REMARK Name = BDB055958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.293 0.872 -0.186 0.00 0.00 +0.136 C ATOM 2 N LIG 1 0.088 0.921 -0.261 0.00 0.00 -0.227 N ATOM 3 C LIG 1 0.935 -0.002 0.333 0.00 0.00 +0.311 C ATOM 4 N LIG 1 2.136 -0.228 -0.334 0.00 0.00 -0.283 N ATOM 5 C LIG 1 2.058 -1.372 -1.251 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.439 -1.951 -1.600 0.00 0.00 +0.103 C ATOM 7 N LIG 1 4.216 -2.417 -0.425 0.00 0.00 -0.297 NA ATOM 8 C LIG 1 3.823 -1.679 0.806 0.00 0.00 +0.103 C ATOM 9 C LIG 1 3.333 -0.248 0.517 0.00 0.00 +0.124 C ATOM 10 O LIG 1 0.712 -0.510 1.433 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 0.475 2.133 -1.013 0.00 0.00 +0.096 C ATOM 12 C LIG 1 1.011 1.716 -2.407 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -0.956 2.886 -1.149 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -1.426 3.146 -2.604 0.00 0.00 +0.044 C ATOM 15 N LIG 1 -1.954 1.885 -0.645 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 1.533 2.950 -0.220 0.00 0.00 -0.021 A ATOM 17 C LIG 1 2.594 3.625 -0.855 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.528 4.363 -0.118 0.00 0.00 +0.020 A ATOM 19 C LIG 1 3.417 4.445 1.265 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 4.567 5.354 2.164 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.380 3.796 1.922 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.448 3.057 1.186 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -1.094 4.218 -0.378 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -0.457 5.389 -0.832 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.562 6.591 -0.125 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.314 6.642 1.044 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -1.442 8.120 1.916 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.964 5.505 1.510 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.855 4.303 0.803 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 -1.957 -1.531 -0.273 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -1.988 -0.296 0.372 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.737 -0.139 1.537 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -3.413 -1.235 2.086 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -3.360 -2.506 1.483 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -2.613 -2.629 0.293 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 -4.076 -3.734 2.073 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -4.863 -3.436 3.369 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -3.038 -4.827 2.409 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -5.085 -4.290 1.045 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -1.262 -1.705 -1.443 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -1.341 -1.793 -3.827 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -2.155 -1.600 -2.561 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 BRANCH 7 43 ATOM 43 C LIG 1 4.077 -3.880 -0.236 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 5.072 -4.423 0.801 0.00 0.00 +0.171 C BRANCH 44 45 ATOM 45 O LIG 1 6.395 -4.012 0.460 0.00 0.00 -0.394 OA ATOM 46 H LIG 1 6.287 -3.118 0.076 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 9