REMARK Name = BDB017454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.068 -1.545 -1.737 0.00 0.00 -0.041 A ATOM 2 C LIG 1 4.282 -0.181 -2.016 0.00 0.00 +0.028 A ATOM 3 C LIG 1 3.209 0.626 -2.343 0.00 0.00 +0.047 A ATOM 4 N LIG 1 3.237 1.990 -2.689 0.00 0.00 -0.279 N ATOM 5 H LIG 1 3.826 2.522 -2.045 0.00 0.00 +0.166 HD ATOM 6 N LIG 1 1.872 2.451 -2.800 0.00 0.00 -0.231 NA ATOM 7 H LIG 1 1.758 2.945 -3.687 0.00 0.00 +0.145 HD ATOM 8 C LIG 1 1.012 1.225 -2.852 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.925 0.108 -2.447 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.672 -1.230 -2.212 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.750 -2.048 -1.856 0.00 0.00 +0.004 A ENDROOT BRANCH 1 15 ATOM 12 O LIG 1 8.134 -3.206 -0.823 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 7.527 -2.408 -0.129 0.00 0.00 +0.228 C ATOM 14 C LIG 1 6.024 -2.245 -0.094 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.222 -2.445 -1.364 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.104 -3.426 -0.214 0.00 0.00 +0.031 C ATOM 17 C LIG 1 5.798 -1.169 0.931 0.00 0.00 -0.011 A ATOM 18 C LIG 1 7.056 -0.755 1.399 0.00 0.00 +0.038 A ATOM 19 C LIG 1 7.229 0.225 2.354 0.00 0.00 +0.023 A ATOM 20 C LIG 1 6.078 0.821 2.871 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.805 0.421 2.429 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.660 -0.579 1.460 0.00 0.00 +0.006 A ATOM 23 N LIG 1 8.057 -1.492 0.762 0.00 0.00 -0.284 N ATOM 24 H LIG 1 9.047 -1.403 0.927 0.00 0.00 +0.155 HD ENDBRANCH 1 15 BRANCH 8 25 ATOM 25 C LIG 1 -0.160 1.395 -1.932 0.00 0.00 -0.002 C ATOM 26 C LIG 1 -1.441 1.232 -2.306 0.00 0.00 +0.005 C BRANCH 26 27 ATOM 27 C LIG 1 -2.591 1.394 -1.406 0.00 0.00 -0.025 A ATOM 28 C LIG 1 -2.554 0.996 -0.065 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -3.681 1.137 0.751 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.872 1.668 0.240 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -4.915 2.052 -1.107 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.786 1.910 -1.921 0.00 0.00 +0.008 A BRANCH 30 33 ATOM 33 C LIG 1 -6.088 1.823 1.128 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.588 0.541 1.632 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -7.143 -0.322 0.573 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -8.196 -1.185 1.268 0.00 0.00 +0.181 C ATOM 37 F LIG 1 -9.411 -0.937 0.703 0.00 0.00 -0.244 F ATOM 38 C LIG 1 -8.226 -0.697 2.705 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -7.676 0.714 2.596 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 25 TORSDOF 5