REMARK Name = BDB020987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.868 0.116 0.265 0.00 0.00 +0.073 A ATOM 2 N LIG 1 1.898 -0.501 -0.445 0.00 0.00 -0.254 NA ATOM 3 C LIG 1 0.665 -0.607 0.113 0.00 0.00 +0.120 A ATOM 4 C LIG 1 0.305 -0.118 1.377 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.333 0.517 2.102 0.00 0.00 -0.014 A ATOM 6 C LIG 1 1.064 1.032 3.381 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -0.206 0.925 3.945 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.229 0.304 3.235 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -0.992 -0.213 1.952 0.00 0.00 +0.011 A ATOM 10 C LIG 1 2.615 0.625 1.538 0.00 0.00 +0.037 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.088 -0.849 1.245 0.00 0.00 +0.094 A ATOM 12 C LIG 1 -3.275 -0.251 0.879 0.00 0.00 +0.064 A ATOM 13 C LIG 1 -3.802 1.133 1.059 0.00 0.00 +0.164 C ATOM 14 N LIG 1 -4.990 1.318 0.226 0.00 0.00 -0.278 N ATOM 15 C LIG 1 -5.940 0.208 0.276 0.00 0.00 +0.131 C ATOM 16 C LIG 1 -5.306 -1.048 -0.317 0.00 0.00 +0.142 C ATOM 17 C LIG 1 -5.029 2.141 -0.886 0.00 0.00 +0.302 C ATOM 18 N LIG 1 -4.139 3.184 -0.862 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -3.984 3.575 0.054 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -4.115 4.125 -1.956 0.00 0.00 +0.129 C ATOM 21 O LIG 1 -5.806 1.958 -1.818 0.00 0.00 -0.253 OA ATOM 22 N LIG 1 -3.982 -1.255 0.242 0.00 0.00 -0.328 N ATOM 23 C LIG 1 -3.196 -2.377 0.210 0.00 0.00 +0.114 A ATOM 24 N LIG 1 -2.051 -2.151 0.825 0.00 0.00 -0.232 NA BRANCH 23 25 ATOM 25 C LIG 1 -3.453 -3.779 -0.425 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -4.697 -4.549 -0.078 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.484 -4.049 -1.481 0.00 0.00 +0.012 C ENDBRANCH 23 25 ENDBRANCH 9 11 BRANCH 1 31 ATOM 28 C LIG 1 6.628 0.228 -1.716 0.00 0.00 +0.125 A ATOM 29 N LIG 1 5.741 -0.738 -2.042 0.00 0.00 -0.250 NA ATOM 30 C LIG 1 4.552 -0.723 -1.386 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.184 0.195 -0.396 0.00 0.00 +0.018 A ATOM 32 C LIG 1 5.140 1.181 -0.101 0.00 0.00 +0.014 A ATOM 33 C LIG 1 6.372 1.202 -0.760 0.00 0.00 +0.033 A BRANCH 28 37 ATOM 34 C LIG 1 10.377 0.293 -2.221 0.00 0.00 +0.128 C ATOM 35 N LIG 1 9.060 0.436 -1.654 0.00 0.00 -0.313 N ATOM 36 H LIG 1 8.964 0.322 -0.654 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 7.939 0.208 -2.442 0.00 0.00 +0.262 C ATOM 38 O LIG 1 8.001 -0.006 -3.647 0.00 0.00 -0.269 OA ENDBRANCH 28 37 ENDBRANCH 1 31 TORSDOF 4