REMARK Name = BDB033370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.178 1.441 2.382 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.236 2.143 1.803 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -3.712 3.226 2.520 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -3.188 3.641 3.690 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.176 2.901 4.157 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.648 1.820 3.567 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 3.048 -0.652 0.823 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.100 -1.777 0.835 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.773 -1.398 0.172 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.174 -0.180 0.870 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.509 -0.457 2.227 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.649 0.283 1.759 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.236 0.201 0.381 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.175 0.979 0.865 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.489 0.527 1.506 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.350 -1.012 1.423 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.452 -1.101 -0.680 0.00 0.00 +0.102 C ATOM 18 C LIG 1 5.996 -0.951 -1.145 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.204 -2.054 -0.692 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.121 -2.176 0.735 0.00 0.00 +0.132 C ATOM 21 C LIG 1 6.527 -2.366 1.321 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.513 -1.302 0.837 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.056 -2.298 -1.324 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.414 -3.095 -1.395 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 8.894 -2.083 -2.767 0.00 0.00 +0.029 S ATOM 26 O LIG 1 8.384 -0.895 -3.413 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.889 -3.372 -3.420 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.522 -1.546 -3.293 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.545 -1.764 -2.155 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.796 1.683 0.636 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.353 2.608 -0.211 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.739 2.615 -0.424 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -6.321 3.554 -1.278 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -5.496 4.432 -1.968 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.040 5.324 -2.805 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.112 4.403 -1.807 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.534 3.487 -0.926 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -6.606 1.752 0.378 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.671 0.374 0.141 0.00 0.00 -0.292 N ATOM 40 O LIG 1 -7.196 2.333 1.288 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.318 -0.382 -1.101 0.00 0.00 +0.078 C ATOM 42 C LIG 1 -5.746 0.249 -2.387 0.00 0.00 +0.031 C ATOM 43 C LIG 1 -4.884 -1.035 -2.542 0.00 0.00 +0.059 C ATOM 44 C LIG 1 -5.003 -1.194 -1.004 0.00 0.00 +0.031 C BRANCH 43 45 ATOM 45 C LIG 1 -3.494 -0.865 -3.107 0.00 0.00 +0.344 C ATOM 46 F LIG 1 -2.792 -2.005 -2.888 0.00 0.00 -0.209 F ATOM 47 F LIG 1 -2.843 0.128 -2.448 0.00 0.00 -0.209 F ENDBRANCH 43 45 ENDBRANCH 39 41 BRANCH 39 48 ATOM 48 C LIG 1 -7.317 -0.467 1.183 0.00 0.00 +0.070 C ATOM 49 C LIG 1 -6.620 -0.359 2.542 0.00 0.00 +0.028 C ATOM 50 C LIG 1 -8.824 -0.225 1.288 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12