REMARK Name = BDB005917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.859 0.376 0.074 0.00 0.00 +0.102 A ATOM 2 C LIG 1 1.790 -0.394 0.546 0.00 0.00 +0.097 A ATOM 3 C LIG 1 1.911 -1.781 0.640 0.00 0.00 +0.095 A ATOM 4 N LIG 1 0.783 -2.353 1.155 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -0.039 -1.362 1.388 0.00 0.00 +0.200 A ATOM 6 C LIG 1 3.085 -2.429 0.255 0.00 0.00 +0.061 A ATOM 7 C LIG 1 4.105 -1.610 -0.191 0.00 0.00 +0.112 A ATOM 8 N LIG 1 0.508 -0.149 1.010 0.00 0.00 -0.310 N ATOM 9 N LIG 1 4.011 -0.264 -0.264 0.00 0.00 -0.241 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -1.268 -1.436 1.963 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.317 -2.201 1.238 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.491 -3.605 1.829 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -3.441 -4.275 0.846 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -3.144 -3.623 -0.511 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -3.017 -3.578 3.158 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -2.555 -2.425 3.891 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -2.141 -2.493 -0.246 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -1.203 -1.867 3.398 0.00 0.00 +0.136 C ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 2.559 2.484 -1.230 0.00 0.00 +0.224 A ATOM 20 C LIG 1 2.893 1.822 -0.044 0.00 0.00 +0.065 A ATOM 21 C LIG 1 3.319 2.614 1.034 0.00 0.00 +0.037 A ATOM 22 C LIG 1 3.360 3.997 0.904 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 3.859 4.983 2.215 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 2.979 4.557 -0.304 0.00 0.00 +0.134 A ATOM 25 N LIG 1 2.571 3.833 -1.373 0.00 0.00 -0.219 NA BRANCH 19 27 ATOM 26 C LIG 1 2.014 2.443 -3.512 0.00 0.00 +0.279 C ATOM 27 O LIG 1 2.149 1.709 -2.299 0.00 0.00 -0.479 OA ENDBRANCH 19 27 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 5.409 -2.174 -0.614 0.00 0.00 +0.201 A ATOM 29 N LIG 1 5.546 -3.479 -0.906 0.00 0.00 -0.270 N ATOM 30 H LIG 1 4.863 -4.213 -0.943 0.00 0.00 +0.174 HD ATOM 31 C LIG 1 6.821 -3.659 -1.280 0.00 0.00 +0.440 A ATOM 32 O LIG 1 7.308 -4.716 -1.648 0.00 0.00 -0.221 OA ATOM 33 O LIG 1 7.480 -2.462 -1.185 0.00 0.00 -0.295 OA ATOM 34 N LIG 1 6.508 -1.506 -0.751 0.00 0.00 -0.053 NA ENDBRANCH 7 28 BRANCH 8 35 ATOM 35 C LIG 1 -0.154 1.131 1.200 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.388 1.377 0.310 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.035 1.428 -1.182 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.266 1.700 -2.044 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.972 2.995 -1.623 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -4.228 3.222 -2.461 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.314 2.968 -0.128 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.084 2.682 0.731 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 6