REMARK Name = BDB005333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.072 0.218 -0.541 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.052 0.479 0.379 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.100 0.442 -0.344 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.557 0.601 -0.152 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.013 0.306 -1.550 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.936 0.113 -2.458 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.954 -0.022 -3.669 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.243 0.169 -1.628 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.579 0.019 -1.763 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.382 0.374 -1.932 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.970 -0.524 -2.851 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.260 -1.709 -3.453 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.323 -0.356 -3.214 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.105 0.644 -2.644 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.539 1.493 -1.706 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.493 2.729 -0.982 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.196 1.362 -1.351 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.140 -0.355 0.882 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.761 0.104 2.068 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.922 1.567 2.389 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.281 -0.832 2.982 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.178 -2.200 2.740 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.814 -3.321 3.879 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.563 -2.663 1.585 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.049 -1.748 0.666 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.311 1.280 -0.257 0.00 0.00 +0.149 A ATOM 27 C LIG 1 3.500 0.146 -0.248 0.00 0.00 +0.062 A ATOM 28 C LIG 1 4.094 -1.103 -0.031 0.00 0.00 +0.039 A ATOM 29 C LIG 1 5.461 -1.172 0.235 0.00 0.00 +0.056 A ATOM 30 N LIG 1 6.242 -0.065 0.295 0.00 0.00 -0.255 NA ATOM 31 C LIG 1 5.655 1.129 0.042 0.00 0.00 +0.157 A BRANCH 26 33 ATOM 32 C LIG 1 3.892 2.859 -1.863 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.800 2.531 -0.473 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.135 -2.497 0.492 0.00 0.00 +0.173 C BRANCH 34 35 ATOM 35 C LIG 1 6.208 -3.336 -0.710 0.00 0.00 +0.069 C ATOM 36 N LIG 1 6.256 -4.032 -1.638 0.00 0.00 -0.196 NA ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.133 0.689 1.819 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.948 1.915 2.226 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.570 -0.565 2.575 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7