REMARK Name = BDB033931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.027 1.140 0.714 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.531 2.602 0.672 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.005 3.135 -0.669 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.566 4.543 -0.823 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.985 4.950 0.580 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.534 3.655 1.159 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.135 0.110 -0.032 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.215 0.227 0.208 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.586 1.047 0.679 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.588 -0.803 -0.719 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.201 -0.613 -0.460 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.554 0.126 -0.418 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.543 -0.422 -1.202 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -4.390 -1.319 -1.648 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.726 1.131 0.272 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.899 0.106 -1.201 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -6.640 -0.270 -2.463 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -7.970 -0.706 -2.403 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -8.653 -1.068 -3.565 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -8.030 -0.957 -4.807 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.721 -0.487 -4.887 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -8.674 -0.832 -1.235 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -8.128 -0.093 -0.141 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -6.031 -0.140 -3.724 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -6.652 -0.389 0.035 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -2.283 -2.032 0.125 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -2.947 -2.184 1.503 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.214 -1.473 2.645 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -2.806 -1.772 4.026 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -2.566 -3.147 4.446 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -2.969 -3.295 5.371 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -3.050 -3.793 3.825 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 3.053 1.207 -0.788 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.437 0.924 0.403 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.948 0.308 1.041 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 2.504 1.797 -1.719 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.516 0.714 -0.908 0.00 0.00 +0.165 C BRANCH 37 39 ATOM 38 C LIG 1 6.134 0.617 -2.789 0.00 0.00 +0.213 C ATOM 39 N LIG 1 4.988 1.133 -2.234 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.277 1.536 -2.840 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.910 -0.102 -2.169 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 7.670 0.561 -4.780 0.00 0.00 +0.013 C ATOM 43 C LIG 1 6.340 1.041 -4.229 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 5.396 1.274 0.222 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 5.504 0.334 1.381 0.00 0.00 +0.062 A ATOM 46 N LIG 1 4.373 -0.158 2.002 0.00 0.00 -0.233 NA ATOM 47 C LIG 1 4.813 -0.961 2.949 0.00 0.00 +0.138 A ATOM 48 N LIG 1 6.205 -0.996 2.979 0.00 0.00 -0.305 N ATOM 49 C LIG 1 6.939 -1.758 3.883 0.00 0.00 +0.112 A ATOM 50 C LIG 1 6.279 -2.501 4.786 0.00 0.00 +0.058 A ATOM 51 C LIG 1 4.823 -2.499 4.786 0.00 0.00 +0.025 A ATOM 52 CL LIG 1 7.113 -3.457 5.946 0.00 0.00 -0.082 Cl ATOM 53 C LIG 1 4.122 -1.761 3.902 0.00 0.00 +0.048 A ATOM 54 C LIG 1 6.642 -0.168 1.978 0.00 0.00 +0.116 A ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 16