REMARK Name = BDB004787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.126 -0.970 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.632 0.221 -1.349 0.00 0.00 -0.025 A ATOM 3 C LIG 1 -1.700 -0.344 -0.625 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -3.027 -0.049 -0.946 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -3.286 0.833 -2.002 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -2.240 1.408 -2.724 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.920 1.106 -2.399 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -4.145 -0.583 -0.270 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -5.045 -0.274 -0.620 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.153 -1.490 0.780 0.00 0.00 +0.254 C ATOM 11 O LIG 1 -3.151 -1.984 1.284 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.494 -1.878 1.311 0.00 0.00 +0.107 A ATOM 13 C LIG 1 -6.687 -1.541 0.664 0.00 0.00 +0.138 A ATOM 14 F LIG 1 -6.679 -0.830 -0.474 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -7.931 -1.923 1.173 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -8.004 -2.658 2.352 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -6.829 -3.003 3.014 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -5.590 -2.615 2.497 0.00 0.00 +0.138 A ATOM 19 F LIG 1 -4.502 -2.968 3.196 0.00 0.00 -0.205 F ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 1.474 1.129 -0.586 0.00 0.00 -0.322 N ATOM 21 H LIG 1 0.811 1.743 -0.115 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 2.612 1.022 0.245 0.00 0.00 +0.130 A ATOM 23 C LIG 1 3.293 2.196 0.632 0.00 0.00 +0.041 A ATOM 24 C LIG 1 4.405 2.032 1.481 0.00 0.00 +0.088 A ATOM 25 C LIG 1 5.091 3.196 1.889 0.00 0.00 +0.063 A ATOM 26 C LIG 1 4.687 4.475 1.457 0.00 0.00 +0.015 A ATOM 27 C LIG 1 3.601 4.623 0.610 0.00 0.00 +0.002 A ATOM 28 N LIG 1 4.785 0.795 1.875 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 4.081 -0.250 1.427 0.00 0.00 +0.223 A ATOM 30 C LIG 1 2.911 3.491 0.200 0.00 0.00 +0.013 A ATOM 31 N LIG 1 3.017 -0.197 0.629 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 6.282 3.171 2.796 0.00 0.00 +0.244 C ATOM 33 O LIG 1 6.857 4.202 3.130 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 6.727 1.967 3.254 0.00 0.00 -0.325 N ATOM 35 H LIG 1 7.532 1.940 3.863 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 6.266 1.103 2.982 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 1.559 -0.803 -2.132 0.00 0.00 +0.055 C BRANCH 37 38 ATOM 38 C LIG 1 0.998 -2.188 -2.453 0.00 0.00 +0.161 C BRANCH 38 40 ATOM 39 C LIG 1 2.912 -3.423 -3.143 0.00 0.00 +0.193 C ATOM 40 O LIG 1 1.702 -2.792 -3.541 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9