REMARK Name = BDB005469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.757 0.018 0.704 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.812 -0.354 -0.268 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.404 -0.165 0.316 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.849 -0.311 0.024 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.400 -0.031 1.388 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.400 0.342 2.326 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.531 0.712 3.482 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.162 0.221 1.598 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.159 0.329 1.852 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.709 -0.439 1.777 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.945 -1.079 3.008 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -2.914 -1.433 3.791 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.233 -1.465 3.386 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -5.506 -2.274 4.883 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.314 -1.227 2.540 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.098 -0.612 1.310 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.806 -0.228 0.930 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.338 0.654 -1.040 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.974 0.157 -2.194 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.435 1.027 -3.185 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.267 2.401 -3.034 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.833 3.469 -4.258 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.645 2.914 -1.900 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.184 2.046 -0.907 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.909 0.709 -0.421 0.00 0.00 +0.149 A ATOM 26 C LIG 1 3.218 -0.017 0.557 0.00 0.00 +0.062 A ATOM 27 C LIG 1 3.947 -0.769 1.491 0.00 0.00 +0.039 A ATOM 28 C LIG 1 5.333 -0.831 1.393 0.00 0.00 +0.056 A ATOM 29 N LIG 1 6.011 -0.183 0.416 0.00 0.00 -0.255 NA ATOM 30 C LIG 1 5.293 0.575 -0.449 0.00 0.00 +0.157 A BRANCH 25 32 ATOM 31 C LIG 1 3.884 2.507 -1.971 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.180 1.479 -1.283 0.00 0.00 -0.493 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.144 -1.625 2.384 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 6.394 -0.882 3.624 0.00 0.00 +0.069 C ATOM 35 N LIG 1 6.601 -0.328 4.624 0.00 0.00 -0.196 NA ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.106 -0.959 -1.563 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.495 -2.355 -1.705 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.723 -0.066 -2.742 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7