REMARK Name = BDB023306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.426 -2.604 0.115 0.00 0.00 +0.147 A ATOM 2 C LIG 1 0.113 -1.623 0.943 0.00 0.00 +0.151 A ATOM 3 C LIG 1 1.442 -1.203 0.760 0.00 0.00 +0.040 A ATOM 4 C LIG 1 2.236 -1.747 -0.258 0.00 0.00 -0.020 A ATOM 5 C LIG 1 1.667 -2.710 -1.103 0.00 0.00 +0.012 A ATOM 6 C LIG 1 0.346 -3.131 -0.922 0.00 0.00 +0.048 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.628 -1.290 -0.456 0.00 0.00 -0.041 C ATOM 8 C LIG 1 3.920 0.186 -0.335 0.00 0.00 +0.054 C ATOM 9 C LIG 1 5.237 0.564 -1.014 0.00 0.00 +0.116 C ATOM 10 N LIG 1 6.307 -0.365 -0.663 0.00 0.00 -0.263 N ATOM 11 C LIG 1 7.629 0.033 -0.543 0.00 0.00 +0.404 C ATOM 12 O LIG 1 8.566 -0.753 -0.481 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 6.068 -1.779 -0.899 0.00 0.00 +0.138 C ATOM 14 C LIG 1 4.626 -2.156 -0.714 0.00 0.00 -0.004 C BRANCH 11 15 ATOM 15 O LIG 1 7.760 1.384 -0.506 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 9.062 2.009 -0.371 0.00 0.00 +0.107 C ATOM 17 C LIG 1 9.961 1.692 -1.571 0.00 0.00 +0.055 C ATOM 18 C LIG 1 9.725 1.637 0.960 0.00 0.00 +0.055 C ATOM 19 C LIG 1 8.768 3.518 -0.365 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 2 20 ATOM 20 S LIG 1 -0.828 -0.874 2.246 0.00 0.00 +0.078 S ATOM 21 O LIG 1 -1.058 -1.872 3.261 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -0.159 0.372 2.577 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 N LIG 1 -2.229 -0.368 1.516 0.00 0.00 -0.179 N ATOM 24 H LIG 1 -2.192 0.622 1.305 0.00 0.00 +0.177 HD ATOM 25 C LIG 1 -3.481 -0.993 1.639 0.00 0.00 +0.298 C ATOM 26 O LIG 1 -3.657 -2.046 2.232 0.00 0.00 -0.265 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.543 -0.247 0.987 0.00 0.00 +0.192 A ATOM 28 O LIG 1 -5.835 -0.661 1.198 0.00 0.00 -0.450 OA ATOM 29 C LIG 1 -6.657 0.167 0.501 0.00 0.00 +0.140 A ATOM 30 C LIG 1 -5.914 1.121 -0.174 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.608 2.053 -0.953 0.00 0.00 +0.136 A ATOM 32 C LIG 1 -8.004 2.003 -1.022 0.00 0.00 +0.062 A ATOM 33 C LIG 1 -8.735 1.034 -0.318 0.00 0.00 +0.036 A ATOM 34 F LIG 1 -5.946 2.997 -1.637 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -8.049 0.082 0.457 0.00 0.00 +0.070 A ATOM 36 C LIG 1 -4.556 0.850 0.139 0.00 0.00 +0.066 A BRANCH 33 37 ATOM 37 N LIG 1 -10.144 0.993 -0.412 0.00 0.00 -0.330 N ATOM 38 C LIG 1 -11.060 0.426 0.538 0.00 0.00 +0.106 C ATOM 39 C LIG 1 -12.163 1.195 -0.196 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -11.028 2.083 -0.717 0.00 0.00 +0.106 C ENDBRANCH 33 37 ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 2 20 BRANCH 1 42 ATOM 41 C LIG 1 -1.804 -4.290 0.863 0.00 0.00 +0.277 C ATOM 42 O LIG 1 -1.724 -3.011 0.224 0.00 0.00 -0.493 OA ENDBRANCH 1 42 TORSDOF 8