REMARK Name = BDB036326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.350 -0.947 -1.769 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.902 -0.050 -2.774 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.445 0.310 -2.897 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.654 1.233 -3.977 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.503 1.550 -4.643 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.380 -0.243 -1.990 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.980 -1.146 -0.996 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.851 0.747 -3.986 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.369 -1.497 -0.918 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.801 -1.329 -1.558 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.712 1.317 -0.037 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.709 0.348 0.350 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.579 0.000 1.661 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.728 -1.002 2.081 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -4.691 -1.335 3.439 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -5.532 -0.663 4.317 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -6.362 0.325 3.808 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -5.531 -1.039 5.989 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -3.599 -1.786 0.992 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -4.205 -3.027 0.561 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -2.321 -1.785 1.674 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -3.439 -0.777 -0.345 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -6.401 0.674 2.499 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.304 0.675 -0.093 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -4.430 3.115 -1.836 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.162 1.853 -1.407 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 1.978 -1.757 -0.013 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 2.942 -0.724 0.604 0.00 0.00 -0.031 A ATOM 29 C LIG 1 2.466 0.220 1.567 0.00 0.00 -0.017 A ATOM 30 C LIG 1 1.035 0.247 2.034 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.392 1.157 2.076 0.00 0.00 +0.119 A ATOM 32 N LIG 1 3.212 2.165 2.993 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 4.369 2.788 3.161 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 5.268 2.184 2.363 0.00 0.00 -0.243 N ATOM 35 C LIG 1 6.630 2.647 2.333 0.00 0.00 +0.175 C ATOM 36 C LIG 1 4.713 1.152 1.654 0.00 0.00 +0.130 A ATOM 37 C LIG 1 5.218 0.253 0.716 0.00 0.00 +0.147 A ATOM 38 C LIG 1 4.301 -0.683 0.215 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 6.536 0.348 0.373 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 6.968 -0.432 -0.737 0.00 0.00 +0.277 C ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 2.573 -3.078 -0.547 0.00 0.00 +0.133 C BRANCH 41 42 ATOM 42 C LIG 1 2.990 -3.059 -1.995 0.00 0.00 +0.306 C ATOM 43 O LIG 1 3.914 -2.430 -2.484 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 2.225 -3.855 -2.766 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 2.574 -3.732 -3.674 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 27 41 ENDBRANCH 7 27 TORSDOF 9