REMARK Name = BDB023188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.405 -2.042 0.842 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.243 -1.403 1.625 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.666 -1.879 -0.336 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.064 -2.290 -1.416 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.577 -1.157 -0.140 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.332 -0.876 -1.253 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.439 -0.202 -0.844 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.417 -0.036 0.531 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.489 0.646 1.119 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.531 1.129 0.321 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.534 0.937 -1.069 0.00 0.00 +0.036 A ATOM 12 F LIG 1 3.526 0.845 2.444 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.458 0.264 -1.674 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.220 -0.652 0.980 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.591 1.443 -1.858 0.00 0.00 -0.330 N ATOM 16 C LIG 1 6.941 1.704 -1.441 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.297 1.776 -2.929 0.00 0.00 +0.038 C ATOM 18 C LIG 1 6.011 0.974 -3.150 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.950 -2.634 0.887 0.00 0.00 +0.077 S ATOM 20 O LIG 1 -2.963 -3.950 0.288 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.462 -2.457 2.228 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.175 -0.198 0.210 0.00 0.00 +0.115 A ATOM 23 C LIG 1 -3.867 -1.519 -0.151 0.00 0.00 +0.133 A ATOM 24 C LIG 1 -4.361 -2.038 -1.361 0.00 0.00 +0.031 A ATOM 25 C LIG 1 -5.139 -1.251 -2.209 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -5.438 0.060 -1.857 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.955 0.587 -0.658 0.00 0.00 +0.029 A BRANCH 22 28 ATOM 28 S LIG 1 -3.552 0.627 1.670 0.00 0.00 -0.001 S ATOM 29 O LIG 1 -3.593 2.051 1.385 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 -2.275 0.035 2.026 0.00 0.00 -0.169 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.340 0.838 4.277 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -4.778 0.304 2.928 0.00 0.00 +0.168 C ENDBRANCH 28 32 ENDBRANCH 22 28 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 6