REMARK Name = BDB040190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.712 -1.680 0.199 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -2.328 -1.480 0.052 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.795 -0.203 -0.067 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.580 0.897 -0.038 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.905 0.749 0.129 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.488 -0.512 0.240 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.414 0.017 -0.222 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.607 -0.922 -0.206 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.581 -2.129 -0.046 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.859 -0.181 -0.417 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.151 -0.668 -0.486 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.186 0.253 -0.698 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.881 1.631 -0.829 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.560 2.111 -0.753 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.555 1.172 -0.545 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.078 1.369 -0.417 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.238 3.574 -0.895 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.329 4.373 -1.028 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.453 3.822 -1.980 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.543 4.056 0.173 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.625 -0.211 -0.777 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.375 0.282 0.378 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.977 -0.129 1.222 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.829 0.077 0.246 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.435 1.177 -0.671 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.580 2.085 0.567 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.496 0.820 1.443 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.264 -1.361 0.057 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.347 -3.178 0.349 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.762 -3.406 -0.316 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -5.026 -3.813 -1.605 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.836 -4.228 -0.720 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.233 -3.563 1.840 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -2.240 -5.903 2.326 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.675 -5.978 2.397 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.580 -4.969 2.184 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -5.792 -5.452 2.370 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -5.681 -6.786 2.682 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.405 -7.086 2.696 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -4.755 1.869 0.149 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -5.373 1.790 0.953 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.097 3.178 0.111 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 -3.696 3.570 -1.317 0.00 0.00 +0.054 C BRANCH 43 44 ATOM 44 C LIG 1 -3.118 4.963 -1.372 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -3.909 6.053 -1.742 0.00 0.00 +0.023 A ATOM 46 C LIG 1 -3.334 7.315 -1.759 0.00 0.00 +0.111 A ATOM 47 N LIG 1 -2.046 7.560 -1.435 0.00 0.00 -0.263 NA ATOM 48 C LIG 1 -1.299 6.493 -1.081 0.00 0.00 +0.111 A ATOM 49 C LIG 1 -1.783 5.194 -1.032 0.00 0.00 +0.023 A ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 12