REMARK Name = BDB005534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.580 -0.171 0.282 0.00 0.00 -0.320 N ATOM 2 C LIG 1 0.706 -0.614 0.208 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.086 -0.104 0.069 0.00 0.00 +0.161 C ATOM 4 N LIG 1 2.865 -1.382 0.274 0.00 0.00 -0.252 N ATOM 5 C LIG 1 1.996 -2.506 0.445 0.00 0.00 +0.272 C ATOM 6 O LIG 1 2.268 -3.678 0.641 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.665 -1.957 0.398 0.00 0.00 +0.150 A ATOM 8 N LIG 1 -0.600 -2.406 0.545 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -1.368 -1.328 0.408 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 4.262 -1.425 0.340 0.00 0.00 +0.055 A ATOM 11 C LIG 1 5.019 -0.317 0.475 0.00 0.00 +0.112 A ATOM 12 N LIG 1 6.404 -0.347 0.547 0.00 0.00 -0.315 N ATOM 13 C LIG 1 7.119 0.911 0.703 0.00 0.00 +0.152 C ATOM 14 C LIG 1 7.133 -1.539 0.499 0.00 0.00 +0.270 A ATOM 15 O LIG 1 8.357 -1.589 0.588 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 6.308 -2.773 0.326 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 7.122 -4.286 0.202 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.971 -2.693 0.253 0.00 0.00 +0.050 A ENDBRANCH 4 10 BRANCH 3 19 ATOM 19 C LIG 1 2.362 0.529 -1.286 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.825 1.855 -1.363 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.091 2.449 -2.599 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.900 1.724 -3.773 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.225 2.458 -5.293 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.445 0.409 -3.720 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.178 -0.185 -2.484 0.00 0.00 +0.007 A ENDBRANCH 3 19 BRANCH 9 26 ATOM 26 C LIG 1 -2.825 -1.382 0.472 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -3.693 -0.853 -0.460 0.00 0.00 +0.230 A ATOM 28 N LIG 1 -5.038 -0.911 -0.359 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -5.565 -1.559 0.691 0.00 0.00 +0.220 A ATOM 30 N LIG 1 -4.798 -2.138 1.629 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 -3.457 -2.052 1.493 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 -6.952 -1.655 0.796 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -7.439 -1.998 2.122 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -7.691 -0.642 0.062 0.00 0.00 +0.132 C ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 -3.143 -0.213 -1.557 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -4.105 0.151 -2.543 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 9 26 BRANCH 1 37 ATOM 37 C LIG 1 -1.054 1.206 0.383 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -0.833 2.014 -0.895 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 -0.487 1.913 1.626 0.00 0.00 +0.184 C BRANCH 39 41 ATOM 40 C LIG 1 -0.678 3.852 2.961 0.00 0.00 +0.194 C ATOM 41 O LIG 1 -1.117 3.185 1.784 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 8