REMARK Name = BDB061293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 1.659 -0.142 0.00 0.00 +0.131 A ATOM 2 C LIG 1 0.143 2.544 0.681 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.231 2.725 0.504 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.916 2.042 -0.511 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -1.208 1.166 -1.339 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.168 0.982 -1.163 0.00 0.00 +0.048 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.305 2.258 -0.614 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -3.690 2.939 0.020 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -4.121 1.889 -1.647 0.00 0.00 +0.304 C ATOM 10 N LIG 1 -5.460 2.023 -1.416 0.00 0.00 -0.295 N ATOM 11 H LIG 1 -5.988 1.682 -2.211 0.00 0.00 +0.151 HD ATOM 12 O LIG 1 -3.769 1.468 -2.744 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -6.149 2.022 -0.143 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 C LIG 1 -6.518 0.629 0.280 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -5.624 -0.169 0.984 0.00 0.00 +0.116 A ATOM 16 N LIG 1 -5.894 -1.429 1.397 0.00 0.00 -0.251 NA ATOM 17 C LIG 1 -7.107 -1.960 1.075 0.00 0.00 +0.144 A ATOM 18 C LIG 1 -8.057 -1.229 0.359 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -7.756 0.071 -0.043 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -7.456 -3.372 1.528 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -8.352 -3.379 2.559 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -6.392 -4.109 1.955 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -8.041 -4.110 0.537 0.00 0.00 -0.164 F ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 O LIG 1 2.192 1.543 0.027 0.00 0.00 -0.437 OA BRANCH 24 29 ATOM 25 C LIG 1 6.713 -0.752 -0.373 0.00 0.00 +0.031 A ATOM 26 C LIG 1 5.782 -1.594 0.269 0.00 0.00 +0.051 A ATOM 27 C LIG 1 4.455 -1.243 0.522 0.00 0.00 +0.080 A ATOM 28 C LIG 1 4.012 0.011 0.107 0.00 0.00 +0.062 A ATOM 29 C LIG 1 2.672 0.285 0.392 0.00 0.00 +0.231 A ATOM 30 N LIG 1 1.845 -0.561 1.038 0.00 0.00 -0.201 NA ATOM 31 C LIG 1 2.387 -1.731 1.379 0.00 0.00 +0.225 A ATOM 32 C LIG 1 4.902 0.881 -0.551 0.00 0.00 +0.017 A ATOM 33 N LIG 1 3.651 -2.114 1.152 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 6.224 0.495 -0.786 0.00 0.00 +0.024 A BRANCH 25 36 ATOM 35 C LIG 1 8.549 -2.358 0.019 0.00 0.00 +0.129 C ATOM 36 N LIG 1 8.033 -1.149 -0.622 0.00 0.00 -0.336 N ATOM 37 C LIG 1 9.031 -0.132 -0.947 0.00 0.00 +0.129 C ENDBRANCH 25 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 7