REMARK Name = BDB018123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.469 -3.355 -0.030 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.036 -2.418 0.902 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -0.744 -1.185 1.242 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -0.235 -0.567 2.548 0.00 0.00 +0.030 C ATOM 5 C LIG 1 1.286 -0.280 2.503 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.019 -1.351 1.674 0.00 0.00 +0.030 C ATOM 7 C LIG 1 1.232 -2.653 1.584 0.00 0.00 +0.108 C ATOM 8 O LIG 1 0.074 -4.453 -0.159 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.520 1.185 2.090 0.00 0.00 +0.166 C ATOM 10 O LIG 1 0.812 2.108 2.532 0.00 0.00 -0.292 OA BRANCH 9 11 ATOM 11 C LIG 1 2.631 1.562 1.181 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.942 1.116 1.397 0.00 0.00 +0.026 A ATOM 13 C LIG 1 4.955 1.477 0.494 0.00 0.00 +0.059 A ATOM 14 C LIG 1 4.650 2.295 -0.610 0.00 0.00 +0.015 A ATOM 15 C LIG 1 3.349 2.779 -0.791 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.342 2.416 0.105 0.00 0.00 +0.011 A BRANCH 13 17 ATOM 17 C LIG 1 6.334 0.985 0.757 0.00 0.00 +0.337 C ATOM 18 O LIG 1 6.685 0.362 1.746 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 7.204 1.302 -0.220 0.00 0.00 -0.477 OA ATOM 20 H LIG 1 8.072 0.975 0.107 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 21 ATOM 21 C LIG 1 -1.584 -2.951 -0.981 0.00 0.00 +0.099 C BRANCH 21 22 ATOM 22 C LIG 1 -1.007 -2.196 -2.198 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -0.441 -3.187 -3.225 0.00 0.00 +0.008 C BRANCH 22 24 ATOM 24 C LIG 1 -2.083 -1.323 -2.860 0.00 0.00 +0.078 C BRANCH 24 32 ATOM 25 C LIG 1 -5.194 0.516 0.741 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -4.207 1.603 0.409 0.00 0.00 -0.022 A ATOM 27 C LIG 1 -3.205 1.393 -0.557 0.00 0.00 +0.081 A ATOM 28 C LIG 1 -2.297 2.429 -0.826 0.00 0.00 +0.068 A ATOM 29 C LIG 1 -1.245 2.175 -1.828 0.00 0.00 +0.259 A ATOM 30 N LIG 1 -1.300 0.953 -2.448 0.00 0.00 -0.310 N ATOM 31 H LIG 1 -0.585 0.782 -3.142 0.00 0.00 +0.170 HD ATOM 32 C LIG 1 -2.221 -0.007 -2.127 0.00 0.00 +0.111 A ATOM 33 O LIG 1 -0.358 2.989 -2.067 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -2.364 3.658 -0.164 0.00 0.00 +0.053 A ATOM 35 C LIG 1 -3.364 3.849 0.779 0.00 0.00 +0.125 A ATOM 36 F LIG 1 -3.453 5.023 1.420 0.00 0.00 -0.205 F ATOM 37 N LIG 1 -3.134 0.154 -1.226 0.00 0.00 -0.233 NA ATOM 38 C LIG 1 -4.277 2.839 1.077 0.00 0.00 +0.043 A ENDBRANCH 24 32 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8