REMARK Name = BDB039455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.960 -0.113 0.708 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.486 -1.018 -0.227 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.117 -1.780 -0.930 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.027 -0.871 -0.258 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.090 -1.577 -0.984 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.747 -1.218 -0.820 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.357 -0.168 0.056 0.00 0.00 +0.036 A ATOM 8 C LIG 1 1.361 0.517 0.764 0.00 0.00 +0.138 A ATOM 9 F LIG 1 1.058 1.501 1.623 0.00 0.00 -0.204 F ATOM 10 C LIG 1 2.685 0.163 0.603 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.902 0.747 1.224 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 9.331 -1.656 -1.313 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.453 -1.146 -0.620 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.018 0.128 -0.878 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.414 0.560 -1.700 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.005 0.823 -0.268 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.609 1.892 -0.733 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.365 0.183 0.965 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.184 -0.964 1.550 0.00 0.00 +0.041 C ATOM 20 C LIG 1 7.796 -1.890 0.514 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -1.059 0.198 0.204 0.00 0.00 +0.076 A ATOM 22 N LIG 1 -1.334 1.508 0.016 0.00 0.00 -0.229 NA ATOM 23 C LIG 1 -2.638 1.825 0.133 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -3.692 0.958 0.412 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -4.879 1.746 0.428 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -4.524 3.053 0.166 0.00 0.00 +0.089 A ATOM 27 C LIG 1 -3.390 -0.406 0.604 0.00 0.00 -0.021 A ATOM 28 N LIG 1 -3.164 3.084 -0.009 0.00 0.00 -0.324 N ATOM 29 C LIG 1 -2.032 -0.761 0.493 0.00 0.00 +0.034 A BRANCH 28 30 ATOM 30 C LIG 1 -2.343 4.274 -0.307 0.00 0.00 +0.140 C ATOM 31 C LIG 1 -2.903 5.151 -1.425 0.00 0.00 +0.187 C ATOM 32 O LIG 1 -3.320 6.166 -0.477 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -2.638 5.470 0.597 0.00 0.00 +0.187 C ENDBRANCH 28 30 BRANCH 27 34 ATOM 34 C LIG 1 -4.420 -1.469 0.912 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 -4.459 -2.525 -0.104 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -5.344 -3.625 0.287 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -5.529 -4.392 -1.012 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -5.319 -3.361 -2.115 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -4.988 -2.063 -1.391 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 7 21 TORSDOF 5