REMARK Name = BDB016859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.468 -0.712 0.939 0.00 0.00 -0.252 N ATOM 2 C LIG 1 1.836 -0.289 -0.364 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.415 -0.312 0.023 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.221 -0.640 1.322 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.090 -0.629 1.644 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -1.717 -0.303 0.517 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -0.812 -0.101 -0.530 0.00 0.00 -0.323 N ATOM 8 C LIG 1 1.485 -0.903 1.965 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.629 -1.245 3.127 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.122 -0.121 0.363 0.00 0.00 -0.005 C ATOM 11 C LIG 1 -3.852 1.101 0.876 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -5.319 0.807 1.269 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.064 2.147 1.437 0.00 0.00 +0.028 C ATOM 14 C LIG 1 -5.389 0.069 2.619 0.00 0.00 +0.028 C ATOM 15 N LIG 1 -6.009 0.066 0.191 0.00 0.00 -0.302 NA ATOM 16 H LIG 1 -6.132 0.695 -0.601 0.00 0.00 +0.123 HD ATOM 17 C LIG 1 -5.341 -1.163 -0.276 0.00 0.00 +0.033 C ATOM 18 C LIG 1 -5.955 -2.382 0.436 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -5.647 -1.304 -1.784 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -3.838 -1.157 -0.114 0.00 0.00 +0.001 C ENDBRANCH 6 10 BRANCH 1 28 ATOM 21 C LIG 1 6.332 -1.345 4.011 0.00 0.00 +0.047 C ATOM 22 C LIG 1 5.786 -1.244 2.609 0.00 0.00 -0.004 A ATOM 23 C LIG 1 6.624 -1.339 1.455 0.00 0.00 +0.164 A ATOM 24 N LIG 1 6.037 -1.221 0.208 0.00 0.00 -0.282 N ATOM 25 C LIG 1 7.077 -1.356 -0.688 0.00 0.00 +0.169 A ATOM 26 N LIG 1 8.202 -1.542 -0.025 0.00 0.00 -0.131 NA ATOM 27 C LIG 1 4.672 -1.021 0.020 0.00 0.00 +0.118 A ATOM 28 C LIG 1 3.840 -0.927 1.079 0.00 0.00 +0.055 A ATOM 29 N LIG 1 7.918 -1.528 1.318 0.00 0.00 -0.129 NA ATOM 30 C LIG 1 4.459 -1.048 2.407 0.00 0.00 +0.032 A BRANCH 25 31 ATOM 31 C LIG 1 6.939 -1.337 -2.160 0.00 0.00 +0.289 C ATOM 32 F LIG 1 5.923 -0.527 -2.575 0.00 0.00 -0.241 F ENDBRANCH 25 31 ENDBRANCH 1 28 BRANCH 2 33 ATOM 33 C LIG 1 2.297 1.082 -0.834 0.00 0.00 -0.021 A ATOM 34 C LIG 1 2.775 1.250 -2.145 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.198 2.503 -2.596 0.00 0.00 +0.020 A ATOM 36 C LIG 1 3.144 3.602 -1.743 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 3.660 5.144 -2.302 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 2.673 3.459 -0.441 0.00 0.00 +0.020 A ATOM 39 C LIG 1 2.252 2.206 0.012 0.00 0.00 +0.007 A ENDBRANCH 2 33 BRANCH 7 40 ATOM 40 C LIG 1 -1.037 0.254 -1.927 0.00 0.00 +0.083 C ATOM 41 C LIG 1 -1.520 -0.929 -2.766 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -1.896 1.498 -2.142 0.00 0.00 +0.030 C ENDBRANCH 7 40 TORSDOF 5