REMARK Name = BDB040967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.072 1.104 -0.096 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.794 -0.047 0.278 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.317 -1.341 0.150 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.194 -2.139 0.918 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.168 -1.397 1.455 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.150 -3.591 1.220 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.073 -1.599 -0.628 0.00 0.00 +0.102 C ATOM 8 C LIG 1 0.924 -0.463 -0.343 0.00 0.00 +0.173 C ATOM 9 N LIG 1 -3.058 -0.182 0.853 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.262 0.924 -0.532 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.962 1.868 -0.915 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.216 0.633 0.773 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -5.172 0.574 1.798 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -6.329 1.352 1.720 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.549 2.166 0.611 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.622 2.193 -0.431 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.463 1.418 -0.357 0.00 0.00 +0.028 A ENDBRANCH 9 12 BRANCH 7 18 ATOM 18 C LIG 1 0.537 -2.969 -0.490 0.00 0.00 +0.058 A ATOM 19 N LIG 1 1.027 -3.395 0.738 0.00 0.00 -0.252 NA ATOM 20 C LIG 1 1.531 -4.604 0.633 0.00 0.00 +0.156 A ATOM 21 S LIG 1 1.454 -5.313 -0.922 0.00 0.00 -0.084 S ATOM 22 C LIG 1 0.688 -3.896 -1.509 0.00 0.00 +0.070 A ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 N LIG 1 1.481 -0.455 1.025 0.00 0.00 -0.299 N ATOM 24 H LIG 1 0.809 -0.438 1.785 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.696 0.052 1.406 0.00 0.00 +0.245 C ATOM 26 O LIG 1 2.881 0.451 2.551 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.797 0.105 0.426 0.00 0.00 +0.037 A ATOM 28 C LIG 1 4.444 1.323 0.197 0.00 0.00 +0.025 A ATOM 29 C LIG 1 5.502 1.393 -0.721 0.00 0.00 +0.056 A ATOM 30 C LIG 1 5.911 0.218 -1.378 0.00 0.00 +0.012 A ATOM 31 C LIG 1 5.274 -1.000 -1.129 0.00 0.00 +0.001 A ATOM 32 C LIG 1 4.218 -1.060 -0.222 0.00 0.00 +0.013 A BRANCH 29 33 ATOM 33 C LIG 1 6.220 2.695 -0.976 0.00 0.00 +0.417 C ATOM 34 F LIG 1 6.525 2.876 -2.292 0.00 0.00 -0.166 F ATOM 35 F LIG 1 7.403 2.773 -0.307 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.506 3.794 -0.607 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 25 27 ENDBRANCH 8 23 BRANCH 1 38 ATOM 37 C LIG 1 -1.660 3.365 -1.012 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.454 2.485 0.216 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6