REMARK Name = BDB019933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.311 0.304 0.226 0.00 0.00 +0.140 A ATOM 2 C LIG 1 -1.610 -0.193 0.431 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.650 0.237 -0.411 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.422 1.150 -1.451 0.00 0.00 -0.026 A ATOM 5 C LIG 1 -1.105 1.582 -1.673 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.042 1.147 -0.864 0.00 0.00 +0.079 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.908 -1.150 1.484 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -1.308 -2.400 1.831 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -1.909 -2.927 2.921 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -2.877 -2.049 3.230 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -3.739 -2.314 4.356 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -2.920 -0.971 2.403 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -0.170 -3.099 1.131 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -0.277 -4.457 1.177 0.00 0.00 -0.164 F ATOM 15 F LIG 1 1.040 -2.793 1.675 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.093 -2.779 -0.191 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 2 7 BRANCH 6 17 ATOM 17 C LIG 1 1.329 1.602 -1.249 0.00 0.00 +0.248 C ATOM 18 N LIG 1 2.372 0.807 -0.844 0.00 0.00 -0.304 N ATOM 19 H LIG 1 2.166 0.023 -0.237 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.466 2.607 -1.937 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.751 1.054 -1.208 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.465 -0.251 -1.530 0.00 0.00 -0.027 A ATOM 23 C LIG 1 4.462 -1.341 -0.636 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.100 -2.547 -0.960 0.00 0.00 -0.015 A ATOM 25 C LIG 1 5.091 -3.706 -0.012 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.776 -2.640 -2.177 0.00 0.00 +0.126 A ATOM 27 F LIG 1 6.411 -3.774 -2.504 0.00 0.00 -0.205 F ATOM 28 C LIG 1 5.806 -1.574 -3.069 0.00 0.00 +0.039 A ATOM 29 C LIG 1 5.151 -0.385 -2.749 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.452 1.766 -0.077 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.572 2.740 -0.355 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.247 3.248 0.140 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 6 17 BRANCH 1 33 ATOM 33 O LIG 1 0.706 -0.060 1.079 0.00 0.00 -0.491 OA BRANCH 33 35 ATOM 34 C LIG 1 2.002 0.562 2.995 0.00 0.00 +0.048 C ATOM 35 C LIG 1 0.705 0.786 2.241 0.00 0.00 +0.226 C ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 4 36 ATOM 36 C LIG 1 -3.514 1.664 -2.372 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 N LIG 1 -4.854 1.260 -1.994 0.00 0.00 -0.313 N ATOM 38 C LIG 1 -5.605 1.805 -0.943 0.00 0.00 +0.204 A ATOM 39 N LIG 1 -5.282 2.700 -0.081 0.00 0.00 -0.268 NA ATOM 40 H LIG 1 -4.324 3.007 -0.256 0.00 0.00 +0.190 HD ATOM 41 N LIG 1 -6.830 1.136 -1.018 0.00 0.00 -0.320 N ATOM 42 C LIG 1 -7.950 1.445 -0.167 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -6.826 0.254 -2.086 0.00 0.00 +0.106 A ATOM 44 C LIG 1 -5.625 0.324 -2.676 0.00 0.00 +0.107 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10