REMARK Name = BDB030001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.670 -3.171 0.568 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.947 -3.043 1.554 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.445 -4.260 -0.134 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.935 -5.103 -0.405 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.768 -4.130 -0.477 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.407 -5.014 -1.033 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.395 -2.831 -0.211 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.152 -2.666 0.943 0.00 0.00 +0.154 A ATOM 9 F LIG 1 4.310 -3.686 1.799 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.710 -1.423 1.218 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.634 -1.175 2.652 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.503 -0.352 0.343 0.00 0.00 +0.033 A ATOM 13 C LIG 1 3.741 -0.517 -0.826 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.189 -1.772 -1.104 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 3.518 0.629 -1.690 0.00 0.00 +0.089 A ATOM 16 N LIG 1 3.603 1.925 -1.239 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 3.306 2.677 -2.273 0.00 0.00 +0.199 A ATOM 18 N LIG 1 3.049 1.923 -3.377 0.00 0.00 -0.339 N ATOM 19 C LIG 1 2.731 2.429 -4.692 0.00 0.00 +0.150 C ATOM 20 C LIG 1 3.170 0.609 -3.024 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -1.032 -3.359 0.527 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.449 -3.469 1.907 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.310 -4.408 -0.431 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.562 -1.791 -0.152 0.00 0.00 +0.192 C BRANCH 24 32 ATOM 25 N LIG 1 -4.354 1.992 1.166 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -4.029 2.941 1.264 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -3.591 1.238 0.314 0.00 0.00 +0.303 C ATOM 28 N LIG 1 -2.246 1.532 0.348 0.00 0.00 -0.279 N ATOM 29 C LIG 1 -1.284 0.715 -0.368 0.00 0.00 +0.083 C ATOM 30 C LIG 1 -0.091 1.669 -0.462 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -0.197 2.558 0.779 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.920 -0.541 0.479 0.00 0.00 +0.032 C ATOM 33 C LIG 1 -1.317 -0.381 1.968 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.258 1.058 2.518 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -1.512 2.136 1.448 0.00 0.00 +0.078 C ATOM 36 O LIG 1 -4.055 0.358 -0.404 0.00 0.00 -0.253 OA BRANCH 25 38 ATOM 37 C LIG 1 -6.129 0.566 2.093 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -5.783 1.791 1.261 0.00 0.00 +0.102 C ENDBRANCH 25 38 ENDBRANCH 24 32 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7