REMARK Name = BDB033299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.168 0.755 2.113 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.137 1.617 1.747 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.307 2.962 1.815 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.486 3.426 2.248 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.518 2.686 2.666 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.310 1.357 2.611 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.844 1.171 1.395 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.508 0.127 0.472 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.113 0.788 0.335 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.936 0.198 1.295 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.340 0.528 0.793 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.608 -0.100 -0.509 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.430 -0.165 -1.389 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.411 0.934 -1.098 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.841 2.051 0.847 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.780 0.481 -1.195 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.113 0.456 -0.398 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.431 -0.903 -0.063 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.733 -1.044 0.503 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.823 -0.747 -0.543 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.259 0.074 -1.710 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.247 1.105 -1.217 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.946 0.014 0.056 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.730 0.925 0.462 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.096 -0.806 0.961 0.00 0.00 +0.032 S ATOM 26 O LIG 1 10.773 0.216 1.727 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.430 -1.913 1.609 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 11.220 -1.439 -0.304 0.00 0.00 +0.142 C ATOM 29 C LIG 1 11.787 -0.318 -1.166 0.00 0.00 +0.033 C ATOM 30 C LIG 1 12.342 -2.235 0.357 0.00 0.00 +0.033 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.079 -0.603 2.218 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.874 -1.167 -0.106 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.234 -1.419 1.118 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.643 -2.681 1.315 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -3.619 -3.635 0.296 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.182 -3.329 -0.933 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -4.137 -4.228 -1.923 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.797 -2.104 -1.148 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.884 0.322 -0.080 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -5.545 0.093 -0.440 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.849 0.915 -1.037 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.333 1.726 -0.296 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -8.433 2.246 0.625 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -9.685 2.084 -0.063 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 -9.419 1.850 -1.452 0.00 0.00 +0.162 C ATOM 46 C LIG 1 -7.925 1.964 -1.672 0.00 0.00 +0.053 C ENDBRANCH 39 42 BRANCH 39 48 ATOM 47 C LIG 1 -8.191 -1.617 -1.028 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.908 -0.730 0.186 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -7.655 -1.575 1.434 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11