REMARK Name = BDB020786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.494 -1.899 -0.000 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.893 -0.807 -0.649 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.539 -0.583 -0.460 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.227 0.578 -0.882 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.513 0.443 -0.387 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.694 -0.840 0.361 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.246 1.502 -1.520 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.281 -1.395 0.306 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.296 -2.478 0.939 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.411 -3.264 1.758 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.660 -2.741 0.776 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.676 -1.827 -0.317 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.999 -3.056 0.292 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.909 -3.950 -0.281 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.500 -3.646 -1.498 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.659 -4.717 -2.178 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.164 -2.469 -2.156 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.256 -1.574 -1.572 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.005 -2.182 -0.077 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.258 -3.303 -1.093 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.401 -2.671 1.216 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.208 -1.959 1.850 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.850 -0.901 -0.431 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 6.823 2.923 0.943 0.00 0.00 +0.105 C ATOM 25 N LIG 1 6.548 1.565 0.498 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 6.827 1.389 -0.942 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.947 -0.096 -1.382 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.325 -1.083 -0.470 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 6.947 -0.902 0.868 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.271 0.560 1.288 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -1.897 -0.590 1.762 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.225 -0.412 2.250 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -3.735 -1.565 3.114 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -4.662 -1.010 4.061 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -4.460 0.414 4.087 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -3.207 0.691 3.294 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.344 1.636 -0.245 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -3.219 2.020 -1.439 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.465 2.680 -1.274 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -5.278 2.981 -2.379 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -4.824 2.705 -3.664 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -5.801 3.103 -5.019 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -3.575 2.130 -3.861 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -2.780 1.795 -2.761 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -4.995 3.200 0.360 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -3.871 3.911 0.936 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -5.546 2.017 0.986 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -6.296 4.381 0.147 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10