REMARK Name = BDB064168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.880 1.308 -3.364 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.152 1.554 -2.671 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.131 1.313 -1.291 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.717 2.154 -0.489 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.541 2.926 -3.030 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.295 3.617 -3.613 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.154 2.651 -3.320 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.871 0.232 -1.982 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.117 1.159 -1.667 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.096 0.051 -2.943 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.415 -1.062 -3.356 0.00 0.00 -0.274 OA BRANCH 8 17 ATOM 12 C LIG 1 3.356 0.266 2.446 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.099 0.735 2.066 0.00 0.00 +0.132 A ATOM 14 F LIG 1 1.393 1.531 2.883 0.00 0.00 -0.205 F ATOM 15 C LIG 1 1.532 0.373 0.846 0.00 0.00 +0.044 A ATOM 16 C LIG 1 2.216 -0.472 -0.047 0.00 0.00 -0.021 A ATOM 17 C LIG 1 1.563 -0.890 -1.361 0.00 0.00 +0.104 C ATOM 18 C LIG 1 2.576 -1.495 -2.347 0.00 0.00 +0.027 C ATOM 19 C LIG 1 3.442 -2.536 -1.653 0.00 0.00 +0.007 C ATOM 20 C LIG 1 4.280 -1.880 -0.563 0.00 0.00 +0.035 C ATOM 21 C LIG 1 3.476 -0.973 0.338 0.00 0.00 -0.042 A ATOM 22 C LIG 1 4.038 -0.590 1.571 0.00 0.00 +0.016 A BRANCH 12 25 ATOM 23 C LIG 1 4.059 -1.635 4.955 0.00 0.00 +0.067 C ATOM 24 C LIG 1 4.275 -0.169 4.821 0.00 0.00 +0.053 A ATOM 25 C LIG 1 3.950 0.626 3.730 0.00 0.00 +0.044 A ATOM 26 S LIG 1 4.391 2.255 4.052 0.00 0.00 -0.075 S ATOM 27 C LIG 1 4.960 1.782 5.594 0.00 0.00 +0.156 A ATOM 28 N LIG 1 4.862 0.505 5.883 0.00 0.00 -0.252 NA ENDBRANCH 12 25 ENDBRANCH 8 17 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 -1.432 3.762 -5.026 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -0.685 4.301 -5.342 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -2.683 -0.073 -0.844 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -4.228 -0.247 -1.022 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -4.620 -0.283 -2.513 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -5.010 0.888 -0.332 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.686 -1.591 -0.408 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 N LIG 1 -2.282 -0.216 0.560 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -2.336 0.609 1.153 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -1.688 -1.339 1.077 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -1.451 -2.357 0.438 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 -1.345 -1.227 2.531 0.00 0.00 +0.187 C ATOM 41 C LIG 1 -1.556 -2.404 3.450 0.00 0.00 +0.053 C ATOM 42 C LIG 1 -0.162 -1.965 3.103 0.00 0.00 +0.053 C ATOM 43 F LIG 1 -1.595 0.018 3.117 0.00 0.00 -0.232 F ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 3 31 TORSDOF 8