REMARK Name = BDB027008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 -2.373 0.622 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.895 -3.321 0.859 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.982 -0.363 0.861 0.00 0.00 +0.004 A ATOM 4 C LIG 1 3.736 -1.502 1.641 0.00 0.00 +0.036 A ATOM 5 C LIG 1 2.457 -2.078 1.621 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.396 -1.568 0.865 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.255 -2.412 1.109 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.688 -3.402 1.981 0.00 0.00 +0.095 A ATOM 9 C LIG 1 1.666 -0.426 0.080 0.00 0.00 +0.011 A ATOM 10 N LIG 1 1.999 -3.189 2.284 0.00 0.00 -0.360 N ATOM 11 H LIG 1 2.562 -3.762 2.898 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 2.945 0.160 0.087 0.00 0.00 +0.011 A BRANCH 3 16 ATOM 13 C LIG 1 7.960 2.486 -0.002 0.00 0.00 +0.150 C ATOM 14 N LIG 1 7.059 1.482 0.502 0.00 0.00 -0.339 N ATOM 15 C LIG 1 5.754 1.306 0.136 0.00 0.00 +0.115 A ATOM 16 C LIG 1 5.312 0.232 0.882 0.00 0.00 +0.089 A ATOM 17 N LIG 1 6.333 -0.235 1.686 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 7.366 0.536 1.433 0.00 0.00 +0.199 A ENDBRANCH 3 16 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 -1.661 -1.147 -0.164 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 -1.388 -1.232 -1.662 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -1.305 -2.455 -2.346 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -1.065 -2.486 -3.723 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.922 -1.299 -4.437 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.028 -0.077 -3.779 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.266 -0.043 -2.404 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 -3.132 -1.003 0.034 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 -3.519 -1.949 -0.048 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.488 -0.472 1.357 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.360 1.059 1.474 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -4.494 1.829 0.834 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -5.406 2.538 1.630 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.451 3.257 1.044 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -6.590 3.271 -0.342 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -7.878 4.157 -1.063 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -5.694 2.573 -1.146 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.649 1.856 -0.560 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 1 19 TORSDOF 8