REMARK Name = BDB029937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.011 -1.185 1.402 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.209 -0.226 1.069 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.509 -1.377 1.501 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.825 -2.350 1.459 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.272 -0.359 0.954 0.00 0.00 +0.262 C ATOM 6 O LIG 1 1.772 0.727 0.668 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.715 -0.624 0.711 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.304 -1.861 0.964 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.569 -2.879 1.442 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.663 -2.057 0.719 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.393 -3.586 1.035 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.450 -1.019 0.217 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.881 0.232 -0.047 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.511 0.417 0.206 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.665 1.342 -0.568 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.151 2.609 -0.725 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.130 3.334 -1.215 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.259 2.589 -1.383 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.512 3.071 -1.903 0.00 0.00 +0.150 C ATOM 20 C LIG 1 7.984 1.313 -0.975 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.774 -2.312 0.373 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.029 -3.518 0.416 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.046 -1.632 -0.874 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.311 -2.614 1.245 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 -5.519 0.344 1.024 0.00 0.00 +0.073 C ATOM 26 C LIG 1 -4.309 0.656 1.905 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -3.077 -0.195 1.572 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -3.409 -1.576 0.979 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -4.756 -2.071 1.516 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -5.911 -1.142 1.123 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -6.297 0.995 -1.240 0.00 0.00 +0.213 C ATOM 32 N LIG 1 -5.265 0.744 -0.356 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -4.334 0.631 -0.739 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -7.480 0.971 -0.922 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -6.941 1.588 -3.605 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -5.804 1.303 -2.640 0.00 0.00 +0.092 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8