REMARK Name = BDB022836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.212 -0.988 -2.392 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.312 -0.033 -1.186 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.099 1.257 -1.515 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.589 0.873 -1.455 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.649 -0.368 -0.541 0.00 0.00 +0.119 C ATOM 6 C LIG 1 -1.200 -0.628 -0.075 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.656 -0.233 0.504 0.00 0.00 -0.339 N ATOM 8 C LIG 1 -4.991 -0.569 0.349 0.00 0.00 +0.090 A ATOM 9 C LIG 1 -5.634 -0.341 1.572 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -7.013 -0.630 1.701 0.00 0.00 +0.126 A ATOM 11 N LIG 1 -7.697 -1.119 0.641 0.00 0.00 -0.237 NA ATOM 12 C LIG 1 -7.054 -1.302 -0.534 0.00 0.00 +0.153 A ATOM 13 C LIG 1 -4.653 0.200 2.449 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -5.712 -1.044 -0.745 0.00 0.00 +0.165 A ATOM 15 F LIG 1 -5.154 -1.222 -1.948 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -3.464 0.283 1.760 0.00 0.00 +0.087 A BRANCH 10 17 ATOM 17 N LIG 1 -7.724 -0.452 2.877 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -7.181 -0.563 3.720 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -8.600 -0.961 2.835 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 -0.745 1.812 -2.772 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -1.423 1.483 -3.400 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -3.049 0.568 -2.781 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -3.968 0.245 -2.704 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 1.105 0.329 -0.674 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 1.946 -0.865 -0.202 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 3.255 -0.416 0.402 0.00 0.00 -0.045 A ATOM 27 C LIG 1 4.358 -0.138 -0.422 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.576 0.290 0.091 0.00 0.00 +0.073 A ATOM 29 C LIG 1 5.689 0.452 1.487 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.916 0.885 2.000 0.00 0.00 +0.028 A ATOM 31 C LIG 1 7.970 1.140 1.129 0.00 0.00 +0.058 A ATOM 32 C LIG 1 7.774 0.949 -0.237 0.00 0.00 +0.131 A ATOM 33 BR LIG 1 9.628 1.720 1.840 0.00 0.00 -0.047 Br ATOM 34 C LIG 1 4.593 0.184 2.323 0.00 0.00 +0.010 A ATOM 35 N LIG 1 6.598 0.535 -0.749 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 3.382 -0.246 1.782 0.00 0.00 +0.004 A BRANCH 32 37 ATOM 37 N LIG 1 8.765 1.217 -1.181 0.00 0.00 -0.342 N ATOM 38 H LIG 1 9.643 0.769 -0.945 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 8.407 0.934 -2.090 0.00 0.00 +0.144 HD ENDBRANCH 32 37 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8