REMARK Name = BDB050122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.990 -2.257 0.781 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -5.509 -0.974 1.410 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -4.598 -1.086 2.455 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.224 0.151 3.158 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -2.886 0.017 3.924 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -2.985 -1.117 4.887 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -2.110 -1.152 5.413 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.146 -2.361 4.106 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.871 -2.642 3.272 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.229 -1.402 2.681 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -1.737 -0.177 2.951 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -4.431 -2.321 3.232 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -5.899 0.111 0.981 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.031 -1.633 1.854 0.00 0.00 -0.021 A ATOM 15 C LIG 1 1.213 -1.135 2.257 0.00 0.00 +0.012 A ATOM 16 C LIG 1 2.353 -1.341 1.473 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.258 -2.041 0.271 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.024 -2.563 -0.121 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -0.115 -2.363 0.664 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.291 -2.290 -0.590 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.464 -1.489 -0.422 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 5.383 -1.690 -1.628 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 4.772 -1.121 -2.798 0.00 0.00 -0.486 OA BRANCH 23 24 ATOM 24 C LIG 1 5.604 -0.247 -3.451 0.00 0.00 +0.157 A ATOM 25 C LIG 1 5.308 1.121 -3.415 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 3.950 1.729 -2.534 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 6.118 2.040 -4.091 0.00 0.00 +0.027 A ATOM 28 C LIG 1 7.232 1.605 -4.819 0.00 0.00 -0.047 A ATOM 29 C LIG 1 8.094 2.582 -5.565 0.00 0.00 +0.044 C ATOM 30 C LIG 1 7.503 0.233 -4.888 0.00 0.00 +0.027 A ATOM 31 C LIG 1 6.690 -0.689 -4.217 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 7.065 -2.366 -4.393 0.00 0.00 -0.080 Cl ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -1.131 1.088 2.443 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -1.170 1.357 1.080 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -0.629 1.852 3.269 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.402 2.491 0.594 0.00 0.00 +0.077 C ATOM 37 C LIG 1 0.162 2.606 -0.799 0.00 0.00 +0.024 C ATOM 38 C LIG 1 1.081 2.356 0.356 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -2.008 0.630 0.113 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -3.131 1.425 -0.535 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -3.805 0.911 -1.666 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -3.336 -0.630 -2.324 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.868 1.627 -2.244 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -5.730 1.059 -3.635 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -5.274 2.846 -1.698 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -4.639 3.348 -0.567 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -3.586 2.639 0.013 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10