REMARK Name = BDB019398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.067 2.434 2.843 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.248 2.127 2.249 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.408 1.029 1.426 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.465 0.242 1.290 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 2.301 2.891 2.907 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.705 3.214 4.275 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.232 3.438 3.966 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.575 2.060 0.955 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.109 1.150 0.942 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.001 3.020 1.762 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.174 4.224 1.597 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.275 2.435 -0.249 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -4.171 -1.059 -1.946 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -2.853 -0.730 -2.286 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -2.246 0.407 -1.747 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -2.949 1.238 -0.863 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.264 0.902 -0.516 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -4.871 -0.235 -1.055 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -4.988 -3.766 -0.410 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -5.165 -3.441 -1.850 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -4.796 -2.263 -2.485 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -5.195 -2.355 -4.153 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -5.810 -3.931 -3.903 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -5.746 -4.394 -2.675 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.862 2.106 5.163 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.489 1.315 4.736 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.777 0.803 0.716 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 2.762 -0.473 -0.014 0.00 0.00 -0.281 N ATOM 29 C LIG 1 1.991 -0.759 -1.131 0.00 0.00 +0.248 C ATOM 30 O LIG 1 1.281 -0.028 -1.790 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 2.159 -2.189 -1.407 0.00 0.00 +0.043 A ATOM 32 C LIG 1 2.965 -2.735 -0.410 0.00 0.00 -0.018 A ATOM 33 C LIG 1 3.285 -4.080 -0.427 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.775 -4.862 -1.471 0.00 0.00 +0.020 A ATOM 35 C LIG 1 1.960 -4.291 -2.467 0.00 0.00 +0.042 A ATOM 36 CL LIG 1 1.348 -5.288 -3.730 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 1.637 -2.938 -2.445 0.00 0.00 +0.033 A ATOM 38 C LIG 1 3.337 -1.675 0.571 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.321 2.011 -0.094 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.673 1.694 -0.745 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.367 2.614 -1.125 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8