REMARK Name = BDB030650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 0.228 -0.265 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.354 1.578 -0.117 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.392 2.586 -0.247 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.941 2.269 -0.525 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.331 0.930 -0.675 0.00 0.00 +0.069 A ATOM 6 C LIG 1 0.375 -0.091 -0.542 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.716 1.855 0.168 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.931 2.434 1.519 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.445 3.891 1.467 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.652 4.112 0.641 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.869 4.125 1.448 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.761 3.111 -0.446 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.391 2.589 -0.930 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 2.681 0.596 -0.958 0.00 0.00 -0.219 N ATOM 15 N LIG 1 3.091 -0.686 -1.110 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 4.390 -0.687 -1.371 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 4.837 0.605 -1.376 0.00 0.00 +0.167 A ATOM 18 C LIG 1 3.757 1.432 -1.125 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 6.204 1.061 -1.642 0.00 0.00 +0.268 C ATOM 20 N LIG 1 7.269 0.146 -1.687 0.00 0.00 -0.299 N ATOM 21 C LIG 1 8.582 0.641 -2.076 0.00 0.00 +0.132 C ATOM 22 O LIG 1 6.404 2.265 -1.821 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 7.194 -1.278 -1.340 0.00 0.00 +0.110 C BRANCH 23 24 ATOM 24 C LIG 1 7.048 -1.550 0.158 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 8.263 -1.116 0.965 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 O LIG 1 8.094 -1.532 2.314 0.00 0.00 -0.395 OA ATOM 27 H LIG 1 8.863 -1.209 2.813 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -1.914 -2.092 -0.183 0.00 0.00 +0.250 C ATOM 29 N LIG 1 -1.986 -0.723 -0.110 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.877 -0.279 0.106 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.925 -2.767 -0.440 0.00 0.00 -0.270 OA BRANCH 28 36 ATOM 32 C LIG 1 -6.318 -3.034 2.221 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -5.316 -3.263 1.123 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.096 -2.563 1.059 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -3.707 -1.438 2.322 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -3.206 -2.802 -0.003 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.511 -3.770 -0.975 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -4.686 -4.513 -0.897 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -5.594 -4.211 0.129 0.00 0.00 +0.148 A ATOM 40 F LIG 1 -6.759 -4.880 0.165 0.00 0.00 -0.203 F BRANCH 38 41 ATOM 41 N LIG 1 -5.043 -5.376 -1.944 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -5.766 -6.042 -1.678 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -4.256 -5.818 -2.411 0.00 0.00 +0.142 HD ENDBRANCH 38 41 ENDBRANCH 28 36 ENDBRANCH 1 29 TORSDOF 10