REMARK Name = BDB051938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.574 -1.520 1.031 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -2.466 -1.997 2.148 0.00 0.00 +0.121 C ATOM 3 N LIG 1 -2.499 -1.098 3.315 0.00 0.00 -0.312 NA ATOM 4 H LIG 1 -3.007 -0.254 3.047 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 -1.132 -0.748 3.707 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.384 -0.001 2.591 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -0.581 -0.621 1.221 0.00 0.00 -0.030 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 0.379 -0.196 0.180 0.00 0.00 -0.021 A ATOM 9 C LIG 1 0.577 1.164 -0.090 0.00 0.00 +0.008 A ATOM 10 C LIG 1 1.481 1.575 -1.073 0.00 0.00 +0.004 A ATOM 11 C LIG 1 2.220 0.633 -1.798 0.00 0.00 -0.047 A ATOM 12 C LIG 1 2.035 -0.726 -1.521 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.130 -1.135 -0.537 0.00 0.00 +0.008 A BRANCH 11 14 ATOM 14 C LIG 1 3.209 1.075 -2.847 0.00 0.00 +0.038 C BRANCH 14 15 ATOM 15 C LIG 1 4.416 1.819 -2.275 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 5.280 0.948 -1.363 0.00 0.00 +0.229 C BRANCH 16 17 ATOM 17 O LIG 1 6.392 1.746 -0.929 0.00 0.00 -0.488 OA BRANCH 17 18 ATOM 18 C LIG 1 7.172 1.050 -0.042 0.00 0.00 +0.177 A ATOM 19 C LIG 1 7.128 1.346 1.324 0.00 0.00 +0.120 A ATOM 20 CL LIG 1 6.040 2.536 1.947 0.00 0.00 -0.077 Cl ATOM 21 C LIG 1 7.975 0.661 2.199 0.00 0.00 +0.145 A ATOM 22 F LIG 1 7.952 0.923 3.514 0.00 0.00 -0.204 F ATOM 23 C LIG 1 8.867 -0.304 1.729 0.00 0.00 +0.043 A ATOM 24 C LIG 1 8.922 -0.586 0.363 0.00 0.00 +0.045 A ATOM 25 C LIG 1 8.081 0.097 -0.512 0.00 0.00 +0.166 A ATOM 26 F LIG 1 8.159 -0.172 -1.824 0.00 0.00 -0.202 F ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.388 -1.490 -1.310 0.00 0.00 -0.290 N ATOM 28 C LIG 1 -1.828 -2.216 -0.264 0.00 0.00 +0.245 C ATOM 29 O LIG 1 -1.548 -3.414 -0.338 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.542 -2.134 -2.600 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.353 -2.696 -3.341 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.057 -1.489 -3.876 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.953 -0.138 -1.176 0.00 0.00 +0.143 C BRANCH 33 37 ATOM 34 C LIG 1 -5.589 1.078 1.365 0.00 0.00 +0.123 A ATOM 35 C LIG 1 -4.444 1.065 0.536 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -3.468 2.217 0.596 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -4.201 -0.048 -0.309 0.00 0.00 -0.024 A ATOM 38 C LIG 1 -5.165 -1.068 -0.377 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.305 -1.032 0.420 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -6.511 0.030 1.297 0.00 0.00 +0.046 A BRANCH 34 42 ATOM 41 C LIG 1 -6.875 2.230 3.019 0.00 0.00 +0.277 C ATOM 42 O LIG 1 -5.708 2.153 2.211 0.00 0.00 -0.495 OA ENDBRANCH 34 42 ENDBRANCH 33 37 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 11