REMARK Name = BDB041578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.332 -2.153 1.656 0.00 0.00 +0.099 A ATOM 2 N LIG 1 -2.080 -1.778 1.345 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -1.882 -0.925 0.328 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.960 -0.428 -0.409 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.287 -0.795 -0.108 0.00 0.00 -0.031 A ATOM 6 C LIG 1 -4.440 -1.698 0.955 0.00 0.00 +0.039 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.560 -0.538 0.024 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.571 -0.960 0.720 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.715 -1.687 1.685 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.724 -0.330 0.064 0.00 0.00 +0.043 A ATOM 11 C LIG 1 1.262 0.449 -0.989 0.00 0.00 -0.007 A ATOM 12 C LIG 1 2.161 1.157 -1.768 0.00 0.00 +0.020 A ATOM 13 C LIG 1 3.529 1.065 -1.474 0.00 0.00 +0.016 A ATOM 14 C LIG 1 3.991 0.268 -0.398 0.00 0.00 -0.032 A ATOM 15 C LIG 1 3.067 -0.442 0.382 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.223 0.359 -1.066 0.00 0.00 +0.152 C BRANCH 12 17 ATOM 17 C LIG 1 1.713 2.004 -2.889 0.00 0.00 +0.259 C ATOM 18 O LIG 1 0.527 2.117 -3.176 0.00 0.00 -0.296 OA ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 5.476 0.175 -0.103 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 6.082 1.489 0.162 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.549 1.443 0.046 0.00 0.00 +0.088 C ATOM 22 C LIG 1 8.250 0.717 1.207 0.00 0.00 +0.000 C ATOM 23 C LIG 1 9.768 0.768 1.038 0.00 0.00 +0.009 C ATOM 24 C LIG 1 7.836 1.333 2.549 0.00 0.00 +0.006 C ATOM 25 C LIG 1 6.317 1.386 2.673 0.00 0.00 +0.016 C ATOM 26 C LIG 1 5.682 2.064 1.456 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -5.551 -0.232 -0.932 0.00 0.00 +0.049 C ATOM 28 C LIG 1 -5.530 1.289 -1.269 0.00 0.00 +0.174 C ATOM 29 O LIG 1 -6.916 1.427 -0.873 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -6.801 0.200 -0.095 0.00 0.00 +0.174 C BRANCH 27 31 ATOM 31 C LIG 1 -5.783 -1.118 -2.177 0.00 0.00 +0.092 C BRANCH 31 32 ATOM 32 C LIG 1 -7.197 -1.294 -2.612 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -7.902 -0.491 -3.471 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -7.464 0.682 -4.175 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -9.154 -1.023 -3.543 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -9.217 -2.100 -2.800 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -7.989 -2.272 -2.214 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 5 27 BRANCH 1 38 ATOM 38 S LIG 1 -3.576 -3.282 3.015 0.00 0.00 -0.106 S BRANCH 38 40 ATOM 39 C LIG 1 -1.712 -1.947 4.582 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -1.937 -3.241 3.820 0.00 0.00 +0.072 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9