REMARK Name = BDB030087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.638 1.983 -1.051 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.403 2.654 -0.863 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.313 0.469 -0.054 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.002 0.607 -0.475 0.00 0.00 -0.228 N ATOM 5 H LIG 1 0.509 -0.182 -0.903 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.040 1.449 0.113 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 4.745 -2.319 0.743 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.189 -1.051 0.519 0.00 0.00 +0.026 A ATOM 9 C LIG 1 2.833 -0.905 0.174 0.00 0.00 +0.075 A ATOM 10 C LIG 1 2.034 -2.041 0.060 0.00 0.00 +0.154 A ATOM 11 F LIG 1 0.738 -1.926 -0.276 0.00 0.00 -0.203 F ATOM 12 C LIG 1 2.574 -3.306 0.287 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 1.587 -4.710 0.148 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 3.919 -3.446 0.626 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.595 -1.626 1.553 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.276 -2.196 1.443 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.139 -1.542 1.056 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.146 -2.498 1.089 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.665 -3.708 1.498 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 7.944 -3.492 1.706 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.338 1.960 -2.735 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.103 0.625 -3.077 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.499 2.555 -3.362 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.025 3.114 -2.858 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.263 2.718 -2.058 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.071 1.571 -2.677 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.478 1.762 -2.106 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -4.663 3.275 -2.156 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -3.271 3.876 -1.948 0.00 0.00 +0.007 C BRANCH 27 30 ATOM 30 N LIG 1 -4.589 1.262 -0.743 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -4.087 1.761 -0.028 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 -4.772 -0.077 -0.506 0.00 0.00 +0.302 C ATOM 33 N LIG 1 -4.791 -0.427 0.821 0.00 0.00 -0.286 N ATOM 34 C LIG 1 -4.761 0.451 1.981 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -4.736 -0.490 3.177 0.00 0.00 +0.020 C ATOM 36 C LIG 1 -5.497 -1.708 2.668 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -5.050 -1.802 1.215 0.00 0.00 +0.109 C ATOM 38 O LIG 1 -4.929 -0.892 -1.411 0.00 0.00 -0.253 OA ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7