REMARK Name = BDB005754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.767 0.196 0.092 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.531 -0.288 -0.296 0.00 0.00 -0.310 N ATOM 3 C LIG 1 0.409 -1.581 0.188 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.572 -1.755 0.941 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.791 -2.930 1.657 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.794 -3.877 1.554 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.332 -3.747 0.806 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.542 -2.607 0.096 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.398 -0.672 0.843 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.917 -5.156 2.273 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.057 -6.067 2.156 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -0.900 -5.981 1.612 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.304 -7.121 2.898 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.330 -8.155 3.039 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.519 -6.845 3.479 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.890 -5.532 3.037 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.738 -2.597 -0.726 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.016 -2.492 -0.161 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.139 -2.476 -0.983 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.708 -2.307 -0.310 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.957 -2.586 -2.352 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -2.744 -2.714 -2.940 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.670 -2.732 -2.113 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.971 1.491 -1.598 0.00 0.00 +0.102 C ATOM 25 N LIG 1 2.213 1.417 -0.309 0.00 0.00 -0.290 N ATOM 26 C LIG 1 2.967 2.193 0.722 0.00 0.00 +0.102 C ATOM 27 C LIG 1 3.821 3.155 -0.108 0.00 0.00 +0.027 C ATOM 28 C LIG 1 4.243 2.289 -1.274 0.00 0.00 +0.027 C BRANCH 24 29 ATOM 29 C LIG 1 3.329 0.154 -2.270 0.00 0.00 +0.181 C BRANCH 29 31 ATOM 30 C LIG 1 4.510 -0.797 -4.074 0.00 0.00 +0.194 C ATOM 31 O LIG 1 3.993 0.405 -3.514 0.00 0.00 -0.381 OA ENDBRANCH 29 31 ENDBRANCH 24 29 BRANCH 26 32 ATOM 32 C LIG 1 2.047 2.985 1.669 0.00 0.00 +0.181 C BRANCH 32 33 ATOM 33 O LIG 1 1.374 2.119 2.587 0.00 0.00 -0.381 OA ATOM 34 C LIG 1 0.554 2.845 3.492 0.00 0.00 +0.194 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.437 0.480 -1.059 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.151 1.598 -0.271 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.870 1.058 0.979 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.995 1.985 1.420 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -4.100 2.067 0.352 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -4.884 3.372 0.506 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.551 1.907 -1.077 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.106 2.384 -1.196 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9