REMARK Name = BDB005392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.629 -0.667 1.075 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.640 0.305 0.891 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.536 -0.376 0.922 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.980 -0.116 0.771 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.503 -1.498 1.029 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.461 -2.445 1.259 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.532 -3.638 1.502 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.245 -1.673 1.181 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.088 -1.864 1.301 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.902 -1.798 1.069 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.880 -0.795 1.202 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.520 0.487 1.373 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.245 -1.102 1.214 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.418 0.150 1.379 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.671 -2.421 1.101 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.725 -3.432 0.981 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.358 -3.123 0.967 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 5.746 -0.057 1.128 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.155 -0.061 -0.077 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 3.822 -0.275 -0.079 0.00 0.00 +0.231 A ATOM 21 C LIG 1 3.065 -0.442 1.066 0.00 0.00 +0.097 A ATOM 22 C LIG 1 3.792 -0.450 2.237 0.00 0.00 +0.133 A ATOM 23 N LIG 1 5.123 -0.239 2.300 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.749 0.245 -0.033 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.101 0.168 1.228 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.160 -0.313 -1.294 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 4.031 -0.305 -2.420 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.318 0.414 -0.615 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.111 -0.356 -1.773 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.407 0.159 -3.038 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -2.915 1.454 -3.167 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.124 2.231 -2.025 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.826 1.716 -0.760 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -3.218 1.984 -4.465 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -3.458 2.417 -5.514 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 0.756 1.753 0.762 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.202 2.200 -0.627 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.588 2.409 1.865 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7