REMARK Name = BDB044566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.725 1.981 -0.717 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.212 0.855 -0.049 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.341 -0.099 0.480 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.031 0.009 0.320 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.545 1.109 -0.382 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.950 1.142 -0.510 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.737 0.191 0.030 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.125 -0.804 0.678 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.807 -0.943 0.843 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.346 2.097 -0.889 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.180 4.138 -1.623 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.654 2.882 -1.158 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.542 2.206 -1.240 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.135 2.248 -2.167 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.867 2.486 -1.271 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.898 2.507 0.117 0.00 0.00 -0.057 S ATOM 17 C LIG 1 6.227 2.953 -0.866 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.798 3.111 -2.166 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.457 2.868 -2.384 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 7.594 3.118 -0.294 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 8.457 1.916 -0.654 0.00 0.00 +0.222 C ATOM 22 N LIG 1 8.046 0.747 -0.032 0.00 0.00 -0.285 N ATOM 23 H LIG 1 7.191 0.803 0.511 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 9.420 2.044 -1.406 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 8.633 -0.531 -0.124 0.00 0.00 +0.036 A ATOM 26 C LIG 1 7.998 -1.574 0.560 0.00 0.00 +0.061 A ATOM 27 C LIG 1 8.527 -2.861 0.516 0.00 0.00 +0.125 A ATOM 28 F LIG 1 7.909 -3.848 1.178 0.00 0.00 -0.205 F ATOM 29 C LIG 1 9.684 -3.138 -0.200 0.00 0.00 +0.038 A ATOM 30 C LIG 1 10.322 -2.107 -0.884 0.00 0.00 +0.005 A ATOM 31 C LIG 1 9.798 -0.808 -0.845 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.553 0.688 0.191 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.199 0.111 -0.950 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.683 -0.084 -0.643 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.900 -1.028 0.547 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.320 -1.221 0.846 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -7.612 -1.844 2.152 0.00 0.00 +0.082 C ATOM 38 C LIG 1 -9.040 -2.395 1.992 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -9.388 -2.204 0.523 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -8.047 -2.000 -0.154 0.00 0.00 +0.085 C BRANCH 37 41 ATOM 41 C LIG 1 -6.646 -2.945 2.647 0.00 0.00 +0.174 C BRANCH 41 42 ATOM 42 O LIG 1 -7.051 -3.454 3.917 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 -7.035 -2.709 4.544 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 13