REMARK Name = BDB029971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.896 0.299 0.353 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.087 -0.219 1.228 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.346 0.583 0.508 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -2.187 0.956 -0.148 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -2.194 1.188 -1.145 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -3.309 -0.017 1.581 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -7.092 0.909 0.013 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -5.831 0.614 0.559 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -4.646 0.924 -0.130 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.732 1.535 -1.379 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -3.619 1.838 -2.066 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.978 1.833 -1.931 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -6.086 2.591 -3.475 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.152 1.524 -1.244 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -11.791 0.164 1.441 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -10.354 0.243 1.394 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -9.600 0.680 0.340 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -8.291 0.573 0.765 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -8.252 0.080 2.050 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -9.504 -0.107 2.400 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.183 -0.759 -0.786 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.561 -2.097 -0.393 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.492 -0.231 -2.099 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.552 -0.495 -0.422 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 2.492 -1.124 -1.466 0.00 0.00 +0.013 C ATOM 26 C LIG 1 3.928 -0.600 -1.280 0.00 0.00 +0.027 C ATOM 27 C LIG 1 4.611 -1.165 -0.024 0.00 0.00 +0.074 C ATOM 28 C LIG 1 4.595 -2.697 -0.038 0.00 0.00 +0.022 C ATOM 29 C LIG 1 3.183 -3.248 -0.218 0.00 0.00 +0.002 C ATOM 30 C LIG 1 2.506 -2.662 -1.455 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 5.975 -0.669 0.083 0.00 0.00 -0.308 N ATOM 32 H LIG 1 6.733 -1.268 -0.214 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 6.246 0.591 0.576 0.00 0.00 +0.244 C ATOM 34 O LIG 1 5.381 1.342 1.013 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 7.675 1.008 0.588 0.00 0.00 +0.037 A ATOM 36 C LIG 1 8.095 1.908 1.575 0.00 0.00 +0.013 A ATOM 37 C LIG 1 9.425 2.328 1.624 0.00 0.00 +0.001 A ATOM 38 C LIG 1 10.338 1.858 0.681 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.923 0.975 -0.316 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.592 0.551 -0.368 0.00 0.00 +0.013 A ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8