REMARK Name = BDB018068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.861 -0.958 0.052 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 0.648 -2.362 0.509 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.825 -3.391 -0.589 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.752 -4.354 -0.176 0.00 0.00 +0.040 A ATOM 5 C LIG 1 2.097 -5.435 -0.958 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.480 -5.537 -2.207 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.555 -4.573 -2.647 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 1.866 -6.865 -3.234 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 2.257 -4.035 1.076 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.968 -4.550 1.577 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.221 -3.485 -1.834 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.716 -2.845 1.557 0.00 0.00 +0.243 C ATOM 13 O LIG 1 2.063 -2.288 2.586 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.790 -2.334 1.073 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.931 -0.915 1.643 0.00 0.00 +0.104 C ATOM 16 C LIG 1 -2.141 -0.219 1.056 0.00 0.00 +0.225 C ATOM 17 O LIG 1 -3.260 -0.710 1.097 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -1.745 1.009 0.528 0.00 0.00 -0.270 N ATOM 19 C LIG 1 -0.328 1.226 0.718 0.00 0.00 +0.133 C ATOM 20 C LIG 1 0.271 -0.121 1.127 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -1.198 -3.501 1.961 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.975 -3.544 3.345 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -0.373 -2.514 3.955 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.357 -4.652 4.106 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.074 -4.688 5.806 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.963 -5.748 3.496 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.189 -5.731 2.121 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.810 -4.620 1.364 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 18 29 ATOM 29 C LIG 1 -2.584 1.982 -0.086 0.00 0.00 +0.036 A ATOM 30 C LIG 1 -3.934 1.726 -0.364 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -4.749 2.686 -0.982 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -4.231 3.936 -1.324 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -2.885 4.210 -1.065 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -2.076 3.242 -0.452 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 -5.126 4.922 -1.984 0.00 0.00 +0.267 C ATOM 36 N LIG 1 -4.809 6.252 -1.812 0.00 0.00 -0.193 N ATOM 37 H LIG 1 -4.262 6.571 -1.020 0.00 0.00 +0.183 HD ATOM 38 O LIG 1 -6.120 4.565 -2.611 0.00 0.00 -0.268 OA BRANCH 36 39 ATOM 39 O LIG 1 -5.794 7.157 -2.282 0.00 0.00 -0.295 OA ATOM 40 H LIG 1 -6.469 6.550 -2.666 0.00 0.00 +0.241 HD ENDBRANCH 36 39 ENDBRANCH 32 35 ENDBRANCH 18 29 BRANCH 1 41 ATOM 41 C LIG 1 2.273 -0.643 -0.234 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 42 C LIG 1 3.247 2.967 -1.022 0.00 0.00 +0.121 A ATOM 43 C LIG 1 3.112 1.746 -0.355 0.00 0.00 +0.050 A ATOM 44 C LIG 1 2.451 0.668 -0.971 0.00 0.00 -0.030 A ATOM 45 C LIG 1 1.944 0.825 -2.273 0.00 0.00 +0.005 A ATOM 46 C LIG 1 2.072 2.044 -2.936 0.00 0.00 +0.004 A ATOM 47 C LIG 1 2.713 3.113 -2.307 0.00 0.00 +0.045 A BRANCH 42 48 ATOM 48 O LIG 1 3.850 4.088 -0.518 0.00 0.00 -0.492 OA BRANCH 48 50 ATOM 49 C LIG 1 5.431 5.215 0.868 0.00 0.00 +0.048 C ATOM 50 C LIG 1 4.742 3.892 0.582 0.00 0.00 +0.225 C ENDBRANCH 48 50 ENDBRANCH 42 48 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8