REMARK Name = BDB010572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.463 -0.383 0.217 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.100 -0.220 0.408 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -0.145 1.132 0.535 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.092 1.715 0.305 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.316 3.038 0.282 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 0.214 3.759 0.511 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.028 3.293 0.762 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.232 1.957 0.792 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.057 0.778 0.112 0.00 0.00 -0.195 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.366 5.229 0.495 0.00 0.00 +0.287 A ATOM 11 O LIG 1 1.619 5.694 0.248 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 1.481 7.045 0.289 0.00 0.00 +0.436 A ATOM 13 O LIG 1 2.369 7.861 0.119 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 0.163 7.291 0.554 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -0.256 8.206 0.646 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -0.545 6.139 0.685 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.580 1.519 1.120 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.607 1.595 0.167 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.894 1.157 0.480 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.130 1.219 -0.715 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.183 0.659 1.748 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.180 0.604 2.715 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.888 1.034 2.403 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 2.034 -1.608 0.136 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.549 -2.414 0.514 0.00 0.00 +0.150 HD BRANCH 24 26 ATOM 26 C LIG 1 3.504 -1.775 0.214 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 C LIG 1 4.124 -1.144 1.455 0.00 0.00 -0.025 A ATOM 28 C LIG 1 3.592 -1.455 2.723 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.142 -0.924 3.892 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.241 -0.075 3.818 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.790 0.236 2.578 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.241 -0.298 1.408 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 4.049 -0.241 -1.869 0.00 0.00 +0.040 C ATOM 34 C LIG 1 4.179 -1.596 -1.183 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 O LIG 1 3.620 -2.575 -2.086 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 2.662 -2.385 -2.095 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 37 ATOM 37 C LIG 1 -0.872 -1.298 0.426 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.106 -1.980 -0.939 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.518 -0.968 -2.026 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.349 -1.623 -3.123 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.680 -2.157 -2.567 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.245 -3.231 -3.498 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.550 -2.676 -1.123 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.129 -3.128 -0.798 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9