REMARK Name = BDB030131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.906 -1.007 0.333 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.803 -0.145 -0.229 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.355 -1.505 0.239 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.657 -2.104 1.013 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.242 -0.643 -0.382 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.843 0.312 -1.046 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.697 -0.902 -0.214 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -5.188 -1.941 0.574 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -4.344 -2.758 1.226 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -6.563 -2.141 0.698 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -7.172 -3.428 1.669 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.465 -1.305 0.037 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.995 -0.253 -0.759 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.607 -0.063 -0.877 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.899 0.642 -1.466 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -7.459 1.603 -2.348 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -8.539 2.213 -2.781 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -9.661 1.685 -2.217 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -11.014 2.114 -2.466 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -9.276 0.680 -1.373 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.394 -0.702 1.933 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.465 0.727 2.137 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.117 -1.623 2.786 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.319 -1.210 1.861 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 3.850 0.812 0.505 0.00 0.00 +0.080 C ATOM 26 C LIG 1 3.643 -0.686 0.861 0.00 0.00 +0.027 C ATOM 27 C LIG 1 2.117 -0.409 0.850 0.00 0.00 +0.015 C ATOM 28 C LIG 1 2.483 1.058 1.201 0.00 0.00 +0.027 C BRANCH 25 30 ATOM 29 C LIG 1 4.889 2.599 1.979 0.00 0.00 +0.135 C ATOM 30 N LIG 1 5.049 1.444 1.113 0.00 0.00 -0.267 N ATOM 31 C LIG 1 6.341 1.024 0.814 0.00 0.00 +0.403 C ATOM 32 O LIG 1 7.351 1.510 1.305 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.340 0.011 -0.091 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.578 -0.590 -0.548 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.332 -1.261 0.605 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.137 -1.676 -1.542 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.451 0.427 -1.292 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 25 30 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9