REMARK Name = BDB016633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.287 0.318 1.765 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.323 -0.634 1.351 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.111 -0.063 0.936 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.920 1.368 0.951 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.649 1.609 0.505 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.965 2.734 0.292 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.545 2.566 0.253 0.00 0.00 +0.251 C ATOM 8 C LIG 1 0.114 1.433 -0.701 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.308 1.129 -0.524 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.498 -0.281 -0.156 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.709 -0.528 0.712 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.541 -1.462 0.090 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.722 -1.897 0.652 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.068 -1.360 1.893 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.247 -0.415 2.534 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.532 -1.858 2.650 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.006 -1.849 -1.130 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -3.424 -2.501 -1.777 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -3.054 0.010 1.941 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.145 -0.653 0.507 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -1.807 -1.191 -1.391 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.148 -1.310 -2.413 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.858 0.119 -0.377 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.145 0.364 0.232 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.837 2.333 1.346 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.994 -0.654 0.477 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.047 1.737 1.759 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 0.094 -2.138 0.730 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.260 -2.706 1.965 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.783 -1.918 2.919 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.083 -4.067 2.220 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.537 -4.741 3.738 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.459 -4.893 1.240 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.822 -4.350 0.009 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.641 -2.986 -0.245 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.526 0.592 2.614 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.623 -0.131 2.234 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.769 -1.467 2.205 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.680 -1.613 2.535 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.306 1.949 -1.184 0.00 0.00 +0.092 C BRANCH 40 41 ATOM 41 C LIG 1 -2.837 1.547 -2.577 0.00 0.00 +0.031 C ATOM 42 C LIG 1 -1.800 1.574 -3.686 0.00 0.00 +0.164 C ATOM 43 O LIG 1 -1.677 2.947 -4.085 0.00 0.00 -0.379 OA ATOM 44 C LIG 1 -2.899 3.621 -3.753 0.00 0.00 +0.160 C ATOM 45 C LIG 1 -3.808 2.597 -3.099 0.00 0.00 +0.035 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5