REMARK Name = BDB010577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.234 0.203 0.848 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.117 0.298 0.559 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.366 1.593 0.155 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.892 2.168 0.093 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.131 3.424 -0.316 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 0.018 4.080 -0.665 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.250 3.615 -0.631 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.470 2.352 -0.204 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.860 1.302 0.498 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.188 5.469 -1.140 0.00 0.00 +0.287 A ATOM 11 O LIG 1 1.463 5.937 -1.164 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 1.338 7.208 -1.629 0.00 0.00 +0.436 A ATOM 13 O LIG 1 2.248 7.998 -1.808 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 0.004 7.409 -1.848 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -0.411 8.261 -2.197 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -0.726 6.306 -1.538 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.857 1.915 -0.147 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.564 1.629 -1.326 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.889 1.198 -1.268 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -5.726 0.819 -2.722 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.537 1.064 -0.042 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.857 1.369 1.135 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.528 1.796 1.082 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 1.558 -1.184 2.776 0.00 0.00 +0.132 C ATOM 25 N LIG 1 1.782 -0.939 1.347 0.00 0.00 -0.300 N BRANCH 25 26 ATOM 26 C LIG 1 3.130 -1.288 0.847 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 4.278 -0.910 1.762 0.00 0.00 -0.030 A ATOM 28 C LIG 1 4.905 -1.883 2.557 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.962 -1.539 3.402 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.405 -0.220 3.463 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.793 0.755 2.678 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.737 0.412 1.832 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 -1.063 -0.807 0.550 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -1.360 -1.353 -0.862 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.615 -2.250 -0.852 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.267 -3.732 -0.752 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.405 -4.207 -1.936 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -2.260 -4.843 -3.033 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -0.541 -3.078 -2.526 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.133 -2.077 -1.452 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7