REMARK Name = BDB064512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.352 0.514 0.473 0.00 0.00 -0.173 NA ATOM 2 C LIG 1 -1.162 -0.394 0.635 0.00 0.00 +0.084 C ATOM 3 C LIG 1 -1.548 -1.781 1.201 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -2.655 -2.483 0.377 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.105 -3.757 0.960 0.00 0.00 -0.299 NA ATOM 6 C LIG 1 -2.514 -4.116 2.247 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -2.583 -2.955 3.229 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -4.511 -4.119 0.859 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -5.184 -3.521 -0.365 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -5.148 -2.013 -0.236 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -3.711 -1.484 -0.166 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -1.843 -1.724 2.713 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -3.685 -0.144 0.566 0.00 0.00 +0.115 C ENDROOT BRANCH 1 15 ATOM 14 O LIG 1 -0.950 2.605 1.051 0.00 0.00 -0.153 OA ATOM 15 S LIG 1 -2.241 2.008 1.317 0.00 0.00 +0.061 S ATOM 16 O LIG 1 -2.697 1.784 2.672 0.00 0.00 -0.153 OA BRANCH 15 17 ATOM 17 C LIG 1 -3.446 3.016 0.484 0.00 0.00 +0.106 A ATOM 18 C LIG 1 -4.582 3.460 1.166 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -5.516 4.254 0.497 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -5.323 4.606 -0.851 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -4.166 4.162 -1.514 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -3.229 3.368 -0.851 0.00 0.00 +0.029 A BRANCH 20 23 ATOM 23 C LIG 1 -6.326 5.485 -1.560 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -6.080 6.810 -1.369 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -7.605 5.276 -1.141 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -6.342 5.297 -2.909 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 2 27 ATOM 27 C LIG 1 -0.476 -0.537 -0.747 0.00 0.00 +0.021 C BRANCH 27 28 ATOM 28 C LIG 1 0.376 0.661 -1.195 0.00 0.00 +0.009 C BRANCH 28 29 ATOM 29 C LIG 1 1.574 0.991 -0.296 0.00 0.00 +0.076 C BRANCH 29 30 ATOM 30 C LIG 1 2.517 -0.161 -0.146 0.00 0.00 +0.132 A ATOM 31 N LIG 1 3.553 -0.519 -0.983 0.00 0.00 -0.196 N ATOM 32 C LIG 1 4.167 -1.649 -0.478 0.00 0.00 +0.092 A ATOM 33 C LIG 1 3.423 -1.942 0.662 0.00 0.00 +0.092 A ATOM 34 C LIG 1 3.754 -3.051 1.454 0.00 0.00 +0.050 A ATOM 35 C LIG 1 4.839 -3.840 1.070 0.00 0.00 +0.043 A ATOM 36 C LIG 1 5.582 -3.540 -0.071 0.00 0.00 +0.022 A ATOM 37 CL LIG 1 5.268 -5.207 2.025 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 5.262 -2.436 -0.871 0.00 0.00 +0.031 A ATOM 39 N LIG 1 2.421 -1.028 0.848 0.00 0.00 -0.231 NA BRANCH 31 40 ATOM 40 S LIG 1 4.176 0.383 -2.274 0.00 0.00 +0.086 S ATOM 41 O LIG 1 4.642 -0.592 -3.242 0.00 0.00 -0.148 OA ATOM 42 O LIG 1 3.198 1.387 -2.636 0.00 0.00 -0.148 OA BRANCH 40 43 ATOM 43 C LIG 1 5.582 1.213 -1.579 0.00 0.00 +0.111 A ATOM 44 C LIG 1 5.401 2.145 -0.554 0.00 0.00 +0.029 A ATOM 45 C LIG 1 6.512 2.790 -0.006 0.00 0.00 +0.014 A ATOM 46 C LIG 1 7.807 2.511 -0.476 0.00 0.00 +0.055 A ATOM 47 C LIG 1 7.967 1.587 -1.522 0.00 0.00 +0.014 A ATOM 48 C LIG 1 6.860 0.939 -2.074 0.00 0.00 +0.029 A BRANCH 46 49 ATOM 49 C LIG 1 9.003 3.230 0.104 0.00 0.00 +0.417 C ATOM 50 F LIG 1 10.156 2.510 0.008 0.00 0.00 -0.166 F ATOM 51 F LIG 1 8.857 3.524 1.425 0.00 0.00 -0.166 F ATOM 52 F LIG 1 9.246 4.414 -0.521 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 40 43 ENDBRANCH 31 40 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 10