REMARK Name = BDB030463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.459 -3.271 -1.486 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.563 -2.118 -1.448 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.206 -2.356 -1.667 0.00 0.00 +0.256 A ATOM 4 O LIG 1 -0.720 -3.476 -1.811 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.319 -1.158 -1.746 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.867 0.058 -1.605 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -2.272 0.225 -1.310 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -3.107 -0.841 -1.228 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.830 1.600 -1.105 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -2.087 2.385 -0.249 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.310 1.971 0.252 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.881 1.947 -1.635 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.491 3.706 0.111 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -1.547 4.625 0.837 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -1.907 4.899 -0.593 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 8 16 ATOM 16 N LIG 1 -4.473 -0.694 -0.963 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -4.831 0.188 -1.365 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -5.022 -0.785 0.353 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -6.331 -0.323 0.572 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -7.004 0.252 -0.438 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.956 -0.429 1.811 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.271 -1.028 2.863 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -7.179 -1.200 4.723 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.979 -1.520 2.673 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.363 -1.407 1.421 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 8 16 BRANCH 5 26 ATOM 26 C LIG 1 1.135 -1.381 -2.057 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 C LIG 1 1.970 -1.604 -0.820 0.00 0.00 -0.006 A ATOM 28 C LIG 1 2.511 -0.521 -0.120 0.00 0.00 +0.149 A ATOM 29 F LIG 1 2.296 0.730 -0.563 0.00 0.00 -0.203 F ATOM 30 C LIG 1 3.274 -0.708 1.038 0.00 0.00 +0.083 A ATOM 31 C LIG 1 3.489 -1.997 1.518 0.00 0.00 +0.027 A ATOM 32 C LIG 1 2.948 -3.089 0.837 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.194 -2.895 -0.323 0.00 0.00 +0.007 A BRANCH 30 34 ATOM 34 N LIG 1 3.830 0.430 1.702 0.00 0.00 -0.217 N ATOM 35 H LIG 1 3.388 1.318 1.462 0.00 0.00 +0.173 HD BRANCH 34 36 ATOM 36 S LIG 1 5.516 0.614 1.683 0.00 0.00 +0.049 S ATOM 37 O LIG 1 5.747 1.929 2.246 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 6.122 -0.558 2.276 0.00 0.00 -0.155 OA BRANCH 36 39 ATOM 39 C LIG 1 6.051 0.674 -0.059 0.00 0.00 +0.104 C ATOM 40 C LIG 1 6.790 1.923 -0.476 0.00 0.00 +0.033 C ATOM 41 C LIG 1 5.357 1.721 -0.896 0.00 0.00 +0.033 C ATOM 42 C LIG 1 6.447 -0.648 -0.610 0.00 0.00 +0.037 C ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 9