4.941 -0.374 1.138 0.00 0.00 +0.031 A ATOM 19 N LIG 1 3.628 -2.412 -1.525 0.00 0.00 -0.214 NA ATOM 20 C LIG 1 6.285 -0.772 1.202 0.00 0.00 +0.048 A BRANCH 11 22 ATOM 21 C LIG 1 8.989 -1.628 1.275 0.00 0.00 +0.277 C ATOM 22 O LIG 1 8.095 -2.199 0.329 0.00 0.00 -0.495 OA ENDBRANCH 11 22 ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 3 23 ATOM 23 C LIG 1 -1.804 1.821 1.757 0.00 0.00 +0.182 C BRANCH 23 24 ATOM 24 N LIG 1 -3.151 2.068 1.259 0.00 0.00 -0.225 N ATOM 25 C LIG 1 -3.592 3.373 1.099 0.00 0.00 +0.268 A ATOM 26 O LIG 1 -2.958 4.378 1.410 0.00 0.00 -0.266 OA ATOM 27 C LIG 1 -4.934 3.530 0.500 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -5.644 2.470 0.110 0.00 0.00 +0.035 A ATOM 29 C LIG 1 -5.026 1.142 0.314 0.00 0.00 +0.093 A ATOM 30 N LIG 1 -3.862 0.958 0.854 0.00 0.00 -0.168 NA BRANCH 29 31 ATOM 31 C LIG 1 -5.783 -0.039 -0.167 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -7.162 -0.142 -0.040 0.00 0.00 +0.120 A ATOM 33 N LIG 1 -7.883 -1.205 -0.474 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 -7.190 -2.216 -1.044 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -5.813 -2.216 -1.199 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -5.098 -1.108 -0.749 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 6