REMARK Name = BDB030703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.925 -1.613 -0.498 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.431 -0.567 0.322 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.069 -0.474 0.617 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.172 -1.422 0.099 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.653 -2.458 -0.712 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.019 -2.549 -1.004 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.159 -3.490 -2.189 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.742 -3.849 -2.198 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.931 -2.843 -2.914 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.710 -1.504 -2.173 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.312 -1.655 -0.757 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.039 -2.714 -0.018 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.215 -4.018 -0.827 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.211 -1.322 0.405 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.705 -0.329 1.188 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.016 -0.488 1.299 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.372 -1.597 0.579 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.242 -2.138 0.005 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.740 -2.080 0.466 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.649 -1.319 1.168 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.291 -0.502 1.654 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.042 -3.066 -0.197 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 7.071 -1.572 1.130 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.752 -0.980 -0.105 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.721 0.555 -0.102 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.384 1.121 -1.284 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.941 2.513 -1.518 0.00 0.00 +0.112 C ATOM 28 C LIG 1 8.918 3.273 -2.425 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.215 3.431 -1.833 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.535 2.392 -0.899 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.861 1.049 -1.227 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.409 0.337 0.797 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.337 0.070 0.467 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.216 1.485 1.524 0.00 0.00 +0.252 C ATOM 35 O LIG 1 -2.158 1.991 1.869 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.441 2.219 1.861 0.00 0.00 +0.085 A ATOM 37 C LIG 1 -5.501 1.705 2.591 0.00 0.00 +0.160 A ATOM 38 N LIG 1 -6.617 2.452 2.833 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -6.622 3.708 2.358 0.00 0.00 +0.207 A ATOM 40 N LIG 1 -5.622 4.315 1.705 0.00 0.00 -0.228 NA ATOM 41 C LIG 1 -4.540 3.542 1.471 0.00 0.00 +0.128 A BRANCH 37 42 ATOM 42 C LIG 1 -5.445 0.297 3.148 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -5.654 -0.644 2.182 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -6.380 0.048 4.108 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -4.250 -0.011 3.722 0.00 0.00 -0.164 F ENDBRANCH 37 42 BRANCH 39 46 ATOM 46 S LIG 1 -8.076 4.672 2.715 0.00 0.00 +0.022 S ATOM 47 O LIG 1 -9.410 3.708 2.462 0.00 0.00 -0.154 OA ATOM 48 C LIG 1 -7.988 5.844 1.345 0.00 0.00 +0.115 C ENDBRANCH 39 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11