REMARK Name = BDB021036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.224 -4.121 -1.581 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -5.041 -3.120 -0.556 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -5.761 -3.105 0.150 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.781 -2.913 -0.046 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.713 -1.933 0.932 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.399 -1.629 1.500 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.993 -0.250 1.105 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.877 0.662 0.575 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.194 1.812 0.294 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.930 1.700 0.643 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.277 0.374 0.323 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.790 0.427 1.143 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.709 -0.869 1.102 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -2.808 -3.550 -0.436 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.477 -0.102 1.616 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.616 -0.169 0.765 0.00 0.00 +0.011 A ATOM 17 C LIG 1 2.826 -0.681 1.273 0.00 0.00 +0.072 A ATOM 18 N LIG 1 3.943 -0.781 0.534 0.00 0.00 -0.245 NA ATOM 19 C LIG 1 3.930 -0.382 -0.768 0.00 0.00 +0.092 A ATOM 20 C LIG 1 2.792 0.143 -1.364 0.00 0.00 +0.078 A ATOM 21 C LIG 1 2.876 -1.107 2.593 0.00 0.00 +0.028 A ATOM 22 C LIG 1 1.765 -1.040 3.433 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.633 0.242 -0.586 0.00 0.00 +0.031 A ATOM 24 C LIG 1 0.567 -0.535 2.946 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.207 -0.558 -1.449 0.00 0.00 +0.039 A ATOM 26 C LIG 1 6.430 -0.521 -0.806 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.379 -0.748 -1.756 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.807 -0.802 -1.564 0.00 0.00 +0.172 C ATOM 29 N LIG 1 6.867 -0.941 -2.984 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.548 -0.835 -2.794 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 2.749 0.611 -2.713 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.690 0.985 -3.811 0.00 0.00 -0.191 NA ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 33 ATOM 33 C LIG 1 -2.785 3.100 -0.346 0.00 0.00 +0.066 C ATOM 34 C LIG 1 -1.822 3.882 -1.268 0.00 0.00 +0.086 C ATOM 35 C LIG 1 -2.416 5.173 -0.663 0.00 0.00 +0.250 C ATOM 36 F LIG 1 -1.552 6.191 -0.461 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -3.477 5.686 -1.330 0.00 0.00 -0.206 F ATOM 38 C LIG 1 -2.777 4.334 0.583 0.00 0.00 +0.086 C ENDBRANCH 9 33 TORSDOF 4