REMARK Name = BDB000182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.664 0.080 0.041 0.00 0.00 +0.080 A ATOM 2 N LIG 1 -0.263 -0.273 1.012 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -1.485 -0.017 0.604 0.00 0.00 +0.165 A ATOM 4 S LIG 1 -1.598 0.670 -0.939 0.00 0.00 -0.060 S ATOM 5 C LIG 1 0.104 0.603 -1.107 0.00 0.00 +0.076 A ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 5.454 1.067 -1.117 0.00 0.00 +0.045 C ATOM 7 C LIG 1 4.447 0.332 -0.278 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.836 -0.559 0.733 0.00 0.00 +0.044 A ATOM 9 CL LIG 1 6.501 -0.871 1.072 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 3.877 -1.220 1.500 0.00 0.00 +0.021 A ATOM 11 C LIG 1 2.518 -1.001 1.265 0.00 0.00 +0.011 A ATOM 12 C LIG 1 2.095 -0.123 0.258 0.00 0.00 +0.001 A ATOM 13 C LIG 1 3.072 0.541 -0.503 0.00 0.00 +0.014 A ENDBRANCH 1 12 BRANCH 3 14 ATOM 14 N LIG 1 -2.534 -0.265 1.442 0.00 0.00 -0.263 N ATOM 15 H LIG 1 -2.211 -0.524 2.365 0.00 0.00 +0.157 HD ATOM 16 C LIG 1 -3.882 -0.197 1.381 0.00 0.00 +0.235 C ATOM 17 O LIG 1 -4.474 -0.371 2.461 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -4.743 0.020 0.128 0.00 0.00 +0.135 C ATOM 19 C LIG 1 -4.616 -1.103 -0.893 0.00 0.00 +0.033 C BRANCH 18 20 ATOM 20 N LIG 1 -4.576 1.367 -0.434 0.00 0.00 -0.320 NA ATOM 21 H LIG 1 -4.829 2.053 0.279 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -5.239 1.497 -1.196 0.00 0.00 +0.119 HD ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 3 14 TORSDOF 4