REMARK Name = BDB057320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.627 0.443 3.739 0.00 0.00 +0.224 C ATOM 2 S LIG 1 0.685 1.568 2.647 0.00 0.00 -0.087 S ATOM 3 C LIG 1 -0.169 0.226 1.883 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.252 -0.946 2.383 0.00 0.00 +0.080 C ATOM 5 N LIG 1 1.183 -0.890 3.401 0.00 0.00 -0.323 N ATOM 6 H LIG 1 1.923 -1.583 3.349 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 5.072 0.219 2.757 0.00 0.00 -0.252 OA ATOM 8 C LIG 1 3.870 0.330 2.530 0.00 0.00 +0.306 C ATOM 9 N LIG 1 3.048 0.504 3.596 0.00 0.00 -0.272 N ATOM 10 H LIG 1 3.567 0.502 4.461 0.00 0.00 +0.153 HD ATOM 11 N LIG 1 3.273 0.280 1.307 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.308 0.581 1.298 0.00 0.00 +0.156 HD BRANCH 11 13 ATOM 13 C LIG 1 3.851 0.003 0.055 0.00 0.00 +0.036 A ATOM 14 C LIG 1 3.020 0.111 -1.067 0.00 0.00 +0.043 A ATOM 15 C LIG 1 3.518 -0.168 -2.340 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 2.479 -0.042 -3.707 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 4.845 -0.554 -2.513 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.676 -0.663 -1.400 0.00 0.00 +0.003 A ATOM 19 C LIG 1 5.180 -0.388 -0.121 0.00 0.00 +0.023 A ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 3 20 ATOM 20 C LIG 1 -1.139 0.495 0.768 0.00 0.00 +0.062 C BRANCH 20 21 ATOM 21 C LIG 1 -1.580 -0.744 -0.026 0.00 0.00 +0.108 C BRANCH 21 22 ATOM 22 N LIG 1 -2.396 -0.370 -1.178 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -2.190 -0.882 -2.029 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.769 -0.229 -0.969 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -4.686 -0.229 -2.042 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -6.024 -0.085 -1.709 0.00 0.00 +0.113 A ATOM 27 S LIG 1 -7.052 -0.105 -3.069 0.00 0.00 -0.077 S ATOM 28 C LIG 1 -5.733 -0.291 -4.140 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -6.530 0.058 -0.473 0.00 0.00 -0.228 NA ATOM 30 C LIG 1 -5.577 0.058 0.461 0.00 0.00 +0.224 A ATOM 31 C LIG 1 -4.531 -0.341 -3.469 0.00 0.00 +0.021 A ATOM 32 N LIG 1 -4.253 -0.078 0.284 0.00 0.00 -0.220 NA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 6