REMARK Name = BDB023801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.701 -0.152 3.137 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.681 -0.007 2.078 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -3.994 -0.969 1.154 0.00 0.00 +0.149 A ATOM 4 C LIG 1 -5.021 -0.475 0.366 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -5.572 -1.324 -0.672 0.00 0.00 +0.264 A ATOM 6 N LIG 1 -4.970 -2.569 -0.682 0.00 0.00 -0.296 N ATOM 7 C LIG 1 -5.292 -3.620 -1.608 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -4.691 -4.855 -0.959 0.00 0.00 +0.029 C ATOM 9 C LIG 1 -3.482 -4.322 -0.194 0.00 0.00 +0.076 C ATOM 10 C LIG 1 -3.914 -2.930 0.157 0.00 0.00 +0.115 A ATOM 11 O LIG 1 -6.461 -0.978 -1.441 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -5.322 0.839 0.812 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -3.381 -2.181 1.076 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -4.476 1.097 1.877 0.00 0.00 +0.097 A BRANCH 12 15 ATOM 15 C LIG 1 -6.294 1.797 0.322 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.256 2.356 1.170 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -7.302 2.015 2.469 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -8.188 3.266 0.679 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -9.095 3.796 1.516 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -8.181 3.635 -0.666 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -7.237 3.067 -1.531 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -6.286 2.164 -1.031 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -7.187 3.385 -2.976 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -6.135 3.418 -3.596 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -8.388 3.629 -3.590 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -8.332 3.668 -4.603 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -9.230 3.199 -3.221 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -9.100 4.566 -1.074 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -8.861 4.884 -1.969 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 ENDBRANCH 1 2 BRANCH 1 32 ATOM 30 N LIG 1 -0.700 -0.940 2.018 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.315 -1.727 1.788 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.298 0.138 2.647 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -0.785 1.238 2.833 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 2.893 -0.208 1.266 0.00 0.00 +0.126 A ATOM 35 N LIG 1 3.273 -1.321 0.614 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.350 -2.294 0.459 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.763 -3.409 -0.168 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.040 -2.212 0.905 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.039 -3.537 0.666 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 0.636 -1.042 1.553 0.00 0.00 +0.060 A ATOM 41 C LIG 1 1.588 -0.035 1.735 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 5.135 -0.633 3.049 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.159 0.456 1.974 0.00 0.00 +0.086 C ATOM 44 N LIG 1 3.809 0.839 1.469 0.00 0.00 -0.310 N ATOM 45 C LIG 1 3.860 1.661 0.230 0.00 0.00 +0.122 C ATOM 46 C LIG 1 5.265 2.240 -0.034 0.00 0.00 +0.103 C ATOM 47 N LIG 1 6.346 1.233 -0.154 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 6.134 0.122 0.815 0.00 0.00 +0.106 C BRANCH 47 49 ATOM 49 C LIG 1 6.484 0.752 -1.538 0.00 0.00 +0.092 C BRANCH 49 50 ATOM 50 C LIG 1 7.823 0.074 -1.904 0.00 0.00 +0.054 C BRANCH 50 51 ATOM 51 C LIG 1 7.941 -1.369 -1.400 0.00 0.00 +0.162 C BRANCH 51 52 ATOM 52 O LIG 1 9.013 -2.044 -2.056 0.00 0.00 -0.395 OA ATOM 53 H LIG 1 9.801 -1.476 -1.935 0.00 0.00 +0.209 HD ENDBRANCH 51 52 ENDBRANCH 50 51 BRANCH 50 54 ATOM 54 C LIG 1 9.021 0.919 -1.455 0.00 0.00 +0.162 C BRANCH 54 55 ATOM 55 O LIG 1 10.242 0.369 -1.968 0.00 0.00 -0.395 OA ATOM 56 H LIG 1 10.303 0.638 -2.909 0.00 0.00 +0.209 HD ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 1 32 TORSDOF 13