REMARK Name = BDB022794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.003 -2.026 -0.919 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -3.599 -1.817 -1.468 0.00 0.00 +0.165 C ATOM 3 O LIG 1 -2.654 -2.484 -0.612 0.00 0.00 -0.342 OA ATOM 4 C LIG 1 -1.499 -1.638 -0.626 0.00 0.00 +0.165 C ATOM 5 C LIG 1 -2.119 -0.258 -0.678 0.00 0.00 +0.174 C ATOM 6 C LIG 1 -2.475 0.050 0.788 0.00 0.00 +0.121 C ATOM 7 C LIG 1 -1.527 -0.807 1.651 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.694 -1.677 0.674 0.00 0.00 +0.057 C ATOM 9 O LIG 1 -3.285 -0.416 -1.491 0.00 0.00 -0.341 OA ATOM 10 C LIG 1 -3.488 -2.367 -2.888 0.00 0.00 +0.074 C ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -2.441 1.467 1.121 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.486 2.156 1.692 0.00 0.00 +0.146 A ATOM 13 C LIG 1 -3.089 3.476 1.865 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -4.048 4.304 2.429 0.00 0.00 +0.142 A ATOM 15 N LIG 1 -5.262 3.862 2.782 0.00 0.00 -0.223 NA ATOM 16 C LIG 1 -5.507 2.561 2.559 0.00 0.00 +0.225 A ATOM 17 CL LIG 1 -3.673 5.938 2.690 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 -1.755 3.572 1.391 0.00 0.00 +0.032 A ATOM 19 N LIG 1 -4.684 1.641 2.026 0.00 0.00 -0.218 NA ATOM 20 C LIG 1 -1.378 2.322 0.947 0.00 0.00 +0.089 A ENDBRANCH 6 11 BRANCH 8 21 ATOM 21 C LIG 1 -0.628 -3.095 1.228 0.00 0.00 +0.232 C ATOM 22 O LIG 1 0.396 -3.609 1.670 0.00 0.00 -0.300 OA ENDBRANCH 8 21 BRANCH 8 23 ATOM 23 C LIG 1 0.725 -1.069 0.526 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 1.620 -1.740 -0.528 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 3.033 -1.216 -0.453 0.00 0.00 -0.043 A ATOM 26 C LIG 1 3.422 -0.089 -1.196 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.710 0.433 -1.136 0.00 0.00 +0.076 A ATOM 28 C LIG 1 5.649 -0.196 -0.297 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.945 0.332 -0.243 0.00 0.00 +0.036 A ATOM 30 C LIG 1 7.262 1.445 -1.011 0.00 0.00 +0.081 A ATOM 31 C LIG 1 6.268 2.014 -1.810 0.00 0.00 +0.135 A ATOM 32 CL LIG 1 8.856 2.097 -0.932 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 5.262 -1.317 0.451 0.00 0.00 +0.133 A ATOM 34 F LIG 1 6.147 -1.921 1.259 0.00 0.00 -0.205 F ATOM 35 N LIG 1 5.015 1.515 -1.874 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 3.970 -1.826 0.382 0.00 0.00 +0.042 A BRANCH 31 37 ATOM 37 N LIG 1 6.514 3.104 -2.644 0.00 0.00 -0.342 N ATOM 38 H LIG 1 5.635 3.393 -3.061 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 6.997 3.854 -2.160 0.00 0.00 +0.144 HD ENDBRANCH 31 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 6