REMARK Name = BDB051996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.894 0.066 1.064 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.047 -1.049 0.248 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.506 -1.781 0.003 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.235 -0.552 0.944 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.588 0.343 1.448 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.004 2.709 2.340 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.792 3.211 1.869 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.781 2.334 1.457 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.972 0.946 1.501 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.184 0.448 1.990 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.192 1.326 2.400 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.929 4.865 2.725 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.070 3.450 2.772 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.218 -1.616 -0.423 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.620 -2.936 -0.185 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.743 -3.461 -0.832 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.484 -2.683 -1.726 0.00 0.00 +0.130 A ATOM 18 C LIG 1 -5.092 -1.365 -1.961 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.967 -0.838 -1.315 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -6.548 -3.328 -2.286 0.00 0.00 -0.406 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.314 -2.625 -3.250 0.00 0.00 +0.575 C ATOM 22 F LIG 1 -6.552 -2.247 -4.299 0.00 0.00 -0.133 F ATOM 23 F LIG 1 -8.284 -3.444 -3.712 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -7.904 -1.540 -2.705 0.00 0.00 -0.133 F ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 25 ATOM 25 C LIG 1 1.719 -0.562 1.163 0.00 0.00 +0.291 C BRANCH 25 26 ATOM 26 O LIG 1 2.329 -0.144 -0.059 0.00 0.00 -0.485 OA BRANCH 26 27 ATOM 27 C LIG 1 3.694 -0.138 -0.105 0.00 0.00 +0.122 A ATOM 28 C LIG 1 4.232 0.231 -1.340 0.00 0.00 +0.052 A ATOM 29 C LIG 1 5.620 0.275 -1.544 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.164 0.674 -2.889 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.483 -0.061 -0.489 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.944 -0.420 0.750 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.556 -0.459 0.941 0.00 0.00 +0.049 A BRANCH 31 34 ATOM 34 O LIG 1 7.821 0.007 -0.773 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 8.725 -0.495 0.202 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 10.155 -0.484 -0.306 0.00 0.00 +0.343 C ATOM 37 O LIG 1 11.153 -0.374 0.391 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 10.278 -0.679 -1.635 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 11.244 -0.653 -1.798 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 12