REMARK Name = BDB061698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.571 -1.254 0.225 0.00 0.00 +0.125 A ATOM 2 N LIG 1 -1.116 -0.387 -0.651 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 -0.387 0.690 -1.011 0.00 0.00 +0.123 A ATOM 4 C LIG 1 0.885 0.969 -0.523 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.439 0.073 0.397 0.00 0.00 +0.076 A ATOM 6 N LIG 1 2.663 0.260 0.926 0.00 0.00 -0.249 NA ATOM 7 C LIG 1 3.388 1.350 0.558 0.00 0.00 +0.073 A ATOM 8 C LIG 1 2.897 2.282 -0.356 0.00 0.00 +0.027 A ATOM 9 C LIG 1 1.633 2.091 -0.902 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.695 -1.034 0.764 0.00 0.00 +0.072 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.274 -2.402 0.656 0.00 0.00 -0.297 N ATOM 12 H LIG 1 -0.665 -3.217 0.648 0.00 0.00 +0.154 HD BRANCH 11 15 ATOM 13 C LIG 1 -4.976 -2.270 -0.049 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -3.644 -1.865 0.161 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -2.609 -2.786 0.381 0.00 0.00 +0.070 A ATOM 16 C LIG 1 -2.946 -4.145 0.430 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -1.984 -5.051 0.670 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -4.245 -4.584 0.221 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -5.250 -3.649 -0.024 0.00 0.00 +0.026 A BRANCH 13 25 ATOM 20 C LIG 1 -8.800 2.954 -0.972 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -9.037 1.666 -0.225 0.00 0.00 +0.213 C ATOM 22 N LIG 1 -8.019 0.721 -0.253 0.00 0.00 -0.299 N ATOM 23 C LIG 1 -6.927 0.739 -1.237 0.00 0.00 +0.126 C ATOM 24 C LIG 1 -5.674 -0.012 -0.749 0.00 0.00 +0.124 C ATOM 25 N LIG 1 -6.031 -1.375 -0.301 0.00 0.00 -0.327 N ATOM 26 C LIG 1 -7.051 -1.356 0.777 0.00 0.00 +0.124 C ATOM 27 C LIG 1 -8.310 -0.600 0.318 0.00 0.00 +0.126 C ATOM 28 O LIG 1 -10.089 1.492 0.390 0.00 0.00 -0.276 OA ENDBRANCH 13 25 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 C LIG 1 4.791 1.527 1.159 0.00 0.00 +0.108 C ATOM 30 C LIG 1 4.974 0.686 2.436 0.00 0.00 +0.048 C BRANCH 29 31 ATOM 31 C LIG 1 5.889 1.260 0.088 0.00 0.00 +0.029 C ATOM 32 C LIG 1 5.799 -0.137 -0.570 0.00 0.00 +0.022 C ATOM 33 C LIG 1 7.149 -0.657 -1.084 0.00 0.00 +0.084 C ATOM 34 N LIG 1 7.949 0.447 -1.607 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 9.116 -0.030 -2.343 0.00 0.00 +0.104 C ATOM 36 C LIG 1 8.342 1.388 -0.547 0.00 0.00 +0.084 C ATOM 37 C LIG 1 7.322 1.493 0.597 0.00 0.00 +0.022 C ENDBRANCH 29 31 BRANCH 29 38 ATOM 38 O LIG 1 4.924 2.901 1.584 0.00 0.00 -0.382 OA ATOM 39 H LIG 1 4.164 3.086 2.165 0.00 0.00 +0.211 HD ENDBRANCH 29 38 ENDBRANCH 7 29 TORSDOF 6