REMARK Name = BDB036331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 -2.231 -1.526 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.945 -3.491 -2.155 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.155 -4.310 -1.879 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.117 -5.529 -2.641 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.978 -5.612 -3.465 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.125 -3.859 -0.949 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.998 -2.616 -0.323 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.971 -4.238 -3.337 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.125 -1.837 -0.625 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.306 -1.329 -1.861 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -2.499 2.213 -0.343 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -3.910 2.272 -0.564 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.669 1.705 0.411 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.475 0.470 1.007 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -5.396 0.026 1.969 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -6.473 0.831 2.305 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -6.598 2.048 1.662 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -7.614 0.324 3.477 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -3.154 -0.620 0.615 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -3.736 -1.946 0.559 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -2.086 -0.317 1.547 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.637 -0.223 -0.931 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -5.726 2.494 0.727 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -1.947 1.063 -1.196 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -2.387 4.726 0.019 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -1.885 3.545 -0.803 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.011 -2.051 0.674 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 2.643 -0.730 0.189 0.00 0.00 -0.031 A ATOM 29 C LIG 1 3.384 -0.597 -1.017 0.00 0.00 -0.017 A ATOM 30 C LIG 1 3.593 -1.718 -1.995 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.890 0.689 -1.319 0.00 0.00 +0.119 A ATOM 32 N LIG 1 4.615 1.107 -2.408 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 4.876 2.397 -2.267 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 4.329 2.790 -1.105 0.00 0.00 -0.243 N ATOM 35 C LIG 1 4.491 4.149 -0.665 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.669 1.768 -0.474 0.00 0.00 +0.131 A ATOM 37 C LIG 1 2.928 1.685 0.705 0.00 0.00 +0.154 A ATOM 38 C LIG 1 2.436 0.408 1.013 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 2.756 2.819 1.443 0.00 0.00 -0.432 OA BRANCH 39 40 ATOM 40 C LIG 1 1.750 2.819 2.448 0.00 0.00 +0.541 C ATOM 41 F LIG 1 2.076 1.952 3.433 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.562 2.441 1.913 0.00 0.00 -0.166 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 3.045 -3.050 1.222 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 3.711 -2.524 2.468 0.00 0.00 +0.306 C ATOM 45 O LIG 1 4.800 -1.974 2.482 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 2.987 -2.722 3.594 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 2.135 -3.180 3.466 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 7 27 TORSDOF 10