REMARK Name = BDB017781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.113 -1.198 -0.649 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.380 -0.250 0.040 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.837 0.621 0.278 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.575 -2.042 -1.365 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.652 -1.021 -0.587 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -3.356 -3.404 -0.763 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -3.302 -2.129 -1.297 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -3.263 -2.088 -2.308 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.005 -3.681 0.377 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -4.003 -5.812 -1.143 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -3.899 -4.422 -1.747 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -3.211 -0.731 0.818 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -4.483 0.067 0.731 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -4.429 1.786 0.788 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -6.144 1.847 0.636 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -6.638 0.543 0.552 0.00 0.00 +0.079 A ATOM 17 C LIG 1 -8.028 0.348 0.425 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -8.884 1.454 0.386 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -8.365 2.742 0.470 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -9.435 4.092 0.420 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -6.991 2.967 0.596 0.00 0.00 +0.037 A ATOM 22 N LIG 1 -5.682 -0.457 0.601 0.00 0.00 -0.244 NA ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 1.087 -0.199 -0.057 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 1.546 0.460 -1.383 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 1.003 1.854 -1.621 0.00 0.00 -0.046 A ATOM 26 C LIG 1 1.703 2.985 -1.182 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.179 4.264 -1.380 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -0.045 4.426 -2.024 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.744 3.310 -2.481 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.220 2.031 -2.284 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 1.675 0.480 1.202 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 N LIG 1 3.126 0.524 1.241 0.00 0.00 -0.310 N ATOM 33 H LIG 1 3.588 1.410 1.091 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.866 -0.599 1.516 0.00 0.00 +0.237 C ATOM 35 O LIG 1 3.383 -1.698 1.742 0.00 0.00 -0.271 OA BRANCH 34 36 ATOM 36 C LIG 1 5.330 -0.345 1.504 0.00 0.00 +0.064 C ATOM 37 C LIG 1 6.185 -1.348 1.761 0.00 0.00 -0.007 C BRANCH 37 38 ATOM 38 C LIG 1 7.689 -1.353 1.798 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 N LIG 1 8.464 -0.156 1.495 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 8.353 0.914 2.471 0.00 0.00 +0.104 C ATOM 41 C LIG 1 8.380 0.294 0.115 0.00 0.00 +0.104 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 2 23 TORSDOF 13