REMARK Name = BDB011912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.596 -0.406 0.249 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.373 -1.278 -0.206 0.00 0.00 -0.280 N ATOM 3 C LIG 1 1.266 -1.951 0.763 0.00 0.00 +0.193 C ATOM 4 C LIG 1 1.868 -3.062 -0.059 0.00 0.00 -0.014 A ATOM 5 C LIG 1 1.351 -3.043 -1.360 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.757 -3.970 -2.305 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.700 -4.929 -1.929 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.218 -4.951 -0.624 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.800 -4.015 0.323 0.00 0.00 +0.006 A ATOM 10 C LIG 1 0.352 -1.946 -1.508 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -0.685 -0.123 1.449 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 2.364 -1.012 1.330 0.00 0.00 +0.242 C ATOM 13 N LIG 1 2.635 0.071 0.508 0.00 0.00 -0.279 N ATOM 14 H LIG 1 2.221 0.032 -0.418 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 3.004 -1.321 2.333 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 3.552 1.121 0.723 0.00 0.00 +0.105 A ATOM 17 C LIG 1 3.916 1.872 -0.402 0.00 0.00 +0.147 A ATOM 18 F LIG 1 3.403 1.552 -1.601 0.00 0.00 -0.203 F ATOM 19 C LIG 1 4.812 2.937 -0.323 0.00 0.00 +0.040 A ATOM 20 C LIG 1 5.362 3.281 0.908 0.00 0.00 +0.006 A ATOM 21 C LIG 1 4.996 2.563 2.046 0.00 0.00 +0.040 A ATOM 22 C LIG 1 4.095 1.497 1.953 0.00 0.00 +0.147 A ATOM 23 F LIG 1 3.724 0.916 3.100 0.00 0.00 -0.203 F ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 -1.489 0.302 -0.810 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -0.786 1.510 -1.409 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -0.092 2.435 -0.610 0.00 0.00 +0.006 A ATOM 27 C LIG 1 0.541 3.538 -1.185 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.482 3.737 -2.562 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.218 2.839 -3.365 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.853 1.736 -2.793 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -3.756 -0.192 -0.038 0.00 0.00 +0.231 C ATOM 32 N LIG 1 -2.726 0.716 -0.169 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.637 1.423 0.551 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -3.738 -1.295 -0.584 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.903 0.272 0.889 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -4.600 -0.242 2.296 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -7.337 0.101 1.137 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.176 -0.206 0.322 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.104 -1.214 0.164 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7