REMARK Name = BDB008077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.062 0.721 -0.450 0.00 0.00 +0.174 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.538 2.737 -0.747 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.439 1.972 -1.143 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -0.075 2.574 -2.345 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.668 3.726 -2.591 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.426 4.572 -3.681 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.607 4.219 -4.553 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.365 3.071 -4.348 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -0.942 5.226 -5.910 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.107 2.242 -3.250 0.00 0.00 +0.012 A ATOM 11 N LIG 1 1.612 3.814 -1.600 0.00 0.00 -0.349 N ATOM 12 H LIG 1 2.311 4.542 -1.531 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 2.481 2.495 0.322 0.00 0.00 +0.356 C ATOM 14 O LIG 1 2.549 1.468 0.986 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 3.301 3.574 0.461 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 5.111 4.705 1.532 0.00 0.00 +0.048 C ATOM 17 C LIG 1 4.284 3.435 1.494 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 0.541 -0.533 -1.139 0.00 0.00 +0.235 C ATOM 19 N LIG 1 1.772 -0.898 -0.620 0.00 0.00 -0.310 N ATOM 20 H LIG 1 2.142 -0.382 0.174 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.009 -1.159 -2.045 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 2.424 -2.127 -0.996 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 2.078 -3.229 -0.028 0.00 0.00 -0.030 A ATOM 24 C LIG 1 2.842 -3.433 1.130 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.500 -4.440 2.034 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.389 -5.248 1.793 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.616 -5.046 0.651 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.955 -4.038 -0.252 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 N LIG 1 -1.535 0.720 -0.451 0.00 0.00 -0.290 NA ATOM 30 H LIG 1 -1.886 1.608 -0.096 0.00 0.00 +0.124 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.151 -0.394 0.310 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 C LIG 1 -3.612 -0.487 -0.165 0.00 0.00 +0.324 C ATOM 33 O LIG 1 -4.455 0.388 0.006 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.837 -1.675 -0.797 0.00 0.00 -0.467 OA ATOM 35 C LIG 1 -5.159 -1.816 -1.312 0.00 0.00 +0.280 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -2.109 -0.135 1.833 0.00 0.00 +0.033 C BRANCH 36 37 ATOM 37 C LIG 1 -2.436 -1.326 2.763 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -3.902 -1.752 2.727 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -1.522 -2.526 2.522 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 13