REMARK Name = BDB040549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.833 1.056 -0.769 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.212 0.216 -1.819 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.519 -0.283 -1.905 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 2.858 -1.280 -3.281 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.493 0.028 -0.933 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.096 0.890 0.113 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 4.176 1.418 1.361 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.786 1.386 0.195 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.905 -0.546 -1.032 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.363 -1.260 0.238 0.00 0.00 +0.227 C ATOM 11 O LIG 1 4.608 -1.926 0.944 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 6.705 -1.195 0.525 0.00 0.00 -0.256 N ATOM 13 H LIG 1 7.000 -1.683 1.361 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 7.715 -0.733 -0.279 0.00 0.00 +0.219 C ATOM 15 O LIG 1 8.893 -0.892 0.028 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 7.302 -0.108 -1.589 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.916 0.510 -1.492 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.583 1.552 -0.660 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.803 0.715 -0.035 0.00 0.00 +0.228 C ATOM 20 N LIG 1 -1.429 0.542 -0.068 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -0.995 -0.136 0.544 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -3.320 1.696 -0.566 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.583 -0.382 0.722 0.00 0.00 +0.117 C ATOM 24 C LIG 1 -3.215 -0.320 2.215 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -3.233 -1.775 0.169 0.00 0.00 +0.030 C BRANCH 23 29 ATOM 26 C LIG 1 -8.393 0.671 1.412 0.00 0.00 +0.069 C ATOM 27 C LIG 1 -7.132 0.288 0.749 0.00 0.00 +0.076 A ATOM 28 N LIG 1 -5.953 0.213 1.453 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -5.054 -0.127 0.546 0.00 0.00 +0.210 A ATOM 30 O LIG 1 -5.578 -0.328 -0.707 0.00 0.00 -0.447 OA ATOM 31 C LIG 1 -6.901 -0.044 -0.565 0.00 0.00 +0.220 A ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5