REMARK Name = BDB019220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.768 0.843 0.622 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -2.475 2.296 0.755 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -3.260 3.151 -0.210 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -4.013 4.086 0.504 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.827 5.011 -0.112 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.879 4.980 -1.507 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.135 4.043 -2.244 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.878 6.109 -2.340 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.821 3.921 1.869 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.265 4.465 2.595 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.317 3.113 -1.594 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.939 2.879 2.136 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.615 2.491 3.249 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.941 2.365 0.579 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -0.480 1.156 1.398 0.00 0.00 +0.135 C ATOM 16 N LIG 1 0.640 0.434 0.846 0.00 0.00 -0.262 N ATOM 17 C LIG 1 0.343 -0.777 0.320 0.00 0.00 +0.049 A ATOM 18 C LIG 1 1.538 -1.276 -0.089 0.00 0.00 +0.023 A ATOM 19 C LIG 1 2.532 -0.274 0.265 0.00 0.00 +0.094 A ATOM 20 C LIG 1 3.885 -0.480 -0.029 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.151 -1.721 -0.668 0.00 0.00 +0.042 A ATOM 22 C LIG 1 3.130 -2.699 -1.000 0.00 0.00 -0.038 A ATOM 23 C LIG 1 3.503 -3.992 -1.691 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.754 -2.493 -0.718 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -1.101 -1.052 0.385 0.00 0.00 +0.076 C ATOM 26 N LIG 1 1.928 0.772 0.872 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 -1.646 0.128 1.263 0.00 0.00 +0.089 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.281 3.698 0.894 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.044 4.603 -0.154 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.394 4.259 -1.404 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.541 5.849 0.076 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.810 6.946 -1.224 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.905 6.218 1.367 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.679 5.336 2.423 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.090 4.088 2.190 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 5.577 -1.992 -1.012 0.00 0.00 +0.244 C ATOM 37 N LIG 1 6.480 -1.743 0.003 0.00 0.00 -0.309 N ATOM 38 H LIG 1 6.114 -1.624 0.939 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 5.891 -2.424 -2.113 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 7.878 -2.103 -0.154 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 8.770 -1.458 0.908 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 10.159 -1.706 0.692 0.00 0.00 -0.381 OA ATOM 43 C LIG 1 10.554 -3.032 1.016 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 21 36 BRANCH 1 44 ATOM 44 C LIG 1 -4.088 0.419 1.101 0.00 0.00 +0.121 C BRANCH 44 47 ATOM 45 C LIG 1 -4.928 -2.579 -1.119 0.00 0.00 +0.121 A ATOM 46 C LIG 1 -4.625 -1.283 -0.692 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -4.430 -0.990 0.668 0.00 0.00 -0.030 A ATOM 48 C LIG 1 -4.547 -2.023 1.604 0.00 0.00 +0.005 A ATOM 49 C LIG 1 -4.846 -3.319 1.185 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -5.034 -3.597 -0.173 0.00 0.00 +0.045 A BRANCH 45 51 ATOM 51 O LIG 1 -5.077 -2.707 -2.471 0.00 0.00 -0.492 OA BRANCH 51 53 ATOM 52 C LIG 1 -4.287 -4.847 -3.293 0.00 0.00 +0.048 C ATOM 53 C LIG 1 -5.488 -3.963 -3.006 0.00 0.00 +0.225 C ENDBRANCH 51 53 ENDBRANCH 45 51 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 9