REMARK Name = BDB041822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.786 -0.258 0.138 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.692 0.118 -1.053 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.151 -0.393 -0.861 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.113 0.312 -1.187 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.309 -1.735 -0.433 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.199 -2.337 0.188 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.033 -3.635 0.679 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.032 -3.669 1.605 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.390 -2.512 1.449 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.043 -1.666 0.534 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.806 1.055 0.146 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.449 0.860 0.440 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.307 -0.139 -0.199 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.328 -0.946 -1.157 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.676 -0.764 -1.457 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.408 0.235 -0.818 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.595 2.165 0.802 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 3.554 1.305 2.975 0.00 0.00 +0.243 C ATOM 19 N LIG 1 2.662 2.086 2.262 0.00 0.00 -0.296 N ATOM 20 C LIG 1 1.844 3.035 3.001 0.00 0.00 +0.132 C ATOM 21 O LIG 1 3.693 1.364 4.196 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 3.890 -0.913 2.119 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.385 0.330 2.223 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.754 0.820 1.816 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.773 -0.242 1.660 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.313 -0.604 2.975 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 7.911 0.087 0.762 0.00 0.00 +0.108 C ATOM 28 C LIG 1 7.434 0.372 -0.673 0.00 0.00 +0.181 C ATOM 29 O LIG 1 7.614 1.804 -0.483 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.348 1.560 0.747 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.635 -4.857 0.272 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.182 -5.001 -1.008 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.753 -6.215 -1.393 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.766 -7.293 -0.507 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.181 -7.169 0.752 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.606 -5.958 1.139 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.687 1.542 -1.427 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -2.882 1.774 -2.397 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.921 2.565 -0.519 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -2.932 2.397 0.696 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.173 3.920 -1.138 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -3.127 3.998 -2.492 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -3.349 5.228 -3.026 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -3.621 6.335 -2.231 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -3.644 6.133 -0.871 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -3.418 4.943 -0.299 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -3.309 5.415 -4.539 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -4.553 5.415 -5.099 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -2.597 4.462 -5.195 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -2.747 6.608 -4.895 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.688 -2.196 -0.236 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.471 -2.372 -1.532 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12