REMARK Name = BDB033261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.700 -0.083 1.106 0.00 0.00 -0.311 N ATOM 2 C LIG 1 0.383 0.450 0.880 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.546 0.024 -0.601 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.053 -1.354 -0.934 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -1.442 -1.215 -1.575 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -2.119 0.005 -1.125 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -1.417 1.209 -1.604 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.112 1.066 -1.626 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.059 0.013 -0.280 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.872 0.113 2.232 0.00 0.00 +0.186 A ATOM 11 C LIG 1 2.485 0.218 2.236 0.00 0.00 +0.167 A ATOM 12 N LIG 1 1.830 0.602 3.356 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 2.566 0.913 4.433 0.00 0.00 +0.223 A ATOM 14 N LIG 1 3.903 0.877 4.512 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 4.529 0.484 3.389 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 4.599 -0.239 1.134 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 5.631 -1.876 -0.225 0.00 0.00 +0.082 A ATOM 18 C LIG 1 4.950 -1.564 0.965 0.00 0.00 +0.141 A ATOM 19 C LIG 1 4.673 -2.593 1.874 0.00 0.00 +0.050 A ATOM 20 C LIG 1 5.065 -3.905 1.586 0.00 0.00 +0.042 A ATOM 21 C LIG 1 5.717 -4.190 0.390 0.00 0.00 +0.124 A ATOM 22 F LIG 1 6.077 -5.451 0.120 0.00 0.00 -0.205 F ATOM 23 C LIG 1 5.996 -3.190 -0.529 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 6.998 -0.002 -1.127 0.00 0.00 -0.294 N ATOM 25 C LIG 1 5.873 -0.836 -1.241 0.00 0.00 +0.251 C ATOM 26 O LIG 1 5.048 -0.767 -2.149 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 6.376 2.376 -1.416 0.00 0.00 +0.028 C ATOM 28 C LIG 1 7.046 1.154 -2.050 0.00 0.00 +0.070 C ATOM 29 C LIG 1 8.446 1.496 -2.555 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 7.928 -0.047 0.021 0.00 0.00 +0.123 C BRANCH 30 31 ATOM 31 C LIG 1 8.983 -1.154 -0.070 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 10.218 -0.692 -0.709 0.00 0.00 +0.064 C ATOM 33 N LIG 1 11.210 -0.329 -1.190 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 -3.543 -0.001 -1.503 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 -4.387 1.178 -0.946 0.00 0.00 +0.132 C ATOM 36 O LIG 1 -5.741 1.137 -1.435 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -6.548 0.096 -0.873 0.00 0.00 +0.180 C ATOM 38 C LIG 1 -6.649 0.215 0.653 0.00 0.00 +0.102 C ATOM 39 C LIG 1 -5.249 0.265 1.270 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -4.366 1.305 0.583 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 -7.355 1.459 1.001 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 -7.105 2.317 0.511 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 -8.839 1.440 1.759 0.00 0.00 +0.059 S ATOM 44 O LIG 1 -8.742 0.559 2.902 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 -9.260 2.817 1.889 0.00 0.00 -0.153 OA BRANCH 43 46 ATOM 46 C LIG 1 -9.883 0.668 0.548 0.00 0.00 +0.105 A ATOM 47 C LIG 1 -10.312 1.414 -0.554 0.00 0.00 +0.028 A ATOM 48 C LIG 1 -11.133 0.816 -1.509 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -11.530 -0.513 -1.354 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -11.112 -1.249 -0.243 0.00 0.00 +0.002 A ATOM 51 C LIG 1 -10.289 -0.659 0.716 0.00 0.00 +0.028 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13