REMARK Name = BDB029459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.368 -0.615 -1.458 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.698 -0.953 -1.105 0.00 0.00 +0.045 A ATOM 3 C LIG 1 -2.429 -1.769 -1.988 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -1.896 -2.181 -3.215 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.607 -1.790 -3.577 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.156 -1.014 -2.702 0.00 0.00 +0.016 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.852 -0.000 -0.644 0.00 0.00 -0.191 N ATOM 8 H LIG 1 2.193 -0.890 -0.992 0.00 0.00 +0.183 HD ATOM 9 C LIG 1 0.485 0.182 -0.519 0.00 0.00 +0.268 C ATOM 10 O LIG 1 -0.041 0.909 0.319 0.00 0.00 -0.268 OA BRANCH 7 11 ATOM 11 O LIG 1 2.589 0.483 0.467 0.00 0.00 -0.279 OA BRANCH 11 12 ATOM 12 C LIG 1 3.212 1.717 0.094 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 C LIG 1 4.177 2.124 1.193 0.00 0.00 +0.151 C BRANCH 13 14 ATOM 14 C LIG 1 5.417 1.268 1.163 0.00 0.00 +0.309 C ATOM 15 O LIG 1 5.815 0.628 0.200 0.00 0.00 -0.251 OA BRANCH 14 17 ATOM 16 C LIG 1 7.266 0.592 2.434 0.00 0.00 +0.280 C ATOM 17 O LIG 1 6.063 1.358 2.361 0.00 0.00 -0.468 OA ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 N LIG 1 -2.264 -0.537 0.123 0.00 0.00 -0.312 N ATOM 19 H LIG 1 -1.597 -0.012 0.709 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.586 -0.209 0.498 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.895 -0.121 1.868 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -2.926 -0.316 2.776 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -5.180 0.161 2.324 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -6.196 0.364 1.397 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -8.122 0.788 2.047 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -5.924 0.288 0.031 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.626 0.002 -0.413 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 2 18 BRANCH 4 28 ATOM 28 C LIG 1 -2.674 -3.001 -4.097 0.00 0.00 +0.099 C ATOM 29 N LIG 1 -3.301 -3.661 -4.816 0.00 0.00 -0.191 NA ENDBRANCH 4 28 TORSDOF 9