REMARK Name = BDB008049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.655 -0.055 -0.227 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.259 -0.333 -0.293 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.961 -0.828 -0.101 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.104 -2.231 0.239 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.465 -2.521 0.284 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.976 -3.788 0.597 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.059 -4.802 0.872 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.691 -4.563 0.836 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -3.635 -6.378 1.261 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.205 -3.286 0.522 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.130 -1.368 -0.032 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -5.136 -1.277 -0.095 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.809 0.947 -0.688 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -5.010 1.175 -0.754 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.832 1.837 -0.992 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -3.592 4.049 -0.340 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -3.275 3.109 -1.488 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.509 -0.888 -0.842 0.00 0.00 +0.239 C ATOM 19 N LIG 1 1.692 -0.876 -0.123 0.00 0.00 -0.309 N ATOM 20 H LIG 1 1.764 -0.160 0.591 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.379 -1.506 -1.897 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 2.949 -1.510 -0.552 0.00 0.00 +0.026 C ATOM 23 C LIG 1 2.774 -3.025 -0.749 0.00 0.00 +0.031 C ATOM 24 C LIG 1 3.992 -1.293 0.559 0.00 0.00 +0.031 C ATOM 25 C LIG 1 3.470 -0.866 -1.846 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 -0.338 0.616 1.056 0.00 0.00 -0.284 N ATOM 27 C LIG 1 -0.212 -0.076 2.243 0.00 0.00 +0.329 C ATOM 28 O LIG 1 0.111 0.419 3.316 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 -0.144 2.062 1.062 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 1.246 2.469 0.655 0.00 0.00 +0.008 A ATOM 31 C LIG 1 1.513 2.872 -0.656 0.00 0.00 +0.163 A ATOM 32 F LIG 1 0.520 2.898 -1.558 0.00 0.00 -0.202 F ATOM 33 C LIG 1 2.798 3.242 -1.039 0.00 0.00 +0.159 A ATOM 34 F LIG 1 3.040 3.624 -2.300 0.00 0.00 -0.202 F ATOM 35 C LIG 1 3.843 3.215 -0.122 0.00 0.00 +0.041 A ATOM 36 C LIG 1 3.596 2.814 1.191 0.00 0.00 +0.003 A ATOM 37 C LIG 1 2.305 2.441 1.578 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9