REMARK Name = BDB063327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.507 -0.514 -0.542 0.00 0.00 +0.227 C ATOM 2 N LIG 1 0.482 -1.380 -0.125 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.845 -0.847 0.076 0.00 0.00 +0.165 C ATOM 4 C LIG 1 2.730 -2.079 0.294 0.00 0.00 +0.070 C ATOM 5 C LIG 1 1.880 -3.243 -0.185 0.00 0.00 +0.186 C ATOM 6 F LIG 1 2.211 -4.374 0.476 0.00 0.00 -0.244 F ATOM 7 C LIG 1 0.464 -2.808 0.141 0.00 0.00 +0.145 C ATOM 8 O LIG 1 -0.158 0.602 -0.953 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -2.031 -0.925 -0.574 0.00 0.00 +0.073 C ATOM 10 C LIG 1 -2.462 -1.724 0.702 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -3.091 -3.091 0.431 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -4.115 -2.996 -0.677 0.00 0.00 +0.249 C ATOM 13 F LIG 1 -5.075 -2.107 -0.318 0.00 0.00 -0.206 F ATOM 14 F LIG 1 -4.738 -4.190 -0.831 0.00 0.00 -0.206 F ATOM 15 C LIG 1 -3.509 -2.573 -2.002 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -2.211 -1.766 -1.872 0.00 0.00 +0.026 C BRANCH 9 21 ATOM 17 C LIG 1 -4.323 2.859 -0.470 0.00 0.00 +0.190 A ATOM 18 C LIG 1 -3.474 2.483 0.566 0.00 0.00 +0.168 A ATOM 19 F LIG 1 -3.306 3.253 1.651 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -2.758 1.282 0.516 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -2.868 0.394 -0.578 0.00 0.00 -0.027 A ATOM 22 C LIG 1 -3.713 0.787 -1.623 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -4.424 1.993 -1.559 0.00 0.00 +0.168 A ATOM 24 F LIG 1 -5.219 2.307 -2.594 0.00 0.00 -0.202 F BRANCH 17 26 ATOM 25 C LIG 1 -4.991 4.914 0.531 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -5.079 3.997 -0.551 0.00 0.00 -0.490 OA ENDBRANCH 17 26 ENDBRANCH 9 21 ENDBRANCH 1 9 BRANCH 3 27 ATOM 27 C LIG 1 1.878 0.040 1.337 0.00 0.00 +0.239 C ATOM 28 N LIG 1 2.957 0.787 1.681 0.00 0.00 -0.269 N ATOM 29 H LIG 1 2.846 1.210 2.596 0.00 0.00 +0.156 HD ATOM 30 O LIG 1 0.935 0.022 2.142 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 4.188 1.127 1.122 0.00 0.00 +0.126 A ATOM 32 N LIG 1 4.959 1.790 2.009 0.00 0.00 -0.229 NA ATOM 33 C LIG 1 6.181 2.167 1.570 0.00 0.00 +0.110 A ATOM 34 C LIG 1 6.640 1.912 0.290 0.00 0.00 +0.084 A ATOM 35 N LIG 1 7.897 2.450 0.244 0.00 0.00 -0.275 N ATOM 36 H LIG 1 8.541 2.460 -0.539 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 8.290 3.025 1.398 0.00 0.00 -0.180 NA ATOM 38 C LIG 1 5.852 1.244 -0.638 0.00 0.00 +0.032 A ATOM 39 C LIG 1 7.234 2.853 2.203 0.00 0.00 +0.162 A ATOM 40 C LIG 1 4.587 0.852 -0.182 0.00 0.00 +0.046 A ENDBRANCH 28 31 ENDBRANCH 3 27 TORSDOF 5