REMARK Name = BDB007912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.325 0.687 2.763 0.00 0.00 -0.047 A ATOM 2 C LIG 1 1.519 0.062 3.144 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.377 -0.476 2.183 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.058 -0.400 0.822 0.00 0.00 -0.046 A ATOM 5 C LIG 1 0.863 0.224 0.440 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.006 0.763 1.402 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.608 1.255 3.802 0.00 0.00 +0.038 C BRANCH 7 8 ATOM 8 C LIG 1 -1.398 0.184 4.564 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.382 -0.595 3.693 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -3.319 0.319 3.108 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.234 -0.267 2.279 0.00 0.00 +0.311 C ATOM 12 O LIG 1 -4.303 -1.468 2.059 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 C LIG 1 -5.149 0.801 1.720 0.00 0.00 +0.155 C BRANCH 13 17 ATOM 14 C LIG 1 -7.653 -0.557 -1.518 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -6.445 0.076 -1.795 0.00 0.00 +0.049 A ATOM 16 C LIG 1 -5.639 0.524 -0.746 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -6.030 0.330 0.587 0.00 0.00 -0.037 A ATOM 18 C LIG 1 -7.232 -0.342 0.851 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -8.036 -0.790 -0.198 0.00 0.00 +0.049 A BRANCH 14 20 ATOM 20 O LIG 1 -8.473 -1.039 -2.502 0.00 0.00 -0.346 OA BRANCH 20 22 ATOM 21 C LIG 1 -10.130 0.965 -2.567 0.00 0.00 +0.242 C ATOM 22 S LIG 1 -9.120 -0.046 -3.631 0.00 0.00 +0.118 S ATOM 23 O LIG 1 -10.015 -0.833 -4.459 0.00 0.00 -0.137 OA ATOM 24 O LIG 1 -8.098 0.788 -4.230 0.00 0.00 -0.137 OA ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 C LIG 1 2.988 -0.976 -0.221 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 3.813 0.079 -0.977 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 4.477 -0.545 -2.191 0.00 0.00 +0.318 C ATOM 28 O LIG 1 4.749 -1.726 -2.346 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 4.786 0.356 -3.147 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 5.307 -0.149 -3.806 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 S LIG 1 5.077 0.941 0.061 0.00 0.00 -0.145 S BRANCH 31 32 ATOM 32 C LIG 1 6.199 -0.442 0.488 0.00 0.00 +0.074 C BRANCH 32 33 ATOM 33 C LIG 1 7.662 -0.118 0.163 0.00 0.00 +0.046 C BRANCH 33 34 ATOM 34 C LIG 1 7.976 -0.103 -1.316 0.00 0.00 -0.046 A ATOM 35 C LIG 1 8.107 -1.306 -2.028 0.00 0.00 +0.006 A ATOM 36 C LIG 1 8.380 -1.290 -3.396 0.00 0.00 +0.038 A ATOM 37 C LIG 1 8.523 -0.075 -4.053 0.00 0.00 +0.123 A ATOM 38 F LIG 1 8.772 -0.061 -5.369 0.00 0.00 -0.205 F ATOM 39 C LIG 1 8.399 1.127 -3.367 0.00 0.00 +0.038 A ATOM 40 C LIG 1 8.125 1.114 -1.999 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 17