REMARK Name = BDB030700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.322 -0.024 -0.142 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.928 0.096 1.133 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -3.108 0.187 2.264 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.716 0.165 2.141 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.121 0.049 0.877 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.931 -0.046 -0.267 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.344 0.089 1.211 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.854 -1.243 1.623 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -7.362 -1.169 1.951 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.719 -0.215 3.024 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -8.067 -0.897 4.268 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.648 0.778 3.253 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.939 1.228 1.957 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.293 0.027 0.739 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.898 -0.084 -0.470 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.211 -0.080 -0.291 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.456 0.039 1.051 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.253 0.111 1.719 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.792 0.087 1.625 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.798 -0.045 0.693 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.516 -0.025 -0.283 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.991 0.244 2.826 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.187 0.150 1.045 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.120 -0.388 -0.035 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.586 -0.176 0.359 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.508 -0.735 -0.638 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.608 0.075 -1.873 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.893 0.914 -1.961 0.00 0.00 +0.175 C ATOM 29 O LIG 1 12.091 0.129 -1.894 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.930 -1.074 -1.131 0.00 0.00 +0.175 C ATOM 31 C LIG 1 10.848 -0.949 -0.049 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.940 -0.247 -2.564 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -4.218 -0.092 -1.228 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -5.187 -0.040 -0.920 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.846 -0.431 -3.080 0.00 0.00 -0.270 OA BRANCH 32 38 ATOM 36 C LIG 1 -6.068 1.962 -2.546 0.00 0.00 +0.045 C ATOM 37 C LIG 1 -6.127 0.749 -3.428 0.00 0.00 -0.033 A ATOM 38 C LIG 1 -5.133 -0.244 -3.440 0.00 0.00 +0.058 A ATOM 39 C LIG 1 -5.255 -1.299 -4.341 0.00 0.00 +0.127 A ATOM 40 N LIG 1 -6.306 -1.465 -5.180 0.00 0.00 -0.227 NA ATOM 41 C LIG 1 -7.264 -0.519 -5.128 0.00 0.00 +0.213 A ATOM 42 F LIG 1 -8.319 -0.658 -5.943 0.00 0.00 -0.184 F ATOM 43 C LIG 1 -7.222 0.583 -4.287 0.00 0.00 +0.063 A ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 9