REMARK Name = BDB030184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.591 -0.237 -0.725 0.00 0.00 -0.228 N ATOM 2 H LIG 1 0.656 0.644 -1.243 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.593 -0.590 -0.101 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.615 -1.407 0.819 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.847 0.059 -0.565 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -1.873 0.993 -1.600 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -0.736 1.351 -2.219 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -3.079 1.566 -1.998 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -3.115 2.718 -3.279 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -4.270 1.212 -1.365 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -4.270 0.278 -0.319 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.050 -0.293 0.072 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -5.528 -0.069 0.324 0.00 0.00 +0.089 A ATOM 14 N LIG 1 -6.742 0.429 -0.096 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -7.638 -0.092 0.711 0.00 0.00 +0.199 A ATOM 16 N LIG 1 -7.055 -0.907 1.635 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.745 -1.636 2.668 0.00 0.00 +0.150 C ATOM 18 C LIG 1 -5.707 -0.906 1.406 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 1.877 -0.632 0.029 0.00 0.00 -0.106 NA ATOM 20 H LIG 1 1.646 -1.299 0.784 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 2.684 0.712 0.752 0.00 0.00 +0.094 S ATOM 22 O LIG 1 2.485 0.610 2.183 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 2.242 1.880 0.011 0.00 0.00 -0.150 OA BRANCH 21 28 ATOM 24 C LIG 1 7.021 -0.067 -0.164 0.00 0.00 +0.141 A ATOM 25 C LIG 1 6.282 -1.042 0.509 0.00 0.00 +0.089 A ATOM 26 C LIG 1 4.942 -0.817 0.794 0.00 0.00 +0.172 A ATOM 27 F LIG 1 4.234 -1.754 1.436 0.00 0.00 -0.202 F ATOM 28 C LIG 1 4.387 0.380 0.392 0.00 0.00 +0.231 A ATOM 29 N LIG 1 5.063 1.364 -0.265 0.00 0.00 -0.230 NA ATOM 30 C LIG 1 6.368 1.109 -0.526 0.00 0.00 +0.158 A BRANCH 24 32 ATOM 31 C LIG 1 9.113 0.591 -1.076 0.00 0.00 +0.277 C ATOM 32 O LIG 1 8.328 -0.384 -0.397 0.00 0.00 -0.494 OA ENDBRANCH 24 32 ENDBRANCH 21 28 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6