REMARK Name = BDB030101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.386 -1.406 1.164 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.926 -0.772 0.563 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.091 -2.728 1.485 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.475 -3.449 1.861 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.351 -2.761 2.063 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.737 -3.744 2.687 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.253 -1.615 1.868 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.888 -1.052 2.971 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.666 -1.534 4.203 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.738 0.037 2.793 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.527 0.762 4.142 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.959 0.563 1.516 0.00 0.00 +0.033 A ATOM 13 C LIG 1 4.335 -0.008 0.399 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.491 -1.112 0.584 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 4.517 0.520 -0.941 0.00 0.00 +0.089 A ATOM 16 N LIG 1 3.647 0.243 -1.973 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 4.133 0.875 -3.019 0.00 0.00 +0.199 A ATOM 18 N LIG 1 5.276 1.549 -2.703 0.00 0.00 -0.339 N ATOM 19 C LIG 1 6.064 2.337 -3.616 0.00 0.00 +0.150 C ATOM 20 C LIG 1 5.538 1.335 -1.379 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.222 -0.559 2.519 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.667 -1.533 3.490 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.783 0.434 2.834 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.637 0.275 1.807 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.820 -0.670 0.091 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -4.088 0.185 1.143 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.853 -0.621 1.591 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -2.686 -1.685 0.511 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.123 -2.029 0.147 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 30 C LIG 1 -5.854 2.598 -3.371 0.00 0.00 +0.129 C ATOM 31 N LIG 1 -5.280 1.373 -2.872 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -4.404 1.083 -3.282 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -5.398 1.067 -1.538 0.00 0.00 +0.300 C ATOM 34 N LIG 1 -4.714 -0.092 -1.244 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -4.760 -0.748 -2.012 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 -6.024 1.731 -0.726 0.00 0.00 -0.253 OA ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7