REMARK Name = BDB034626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.261 0.817 -0.499 0.00 0.00 +0.267 C ATOM 2 N LIG 1 -0.700 -0.095 -0.027 0.00 0.00 -0.292 N ATOM 3 O LIG 1 0.399 1.085 -1.697 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.730 -0.604 -0.959 0.00 0.00 +0.091 C ATOM 5 C LIG 1 -2.695 0.511 -1.395 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -3.801 -0.024 -2.317 0.00 0.00 +0.091 C ATOM 7 C LIG 1 -3.238 -0.941 -3.420 0.00 0.00 +0.093 C ATOM 8 N LIG 1 -2.263 -1.942 -2.977 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 -1.878 -2.427 -3.787 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.176 -1.337 -2.202 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 -4.914 -0.690 -1.504 0.00 0.00 +0.220 C ATOM 12 N LIG 1 -5.782 0.143 -0.825 0.00 0.00 -0.295 N ATOM 13 C LIG 1 -6.881 -0.417 -0.038 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -7.778 0.769 0.285 0.00 0.00 +0.266 C ATOM 15 F LIG 1 -8.781 0.874 -0.619 0.00 0.00 -0.204 F ATOM 16 F LIG 1 -8.334 0.682 1.508 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -6.862 1.972 0.177 0.00 0.00 +0.096 C ATOM 18 C LIG 1 -5.950 1.581 -0.974 0.00 0.00 +0.114 C ATOM 19 O LIG 1 -5.026 -1.912 -1.409 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 21 ATOM 20 C LIG 1 2.583 1.430 0.195 0.00 0.00 +0.059 A ATOM 21 C LIG 1 1.200 1.498 0.443 0.00 0.00 +0.146 A ATOM 22 N LIG 1 0.627 2.216 1.448 0.00 0.00 -0.248 NA ATOM 23 C LIG 1 1.478 2.853 2.283 0.00 0.00 +0.115 A ATOM 24 C LIG 1 2.870 2.816 2.196 0.00 0.00 -0.024 A ATOM 25 C LIG 1 3.404 2.079 1.125 0.00 0.00 +0.030 A BRANCH 24 26 ATOM 26 C LIG 1 3.755 3.563 3.161 0.00 0.00 +0.021 C ATOM 27 C LIG 1 3.610 3.357 4.651 0.00 0.00 +0.009 C ATOM 28 C LIG 1 4.820 2.826 3.941 0.00 0.00 +0.009 C ENDBRANCH 24 26 BRANCH 20 29 ATOM 29 N LIG 1 3.119 0.647 -0.861 0.00 0.00 -0.339 N ATOM 30 H LIG 1 2.479 0.682 -1.667 0.00 0.00 +0.146 HD BRANCH 29 33 ATOM 31 C LIG 1 4.944 -1.566 -1.373 0.00 0.00 +0.121 C ATOM 32 C LIG 1 4.711 -0.439 -2.405 0.00 0.00 +0.054 C ATOM 33 C LIG 1 4.501 0.541 -1.229 0.00 0.00 +0.075 C ATOM 34 C LIG 1 5.273 -0.459 -0.342 0.00 0.00 +0.054 C BRANCH 31 36 ATOM 35 C LIG 1 6.192 -3.555 -0.777 0.00 0.00 +0.194 C ATOM 36 O LIG 1 6.012 -2.481 -1.690 0.00 0.00 -0.380 OA ENDBRANCH 31 36 ENDBRANCH 29 33 ENDBRANCH 20 29 ENDBRANCH 1 21 BRANCH 2 37 ATOM 37 C LIG 1 -0.782 -0.553 1.371 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 C LIG 1 -0.115 -1.912 1.680 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.908 -3.111 1.162 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.339 -1.989 1.218 0.00 0.00 +0.009 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9