REMARK Name = BDB015571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.806 0.471 0.226 0.00 0.00 +0.145 A ATOM 2 N LIG 1 1.421 -0.797 0.374 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 0.099 -0.996 0.350 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -0.830 -0.033 0.231 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.388 1.230 0.071 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.955 1.536 0.050 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.446 2.252 -0.124 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.332 3.473 0.434 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -2.307 4.451 0.286 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -2.100 5.742 0.922 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -3.479 4.234 -0.435 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -4.373 5.059 -0.598 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -3.623 2.883 -1.035 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -2.662 1.966 -0.874 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 3.207 0.646 0.182 0.00 0.00 -0.204 N ATOM 16 H LIG 1 3.565 1.536 0.522 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 3.924 0.278 -1.290 0.00 0.00 +0.044 S ATOM 18 O LIG 1 5.221 0.921 -1.247 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 2.995 0.608 -2.350 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 4.161 -1.499 -1.231 0.00 0.00 +0.188 C BRANCH 20 22 ATOM 21 C LIG 1 6.221 -1.671 0.267 0.00 0.00 +0.005 C ATOM 22 C LIG 1 4.761 -2.041 0.061 0.00 0.00 +0.021 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 O LIG 1 -0.301 -2.312 0.544 0.00 0.00 -0.420 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.556 -2.629 0.081 0.00 0.00 +0.170 A ATOM 25 C LIG 1 -1.830 -2.618 -1.289 0.00 0.00 +0.166 A ATOM 26 F LIG 1 -0.876 -2.276 -2.168 0.00 0.00 -0.202 F ATOM 27 C LIG 1 -3.088 -2.968 -1.765 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -4.082 -3.346 -0.865 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -3.809 -3.380 0.507 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.540 -3.034 0.995 0.00 0.00 -0.005 A ATOM 31 C LIG 1 -2.258 -3.068 2.469 0.00 0.00 +0.047 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7