REMARK Name = BDB019594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.136 0.627 -1.186 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.125 -0.625 -0.556 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.319 -1.222 -0.118 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.527 -0.537 -0.336 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.558 0.706 -0.989 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.352 1.283 -1.407 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.306 -2.536 0.544 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -2.063 -3.604 0.046 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -2.026 -4.836 0.695 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -2.828 -5.988 0.168 0.00 0.00 +0.065 C ATOM 11 N LIG 1 -1.283 -5.052 1.804 0.00 0.00 -0.260 NA ATOM 12 C LIG 1 -0.560 -4.016 2.276 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -0.537 -2.761 1.690 0.00 0.00 +0.028 A ENDBRANCH 3 7 BRANCH 1 16 ATOM 14 N LIG 1 2.267 0.962 -0.969 0.00 0.00 -0.307 N ATOM 15 H LIG 1 2.189 0.525 -0.062 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 1.117 1.279 -1.658 0.00 0.00 +0.244 C ATOM 17 O LIG 1 1.089 2.072 -2.591 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 3.505 1.641 -1.274 0.00 0.00 +0.140 C BRANCH 18 23 ATOM 19 C LIG 1 6.769 -0.324 0.788 0.00 0.00 +0.138 A ATOM 20 C LIG 1 6.144 0.803 1.344 0.00 0.00 +0.083 A ATOM 21 CL LIG 1 6.633 1.442 2.876 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 5.097 1.447 0.676 0.00 0.00 +0.028 A ATOM 23 C LIG 1 4.655 0.978 -0.567 0.00 0.00 -0.029 A ATOM 24 C LIG 1 5.270 -0.154 -1.117 0.00 0.00 +0.009 A ATOM 25 C LIG 1 6.319 -0.796 -0.449 0.00 0.00 +0.047 A BRANCH 19 27 ATOM 26 C LIG 1 8.466 -2.000 0.942 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.784 -0.891 1.514 0.00 0.00 -0.494 OA ENDBRANCH 19 27 ENDBRANCH 18 23 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -3.865 1.433 -1.201 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -4.028 2.431 -0.162 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -3.771 2.096 0.758 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.134 3.205 -0.145 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -5.252 3.967 0.973 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -4.374 4.373 1.272 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -6.305 4.929 0.712 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -7.003 4.299 -0.497 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -6.044 3.312 -1.065 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8