REMARK Name = BDB005428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.204 0.557 0.041 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.250 -0.387 -0.357 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.055 0.257 -0.275 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.378 -0.001 -0.511 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.935 1.319 -0.096 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -0.928 2.259 0.266 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.039 3.450 0.504 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.305 1.516 0.166 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.627 1.711 0.372 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.291 1.615 -0.095 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -3.859 2.484 1.020 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.212 2.707 2.042 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.182 2.911 0.850 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -5.761 3.783 1.859 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.003 2.382 -0.129 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.541 1.489 -1.012 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.568 0.808 -2.212 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.151 1.110 -0.998 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.931 -1.160 0.299 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.444 -2.292 -0.358 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.950 -3.370 0.371 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.950 -3.328 1.764 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.572 -4.659 2.658 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.449 -2.216 2.434 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.942 -1.137 1.706 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.518 0.436 -0.918 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.637 0.340 0.141 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.237 0.096 1.356 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.561 -0.111 1.514 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.310 -0.044 0.412 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.849 0.237 -0.808 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.667 -0.239 0.554 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.938 -0.033 1.506 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.163 0.246 -0.180 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.979 0.955 -3.162 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.989 0.717 -2.166 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.420 -1.793 -0.706 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.300 -2.036 -1.930 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.854 -2.643 0.486 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6