REMARK Name = BDB047845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.775 -0.110 0.182 0.00 0.00 -0.199 N ATOM 2 H LIG 1 -0.659 -1.014 0.643 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.117 0.091 -0.420 0.00 0.00 +0.142 A ATOM 4 N LIG 1 -3.157 -0.807 -0.650 0.00 0.00 -0.217 N ATOM 5 N LIG 1 -4.298 -0.146 -0.981 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -3.950 1.138 -1.079 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -2.606 1.341 -0.727 0.00 0.00 +0.075 A BRANCH 4 8 ATOM 8 C LIG 1 -3.185 -2.231 -0.552 0.00 0.00 +0.068 A ATOM 9 C LIG 1 -4.433 -2.880 -0.478 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -4.506 -4.271 -0.371 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -3.337 -5.017 -0.355 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -3.403 -6.351 -0.257 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.097 -4.399 -0.456 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -2.018 -3.005 -0.559 0.00 0.00 +0.030 A ENDBRANCH 4 8 BRANCH 6 15 ATOM 15 C LIG 1 -4.974 2.251 -1.509 0.00 0.00 +0.039 A ATOM 16 S LIG 1 -6.609 1.934 -1.893 0.00 0.00 -0.095 S ATOM 17 C LIG 1 -6.918 3.586 -2.215 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -5.798 4.365 -2.035 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -4.670 3.592 -1.626 0.00 0.00 +0.018 A ENDBRANCH 6 15 ENDBRANCH 1 3 BRANCH 1 21 ATOM 20 O LIG 1 0.360 1.450 -1.538 0.00 0.00 -0.149 OA ATOM 21 S LIG 1 0.520 0.164 -0.899 0.00 0.00 +0.080 S ATOM 22 O LIG 1 0.712 -1.069 -1.628 0.00 0.00 -0.149 OA BRANCH 21 23 ATOM 23 C LIG 1 1.957 0.347 0.135 0.00 0.00 +0.146 A ATOM 24 S LIG 1 3.469 0.201 -0.648 0.00 0.00 -0.067 S ATOM 25 C LIG 1 4.326 0.474 0.804 0.00 0.00 +0.043 A ATOM 26 C LIG 1 3.478 0.683 1.870 0.00 0.00 +0.020 A ATOM 27 C LIG 1 2.106 0.614 1.482 0.00 0.00 +0.037 A BRANCH 25 28 ATOM 28 C LIG 1 5.894 0.486 0.895 0.00 0.00 +0.120 A ATOM 29 N LIG 1 6.675 0.274 -0.171 0.00 0.00 -0.077 NA ATOM 30 O LIG 1 7.977 0.359 0.287 0.00 0.00 -0.350 OA ATOM 31 C LIG 1 7.970 0.621 1.621 0.00 0.00 +0.240 A ATOM 32 C LIG 1 6.667 0.711 2.055 0.00 0.00 +0.085 A BRANCH 31 33 ATOM 33 C LIG 1 9.286 0.744 2.270 0.00 0.00 +0.453 C ATOM 34 F LIG 1 10.019 -0.392 2.167 0.00 0.00 -0.163 F ATOM 35 F LIG 1 10.028 1.750 1.745 0.00 0.00 -0.163 F ATOM 36 F LIG 1 9.161 1.006 3.599 0.00 0.00 -0.163 F ENDBRANCH 31 33 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7