REMARK Name = BDB052110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 -0.171 0.045 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.617 -0.014 1.135 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.520 0.908 1.085 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.800 1.247 2.554 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.285 0.030 3.316 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.930 -0.394 2.506 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.209 0.378 -1.038 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.738 0.331 0.391 0.00 0.00 +0.099 A ATOM 9 S LIG 1 2.140 -1.347 0.453 0.00 0.00 -0.078 S ATOM 10 C LIG 1 3.532 -1.051 -0.498 0.00 0.00 +0.075 A ATOM 11 C LIG 1 3.629 0.298 -0.773 0.00 0.00 +0.079 A ATOM 12 N LIG 1 2.601 1.077 -0.275 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 4.681 0.874 -1.600 0.00 0.00 +0.009 A ATOM 14 C LIG 1 6.066 0.781 -1.274 0.00 0.00 -0.006 A ATOM 15 C LIG 1 7.010 1.323 -2.186 0.00 0.00 +0.018 A ATOM 16 C LIG 1 8.386 1.231 -1.914 0.00 0.00 +0.011 A ATOM 17 C LIG 1 8.850 0.634 -0.744 0.00 0.00 +0.001 A ATOM 18 C LIG 1 7.943 0.123 0.175 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.557 1.954 -3.354 0.00 0.00 +0.131 A ATOM 20 F LIG 1 7.439 2.475 -4.222 0.00 0.00 -0.205 F ATOM 21 C LIG 1 5.205 2.070 -3.648 0.00 0.00 +0.039 A ATOM 22 C LIG 1 6.572 0.197 -0.085 0.00 0.00 +0.009 A ATOM 23 C LIG 1 4.269 1.533 -2.773 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -2.715 -1.044 0.204 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -2.620 -2.322 -0.668 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -3.935 -3.120 -0.644 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -4.220 -3.697 0.745 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -3.030 -3.904 1.513 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -1.946 -4.370 0.717 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -1.478 -3.261 -0.225 0.00 0.00 +0.034 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.496 0.634 0.594 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -3.803 -0.183 -0.279 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.680 0.155 -1.227 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.380 0.535 1.816 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.491 1.618 -0.085 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -4.819 2.535 -1.109 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -5.563 3.469 1.554 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.276 2.350 0.943 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.483 1.676 1.688 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7