REMARK Name = BDB003490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.921 0.771 -0.573 0.00 0.00 +0.098 C ATOM 2 N LIG 1 -0.016 -0.379 -0.363 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -0.717 -1.506 -0.047 0.00 0.00 +0.182 C ATOM 4 N LIG 1 -0.362 -2.657 0.424 0.00 0.00 -0.254 NA ATOM 5 C LIG 1 -1.681 -3.365 0.572 0.00 0.00 +0.167 C ATOM 6 C LIG 1 -2.785 -2.267 0.524 0.00 0.00 +0.102 C ATOM 7 N LIG 1 -2.049 -1.245 -0.192 0.00 0.00 -0.296 N ATOM 8 C LIG 1 -2.322 0.177 -0.231 0.00 0.00 +0.131 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.817 1.260 -2.027 0.00 0.00 +0.059 C BRANCH 9 13 ATOM 10 C LIG 1 -3.359 4.666 -2.856 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -3.539 3.466 -3.545 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -2.713 2.369 -3.277 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.692 2.457 -2.320 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -1.497 3.672 -1.654 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.330 4.762 -1.918 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 16 C LIG 1 -5.137 5.770 -3.979 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -4.106 5.800 -3.004 0.00 0.00 -0.495 OA ENDBRANCH 10 17 ENDBRANCH 9 13 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 C LIG 1 1.339 -0.138 0.105 0.00 0.00 +0.127 C BRANCH 18 19 ATOM 19 C LIG 1 2.342 -1.129 -0.497 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 N LIG 1 3.699 -0.907 -0.022 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.095 -1.590 0.610 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 4.479 0.112 -0.513 0.00 0.00 +0.244 C ATOM 23 O LIG 1 4.110 0.913 -1.361 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 5.853 0.190 0.039 0.00 0.00 +0.038 A ATOM 25 C LIG 1 6.907 0.480 -0.832 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.214 0.550 -0.340 0.00 0.00 +0.021 A ATOM 27 BR LIG 1 9.598 0.911 -1.591 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 8.483 0.339 1.022 0.00 0.00 -0.036 A ATOM 29 C LIG 1 9.877 0.395 1.585 0.00 0.00 +0.045 C ATOM 30 C LIG 1 7.409 0.064 1.885 0.00 0.00 +0.005 A ATOM 31 C LIG 1 6.101 -0.012 1.400 0.00 0.00 +0.013 A ENDBRANCH 22 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 6 32 ATOM 32 C LIG 1 -3.225 -1.831 1.929 0.00 0.00 +0.059 C BRANCH 32 33 ATOM 33 C LIG 1 -4.038 -2.877 2.655 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -3.481 -3.602 3.718 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.231 -4.577 4.380 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.543 -4.834 3.987 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.108 -4.114 2.936 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.360 -3.140 2.273 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 9