REMARK Name = BDB018071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.534 -0.478 0.352 0.00 0.00 -0.270 N ATOM 2 C LIG 1 0.721 -0.242 1.470 0.00 0.00 +0.225 C ATOM 3 O LIG 1 0.962 0.429 2.464 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.565 -1.038 1.308 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.813 -0.182 1.599 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.507 -0.034 0.214 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.204 1.301 0.054 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.571 1.092 -0.138 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.465 2.128 -0.304 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.947 3.423 -0.276 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.572 3.656 -0.089 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.010 4.763 -0.476 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.854 -0.264 -0.149 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.761 -0.680 -0.303 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.686 2.587 0.077 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.390 -0.246 -0.730 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.702 -1.031 0.011 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.673 -2.252 -0.013 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.594 -1.353 -0.184 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.883 -1.386 -0.564 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -2.702 -0.621 2.753 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.931 -1.962 3.091 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.344 -2.938 2.381 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.775 -2.308 4.150 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.044 -3.962 4.552 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -4.412 -1.316 4.891 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -4.203 0.024 4.570 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.358 0.367 3.512 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.482 0.952 -0.287 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.717 1.467 0.757 0.00 0.00 +0.015 A ATOM 31 C LIG 1 3.418 0.990 0.973 0.00 0.00 +0.024 A ATOM 32 C LIG 1 2.853 0.009 0.144 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.635 -0.475 -0.920 0.00 0.00 +0.024 A ATOM 34 C LIG 1 4.937 -0.007 -1.140 0.00 0.00 +0.015 A BRANCH 29 37 ATOM 35 C LIG 1 9.216 1.131 -0.947 0.00 0.00 +0.132 C ATOM 36 N LIG 1 7.912 0.594 -0.601 0.00 0.00 -0.304 N ATOM 37 C LIG 1 6.842 1.485 -0.519 0.00 0.00 +0.246 C ATOM 38 O LIG 1 6.958 2.702 -0.651 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 7.906 -0.749 -0.037 0.00 0.00 +0.132 C ENDBRANCH 29 37 ENDBRANCH 1 32 BRANCH 16 40 ATOM 40 C LIG 1 -1.640 -0.226 -2.162 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.384 -1.386 -2.746 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.800 -1.234 -3.249 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.676 -1.394 -4.229 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 5