REMARK Name = BDB044948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.762 -0.674 -0.566 0.00 0.00 -0.299 N ATOM 2 H LIG 1 2.106 -1.631 -0.574 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 4.560 0.216 1.431 0.00 0.00 +0.192 A ATOM 4 N LIG 1 3.686 -0.519 0.725 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 2.641 0.121 0.174 0.00 0.00 +0.129 A ATOM 6 C LIG 1 2.489 1.482 0.288 0.00 0.00 +0.084 A ATOM 7 C LIG 1 3.445 2.125 1.032 0.00 0.00 +0.135 A ATOM 8 CL LIG 1 3.375 3.825 1.261 0.00 0.00 -0.062 Cl ATOM 9 N LIG 1 4.484 1.531 1.627 0.00 0.00 -0.210 NA BRANCH 3 10 ATOM 10 S LIG 1 5.944 -0.627 2.146 0.00 0.00 -0.075 S BRANCH 10 11 ATOM 11 C LIG 1 6.703 -1.218 0.611 0.00 0.00 +0.197 C BRANCH 11 13 ATOM 12 O LIG 1 6.448 0.432 -1.165 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 7.110 -0.063 -0.267 0.00 0.00 +0.315 C BRANCH 13 14 ATOM 14 O LIG 1 8.326 0.434 0.037 0.00 0.00 -0.480 OA ATOM 15 H LIG 1 8.430 1.205 -0.559 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 16 ATOM 16 C LIG 1 0.376 -0.596 -0.781 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -0.174 -1.330 -1.838 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -1.544 -1.272 -2.126 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -2.407 -0.473 -1.369 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -1.858 0.253 -0.310 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -0.486 0.200 -0.024 0.00 0.00 +0.025 A BRANCH 19 22 ATOM 22 N LIG 1 -3.779 -0.477 -1.668 0.00 0.00 -0.314 N ATOM 23 H LIG 1 -3.990 -0.692 -2.636 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -4.915 -0.221 -0.882 0.00 0.00 +0.031 A ATOM 25 C LIG 1 -4.936 -0.392 0.507 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -6.078 -0.089 1.255 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -7.217 0.399 0.622 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.215 0.583 -0.758 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.071 0.277 -1.501 0.00 0.00 +0.023 A ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 1 16 TORSDOF 8