REMARK Name = BDB030664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.546 0.324 -0.195 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.687 -0.702 0.284 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.326 -0.734 -0.082 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.816 0.175 -1.013 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.674 1.125 -1.569 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -3.013 1.192 -1.163 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.109 4.444 1.512 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.091 3.002 1.276 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.980 2.708 -0.168 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.886 1.192 -0.472 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.837 0.507 0.316 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.909 0.840 1.762 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.965 2.368 1.993 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.545 0.140 -1.413 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.042 1.018 -2.314 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.327 0.755 -2.496 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.673 -0.306 -1.700 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.549 -0.709 -1.003 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.032 -0.841 -1.670 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.247 -1.879 -0.779 0.00 0.00 -0.310 N ATOM 21 H LIG 1 3.504 -2.179 -0.167 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.933 -0.394 -2.373 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.550 -2.492 -0.613 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.324 -1.932 0.581 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 6.795 -0.487 0.360 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 7.520 0.039 1.531 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.894 -0.499 1.660 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.896 0.059 0.633 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.936 1.490 0.664 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.631 2.036 0.433 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.622 1.518 1.472 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.090 -1.748 1.145 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.396 -2.110 1.786 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.309 -2.363 1.314 0.00 0.00 +0.248 C ATOM 35 O LIG 1 -4.522 -2.999 2.346 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.325 -2.409 0.236 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -4.964 -2.549 -1.109 0.00 0.00 +0.033 A ATOM 38 C LIG 1 -5.958 -2.610 -2.083 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -5.515 -2.751 -3.740 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -7.306 -2.560 -1.732 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -7.657 -2.456 -0.388 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -9.319 -2.401 0.054 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -6.678 -2.391 0.600 0.00 0.00 +0.033 A ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 9