REMARK Name = BDB030107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.101 -0.379 1.444 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.593 -0.353 2.353 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.046 0.069 0.325 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.776 -0.234 -0.615 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.378 0.190 0.676 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.736 0.211 1.853 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.381 0.285 -0.418 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.030 0.243 -1.767 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -2.744 0.104 -2.129 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.012 0.342 -2.751 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -4.581 0.293 -4.418 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.354 0.481 -2.396 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.732 0.522 -1.046 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.735 0.424 -0.065 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -8.140 0.667 -0.708 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -9.124 0.820 -1.660 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -10.252 0.915 -0.993 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -10.040 0.830 0.350 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -11.054 0.897 1.370 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -8.697 0.671 0.554 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.449 -1.937 1.204 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.182 -2.826 2.080 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.400 -2.169 -0.224 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.209 -1.744 1.857 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 4.831 -1.070 0.150 0.00 0.00 +0.077 C ATOM 26 C LIG 1 3.733 -0.357 -0.659 0.00 0.00 +0.023 C ATOM 27 C LIG 1 2.360 -0.883 -0.253 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.029 -0.607 1.227 0.00 0.00 +0.012 C ATOM 29 C LIG 1 3.294 -0.330 2.065 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.495 -1.179 1.652 0.00 0.00 +0.023 C BRANCH 25 34 ATOM 31 C LIG 1 8.056 2.614 0.103 0.00 0.00 +0.133 C ATOM 32 N LIG 1 7.612 1.327 -0.401 0.00 0.00 -0.292 N ATOM 33 C LIG 1 6.451 0.806 0.168 0.00 0.00 +0.304 C ATOM 34 N LIG 1 6.173 -0.527 -0.123 0.00 0.00 -0.286 N ATOM 35 C LIG 1 7.252 -1.511 -0.146 0.00 0.00 +0.134 C ATOM 36 O LIG 1 5.723 1.493 0.883 0.00 0.00 -0.252 OA ATOM 37 C LIG 1 7.907 1.083 -1.806 0.00 0.00 +0.133 C ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7