REMARK Name = BDB005948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.413 4.360 -1.285 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.014 3.094 -1.369 0.00 0.00 +0.114 A ATOM 3 N LIG 1 -2.009 2.880 -2.254 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 -2.634 1.687 -2.259 0.00 0.00 +0.127 A ATOM 5 C LIG 1 -2.252 0.636 -1.454 0.00 0.00 +0.082 A ATOM 6 C LIG 1 -1.145 0.777 -0.634 0.00 0.00 +0.070 A ATOM 7 N LIG 1 -0.642 -0.435 -0.048 0.00 0.00 -0.289 N ATOM 8 C LIG 1 -1.473 -1.572 0.071 0.00 0.00 +0.337 A ATOM 9 O LIG 1 -1.005 -2.649 0.448 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -2.802 -1.413 -0.332 0.00 0.00 -0.228 N ATOM 11 C LIG 1 -3.019 -0.608 -1.442 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -3.763 -0.817 -2.395 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 -0.565 2.075 -0.491 0.00 0.00 +0.028 A ATOM 14 C LIG 1 0.376 2.438 0.511 0.00 0.00 +0.012 A ATOM 15 C LIG 1 0.959 3.703 0.567 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.586 4.661 -0.357 0.00 0.00 +0.048 A ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -3.820 -2.347 0.131 0.00 0.00 +0.056 A ATOM 18 C LIG 1 -3.623 -3.122 1.292 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -4.609 -3.991 1.773 0.00 0.00 +0.043 A ATOM 20 CL LIG 1 -4.311 -4.919 3.192 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.832 -4.102 1.128 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.072 -3.325 0.002 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -5.085 -2.453 -0.478 0.00 0.00 +0.026 A ENDBRANCH 10 17 BRANCH 7 24 ATOM 24 C LIG 1 0.828 -0.648 0.034 0.00 0.00 +0.092 C ATOM 25 C LIG 1 1.350 -1.613 -1.050 0.00 0.00 +0.027 C ATOM 26 C LIG 1 2.883 -1.667 -1.077 0.00 0.00 +0.022 C ATOM 27 C LIG 1 3.542 -1.579 0.310 0.00 0.00 +0.076 C ATOM 28 C LIG 1 2.561 -1.938 1.429 0.00 0.00 +0.022 C ATOM 29 C LIG 1 1.306 -1.058 1.443 0.00 0.00 +0.027 C BRANCH 27 30 ATOM 30 N LIG 1 4.054 -0.210 0.501 0.00 0.00 -0.192 NA ATOM 31 H LIG 1 3.412 0.580 0.516 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 S LIG 1 5.441 0.062 1.398 0.00 0.00 +0.027 S ATOM 33 O LIG 1 5.547 -0.965 2.408 0.00 0.00 -0.158 OA ATOM 34 O LIG 1 5.403 1.467 1.739 0.00 0.00 -0.158 OA ATOM 35 C LIG 1 6.712 -0.183 0.176 0.00 0.00 +0.214 C ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 7 24 BRANCH 1 37 ATOM 36 C LIG 1 -1.938 6.024 -1.755 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -0.741 5.366 -2.170 0.00 0.00 -0.493 OA ENDBRANCH 1 37 TORSDOF 5