REMARK Name = BDB027420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 -0.669 1.117 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.015 -1.408 0.961 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.135 -2.715 0.476 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.304 -3.322 0.159 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.434 -2.607 0.315 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -2.396 -1.301 0.805 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.680 -3.300 -0.051 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -4.822 -2.630 -0.517 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -5.966 -3.350 -0.845 0.00 0.00 +0.178 A ATOM 10 F LIG 1 -7.054 -2.704 -1.287 0.00 0.00 -0.201 F ATOM 11 C LIG 1 -5.960 -4.728 -0.706 0.00 0.00 +0.249 A ATOM 12 F LIG 1 -7.066 -5.421 -1.015 0.00 0.00 -0.181 F ATOM 13 N LIG 1 -4.890 -5.424 -0.269 0.00 0.00 -0.225 NA ATOM 14 C LIG 1 -3.784 -4.695 0.035 0.00 0.00 +0.124 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.313 -0.983 1.242 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.892 -0.000 0.287 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.456 -0.101 0.349 0.00 0.00 +0.075 C ATOM 18 C LIG 1 3.885 0.146 1.823 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.159 -0.761 2.828 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.639 -0.725 2.649 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.132 0.938 -0.556 0.00 0.00 +0.064 A ATOM 22 N LIG 1 3.385 1.973 -1.013 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 4.004 2.893 -1.783 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 2.991 4.169 -2.317 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 5.340 2.854 -2.136 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.099 1.793 -1.663 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.493 0.827 -0.863 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 3.854 -1.489 -0.036 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.224 -2.111 0.480 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 3.579 -1.626 -1.010 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -1.203 0.747 1.646 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -2.614 3.591 -2.013 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.718 2.947 -0.769 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -3.701 2.939 0.203 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -3.225 2.165 1.155 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -2.005 1.638 0.823 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.656 2.139 -0.399 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -0.534 1.901 -1.095 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -0.545 2.566 -2.267 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -1.510 3.373 -2.763 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -3.597 4.430 -2.522 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -3.543 4.514 -3.528 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -4.509 4.287 -2.104 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7