REMARK Name = BDB022537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.118 0.453 -0.520 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.975 -0.940 -0.324 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.716 -1.522 -0.499 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.383 -0.737 -0.857 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.254 0.647 -1.055 0.00 0.00 -0.013 A ATOM 6 C LIG 1 1.014 1.230 -0.881 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.120 -1.690 0.042 0.00 0.00 -0.326 N ATOM 8 C LIG 1 3.526 -2.702 -0.967 0.00 0.00 +0.120 C ATOM 9 C LIG 1 3.426 -4.146 -0.426 0.00 0.00 +0.103 C ATOM 10 N LIG 1 4.217 -4.376 0.803 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 3.777 -5.593 1.478 0.00 0.00 +0.105 C ATOM 12 C LIG 1 4.181 -3.201 1.704 0.00 0.00 +0.103 C ATOM 13 C LIG 1 3.027 -2.210 1.427 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -1.421 1.465 -1.427 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.419 2.282 -2.566 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -0.342 2.328 -3.366 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -2.527 3.051 -2.918 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -3.675 3.019 -2.129 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -3.719 2.216 -0.984 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -2.589 1.448 -0.644 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 -4.957 2.173 -0.113 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -5.548 0.837 -0.032 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -6.620 0.759 0.969 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -7.616 -0.288 0.438 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -6.946 -0.815 -0.831 0.00 0.00 +0.020 C ATOM 26 C LIG 1 -6.115 0.367 -1.295 0.00 0.00 +0.085 C BRANCH 24 27 ATOM 27 C LIG 1 -7.995 -1.383 1.456 0.00 0.00 -0.013 C ATOM 28 C LIG 1 -8.900 -2.448 0.829 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -8.699 -0.784 2.679 0.00 0.00 +0.007 C ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 3.863 2.249 -0.507 0.00 0.00 +0.250 C ATOM 31 N LIG 1 3.424 0.961 -0.333 0.00 0.00 -0.280 N ATOM 32 H LIG 1 4.075 0.212 -0.095 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 3.215 3.227 -0.855 0.00 0.00 -0.270 OA BRANCH 30 37 ATOM 34 C LIG 1 8.006 2.893 -0.172 0.00 0.00 +0.215 A ATOM 35 N LIG 1 7.366 3.224 -1.310 0.00 0.00 -0.221 NA ATOM 36 C LIG 1 6.030 3.002 -1.344 0.00 0.00 +0.128 A ATOM 37 C LIG 1 5.310 2.442 -0.295 0.00 0.00 +0.067 A ATOM 38 C LIG 1 5.984 2.133 0.890 0.00 0.00 +0.073 A ATOM 39 C LIG 1 7.370 2.355 0.936 0.00 0.00 +0.080 A BRANCH 38 40 ATOM 40 C LIG 1 5.275 1.584 2.091 0.00 0.00 +0.418 C ATOM 41 F LIG 1 4.988 0.262 1.951 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.014 1.674 3.233 0.00 0.00 -0.166 F ATOM 43 F LIG 1 4.102 2.209 2.369 0.00 0.00 -0.166 F ENDBRANCH 38 40 BRANCH 34 45 ATOM 44 C LIG 1 9.947 3.664 -1.225 0.00 0.00 +0.279 C ATOM 45 O LIG 1 9.367 3.087 -0.059 0.00 0.00 -0.480 OA ENDBRANCH 34 45 ENDBRANCH 30 37 ENDBRANCH 1 31 TORSDOF 9