REMARK Name = BDB047587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.127 -1.090 -1.545 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -3.818 -1.374 -1.157 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -3.376 -1.370 0.250 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -1.889 -1.671 0.513 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -0.901 -0.798 -0.139 0.00 0.00 -0.296 N ATOM 6 C LIG 1 0.435 -1.028 0.196 0.00 0.00 +0.247 C ATOM 7 O LIG 1 0.786 -1.832 1.056 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.370 0.246 -1.055 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -1.925 -0.305 -2.366 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -2.815 -1.534 -2.207 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -5.509 -1.001 -2.707 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 -7.302 0.495 1.020 0.00 0.00 +0.216 A ATOM 13 N LIG 1 -8.054 -0.532 1.467 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -7.842 -1.733 0.892 0.00 0.00 +0.134 A ATOM 15 CL LIG 1 -8.837 -2.993 1.492 0.00 0.00 -0.062 Cl ATOM 16 C LIG 1 -6.905 -1.979 -0.087 0.00 0.00 +0.053 A ATOM 17 C LIG 1 -6.136 -0.897 -0.494 0.00 0.00 +0.045 A ATOM 18 C LIG 1 -6.335 0.370 0.043 0.00 0.00 +0.080 A BRANCH 12 20 ATOM 19 C LIG 1 -8.508 1.821 2.526 0.00 0.00 +0.279 C ATOM 20 O LIG 1 -7.467 1.756 1.556 0.00 0.00 -0.480 OA ENDBRANCH 12 20 ENDBRANCH 1 17 BRANCH 6 21 ATOM 21 C LIG 1 1.496 -0.272 -0.495 0.00 0.00 +0.037 A ATOM 22 C LIG 1 2.283 0.613 0.250 0.00 0.00 +0.017 A ATOM 23 C LIG 1 3.332 1.310 -0.365 0.00 0.00 -0.041 A ATOM 24 C LIG 1 3.553 1.123 -1.738 0.00 0.00 +0.004 A ATOM 25 C LIG 1 2.779 0.221 -2.473 0.00 0.00 +0.001 A ATOM 26 C LIG 1 1.755 -0.490 -1.849 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 4.186 2.264 0.439 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 5.682 2.058 0.239 0.00 0.00 +0.074 A ATOM 29 C LIG 1 6.368 0.901 0.872 0.00 0.00 +0.011 A ATOM 30 C LIG 1 7.732 0.760 0.628 0.00 0.00 +0.050 A ATOM 31 C LIG 1 8.453 -0.305 1.184 0.00 0.00 +0.014 A ATOM 32 C LIG 1 7.800 -1.235 1.991 0.00 0.00 +0.001 A ATOM 33 C LIG 1 6.435 -1.100 2.241 0.00 0.00 +0.001 A ATOM 34 C LIG 1 8.417 1.749 -0.219 0.00 0.00 +0.272 A ATOM 35 O LIG 1 9.615 1.665 -0.461 0.00 0.00 -0.266 OA ATOM 36 N LIG 1 7.636 2.764 -0.715 0.00 0.00 -0.242 N ATOM 37 H LIG 1 8.093 3.455 -1.302 0.00 0.00 +0.192 HD ATOM 38 C LIG 1 5.718 -0.035 1.686 0.00 0.00 +0.010 A ATOM 39 N LIG 1 6.303 2.926 -0.506 0.00 0.00 -0.175 NA ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 6 21 TORSDOF 5