REMARK Name = BDB021688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.597 1.505 -0.155 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.449 0.652 0.229 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.614 1.316 0.551 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.485 2.271 0.850 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 0.309 -0.566 0.284 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -4.258 -0.553 -0.781 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -3.975 -0.192 0.616 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.516 0.221 0.862 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -1.948 0.945 -0.365 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -2.045 0.071 -1.627 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.074 -1.053 -1.480 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -5.466 -1.381 -0.987 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -6.707 -0.646 -0.459 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -5.359 -2.820 -0.425 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -6.339 -5.144 -0.348 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -6.550 -3.708 -0.805 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 2.877 0.756 0.822 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.215 -0.570 0.541 0.00 0.00 +0.027 A ATOM 19 C LIG 1 4.499 -1.050 0.823 0.00 0.00 +0.048 A ATOM 20 C LIG 1 5.459 -0.196 1.365 0.00 0.00 +0.129 A ATOM 21 C LIG 1 5.129 1.124 1.661 0.00 0.00 +0.048 A ATOM 22 C LIG 1 3.846 1.601 1.380 0.00 0.00 +0.027 A BRANCH 20 23 ATOM 23 O LIG 1 6.727 -0.613 1.697 0.00 0.00 -0.456 OA BRANCH 23 24 ATOM 24 C LIG 1 7.415 -1.355 0.763 0.00 0.00 +0.129 A ATOM 25 C LIG 1 8.089 -2.486 1.226 0.00 0.00 +0.048 A ATOM 26 C LIG 1 8.836 -3.263 0.339 0.00 0.00 +0.023 A ATOM 27 C LIG 1 8.915 -2.895 -1.004 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 9.835 -3.852 -2.099 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 8.260 -1.753 -1.466 0.00 0.00 +0.023 A ATOM 30 C LIG 1 7.514 -0.975 -0.578 0.00 0.00 +0.048 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 31 ATOM 31 C LIG 1 -0.327 2.798 -0.798 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 -0.153 3.941 0.177 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -0.981 4.082 1.300 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -0.806 5.150 2.183 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.190 6.096 1.947 0.00 0.00 +0.000 A ATOM 36 C LIG 1 1.008 5.978 0.826 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.835 4.911 -0.057 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9