REMARK Name = BDB055956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.255 0.954 -0.647 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.246 1.522 0.130 0.00 0.00 -0.227 N ATOM 3 C LIG 1 0.575 0.835 1.011 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.509 -0.003 0.417 0.00 0.00 -0.283 N ATOM 5 C LIG 1 2.249 -0.953 1.255 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.751 -0.986 0.906 0.00 0.00 +0.103 C ATOM 7 N LIG 1 4.033 -1.328 -0.511 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.933 -0.901 -1.407 0.00 0.00 +0.103 C ATOM 9 C LIG 1 2.115 0.289 -0.883 0.00 0.00 +0.124 C ATOM 10 O LIG 1 0.502 0.956 2.230 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.508 2.965 0.232 0.00 0.00 +0.096 C ATOM 12 C LIG 1 0.843 3.689 -0.006 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -1.519 3.160 -1.004 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -0.829 3.557 -2.338 0.00 0.00 +0.044 C ATOM 15 N LIG 1 -2.033 1.771 -1.286 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -1.124 3.358 1.605 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -0.564 4.356 2.430 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -1.134 4.695 3.663 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -2.282 4.048 4.098 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -2.980 4.462 5.616 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -2.863 3.065 3.311 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.287 2.724 2.080 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -2.662 4.163 -0.781 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -4.010 3.751 -0.809 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -5.049 4.661 -0.589 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.755 6.001 -0.350 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -6.033 7.122 -0.082 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -3.434 6.436 -0.330 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -2.394 5.525 -0.544 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 -2.054 -1.288 0.162 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -1.392 -0.505 -0.778 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -0.849 -1.113 -1.912 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -0.873 -2.505 -2.044 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -1.467 -3.326 -1.066 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -2.059 -2.686 0.035 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 -1.444 -4.856 -1.221 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -2.255 -5.604 -0.138 0.00 0.00 +0.015 C ATOM 38 C LIG 1 0.014 -5.347 -1.128 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -2.037 -5.266 -2.588 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -2.716 -0.735 1.226 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -4.881 -0.346 2.190 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -4.114 -0.631 0.915 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 BRANCH 7 43 ATOM 43 C LIG 1 5.335 -0.780 -0.952 0.00 0.00 +0.103 C BRANCH 43 44 ATOM 44 C LIG 1 6.535 -1.413 -0.223 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 N LIG 1 6.479 -2.860 -0.295 0.00 0.00 -0.314 N ATOM 46 H LIG 1 5.547 -3.263 -0.281 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 7.551 -3.634 0.071 0.00 0.00 +0.210 C ATOM 48 O LIG 1 8.650 -3.177 0.369 0.00 0.00 -0.276 OA ATOM 49 C LIG 1 7.268 -5.111 0.089 0.00 0.00 +0.109 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 9