REMARK Name = BDB027405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.125 -0.855 -0.115 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.416 -1.782 -0.801 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.087 -1.570 -0.955 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.623 -0.476 -0.448 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.117 0.457 0.291 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.502 0.258 0.448 0.00 0.00 +0.035 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 8.611 -2.662 0.412 0.00 0.00 +0.173 C ATOM 8 N LIG 1 7.691 -1.554 0.320 0.00 0.00 -0.267 N ATOM 9 C LIG 1 6.323 -1.633 0.219 0.00 0.00 +0.069 A ATOM 10 C LIG 1 5.888 -0.315 0.146 0.00 0.00 +0.020 A ATOM 11 C LIG 1 4.510 -0.045 0.032 0.00 0.00 +0.021 A ATOM 12 C LIG 1 3.578 -1.105 -0.002 0.00 0.00 +0.001 A ATOM 13 C LIG 1 4.072 -2.422 0.063 0.00 0.00 +0.012 A ATOM 14 C LIG 1 7.070 0.456 0.205 0.00 0.00 +0.143 A ATOM 15 C LIG 1 5.439 -2.715 0.176 0.00 0.00 +0.028 A ATOM 16 N LIG 1 8.170 -0.293 0.314 0.00 0.00 -0.179 NA ENDBRANCH 1 12 BRANCH 4 17 ATOM 17 N LIG 1 -2.013 -0.315 -0.614 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -2.761 -1.104 0.412 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -4.305 -0.970 0.224 0.00 0.00 +0.075 C ATOM 20 C LIG 1 -4.672 -1.485 -1.203 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -3.483 -1.581 -2.167 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.497 -0.434 -2.004 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 C LIG 1 -5.152 -1.739 1.252 0.00 0.00 +0.064 A ATOM 24 N LIG 1 -6.500 -1.689 1.051 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 -7.293 -2.323 1.938 0.00 0.00 +0.130 A ATOM 26 CL LIG 1 -8.970 -2.212 1.602 0.00 0.00 -0.062 Cl ATOM 27 C LIG 1 -6.833 -3.021 3.036 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -5.460 -3.067 3.240 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.609 -2.418 2.345 0.00 0.00 +0.025 A ENDBRANCH 19 23 BRANCH 19 30 ATOM 30 N LIG 1 -4.652 0.476 0.336 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 -4.190 0.981 -0.415 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -5.660 0.559 0.183 0.00 0.00 +0.119 HD ENDBRANCH 19 30 ENDBRANCH 4 17 BRANCH 5 33 ATOM 33 C LIG 1 -0.511 1.698 0.876 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -0.418 2.817 -0.040 0.00 0.00 -0.310 N ATOM 35 C LIG 1 0.610 3.716 -0.122 0.00 0.00 +0.166 A ATOM 36 C LIG 1 0.220 4.607 -1.110 0.00 0.00 +0.147 A ATOM 37 C LIG 1 1.113 5.651 -1.404 0.00 0.00 +0.147 A ATOM 38 N LIG 1 2.284 5.710 -0.730 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 2.526 4.776 0.216 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -1.015 4.263 -1.625 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 1.750 3.737 0.590 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -1.372 3.192 -0.948 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 0.861 6.618 -2.369 0.00 0.00 -0.341 N ATOM 44 H LIG 1 1.712 7.042 -2.713 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 0.166 6.333 -3.049 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 7