REMARK Name = BDB030027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 -1.305 1.427 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.220 -0.451 0.888 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.524 -1.391 1.627 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.882 -2.333 1.808 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.271 -0.480 0.898 0.00 0.00 +0.262 C ATOM 6 O LIG 1 1.741 0.490 0.359 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.733 -0.719 0.775 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.359 -1.839 1.318 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.644 -2.763 1.982 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.735 -2.015 1.175 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.511 -3.398 1.849 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.503 -1.075 0.485 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.897 0.058 -0.071 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.509 0.224 0.082 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.659 1.064 -0.796 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.106 2.246 -1.234 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.076 2.891 -1.840 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.236 2.175 -1.814 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.488 2.591 -2.391 0.00 0.00 +0.150 C ATOM 20 C LIG 1 7.991 1.004 -1.152 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.656 -2.664 0.633 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.217 -3.781 0.932 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.936 -2.268 -0.729 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.194 -2.887 1.523 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.549 0.102 1.359 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -3.146 -0.494 1.505 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.316 -1.954 1.085 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.647 -2.316 1.743 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.518 -1.071 1.579 0.00 0.00 +0.022 C BRANCH 25 33 ATOM 30 N LIG 1 -5.793 1.914 -1.529 0.00 0.00 -0.300 N ATOM 31 H LIG 1 -4.873 1.980 -1.939 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -5.778 1.534 -0.209 0.00 0.00 +0.300 C ATOM 33 N LIG 1 -4.718 0.697 0.042 0.00 0.00 -0.297 N ATOM 34 H LIG 1 -4.439 0.143 -0.757 0.00 0.00 +0.151 HD ATOM 35 O LIG 1 -6.593 1.888 0.630 0.00 0.00 -0.253 OA BRANCH 30 37 ATOM 36 C LIG 1 -8.140 2.224 -2.213 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -6.778 2.864 -2.006 0.00 0.00 +0.102 C ENDBRANCH 30 37 ENDBRANCH 25 33 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8