REMARK Name = BDB030399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.695 -1.249 0.215 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.256 0.032 -0.012 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.513 1.137 0.431 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.950 2.388 0.216 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.276 0.985 1.060 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.388 2.078 1.464 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.282 -0.276 1.272 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.440 -1.397 0.840 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -2.271 -3.606 0.504 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -1.942 -3.581 1.458 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -2.876 -4.377 0.248 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -2.419 -2.468 -0.242 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -3.145 -2.451 -1.228 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -3.533 0.149 -0.605 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.760 -0.635 -1.232 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.578 1.084 -0.501 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.540 1.145 -1.524 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.456 0.290 -2.557 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.589 2.061 -1.509 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.690 2.952 -0.447 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.242 4.331 -0.395 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.754 2.921 0.586 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.705 1.992 0.555 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 1.633 -0.419 1.928 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 2.707 -0.935 1.002 0.00 0.00 -0.006 A ATOM 26 C LIG 1 3.266 -0.099 0.028 0.00 0.00 +0.149 A ATOM 27 F LIG 1 2.851 1.174 -0.070 0.00 0.00 -0.203 F ATOM 28 C LIG 1 4.252 -0.561 -0.850 0.00 0.00 +0.084 A ATOM 29 C LIG 1 4.686 -1.881 -0.761 0.00 0.00 +0.027 A ATOM 30 C LIG 1 4.142 -2.728 0.207 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.160 -2.259 1.084 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 4.804 0.336 -1.820 0.00 0.00 -0.204 N ATOM 33 H LIG 1 4.235 1.171 -1.979 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 6.403 0.793 -1.668 0.00 0.00 +0.107 S ATOM 35 O LIG 1 6.684 1.807 -2.651 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 7.249 -0.354 -1.466 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 6.333 1.573 -0.196 0.00 0.00 -0.191 NA ATOM 38 H LIG 1 7.100 2.246 -0.149 0.00 0.00 +0.146 HD ATOM 39 H LIG 1 6.416 0.883 0.550 0.00 0.00 +0.146 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8