REMARK Name = BDB051817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 0.688 -0.202 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.707 1.253 1.062 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.211 2.112 1.528 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.791 0.935 1.873 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.779 0.061 1.409 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.706 -0.481 0.115 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.590 -0.165 -0.681 0.00 0.00 +0.020 A ENDROOT BRANCH 1 12 ATOM 8 N LIG 1 4.637 0.354 0.155 0.00 0.00 -0.311 N ATOM 9 C LIG 1 3.590 -0.662 0.387 0.00 0.00 +0.125 C ATOM 10 C LIG 1 2.213 0.009 0.538 0.00 0.00 +0.127 C ATOM 11 N LIG 1 1.845 0.791 -0.651 0.00 0.00 -0.294 N ATOM 12 C LIG 1 0.545 1.015 -1.088 0.00 0.00 +0.249 C ATOM 13 O LIG 1 0.280 1.444 -2.210 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.950 1.178 -1.531 0.00 0.00 +0.127 C ATOM 15 C LIG 1 4.262 1.452 -0.770 0.00 0.00 +0.125 C BRANCH 8 17 ATOM 16 C LIG 1 7.079 0.624 0.164 0.00 0.00 +0.092 A ATOM 17 C LIG 1 5.929 -0.164 -0.004 0.00 0.00 +0.139 A ATOM 18 N LIG 1 6.045 -1.484 -0.299 0.00 0.00 -0.239 NA ATOM 19 C LIG 1 7.276 -2.019 -0.465 0.00 0.00 +0.113 A ATOM 20 C LIG 1 8.446 -1.301 -0.340 0.00 0.00 +0.021 A ATOM 21 C LIG 1 8.344 0.044 -0.014 0.00 0.00 +0.024 A BRANCH 16 23 ATOM 22 N LIG 1 7.004 3.123 0.850 0.00 0.00 -0.191 NA ATOM 23 C LIG 1 7.015 1.999 0.555 0.00 0.00 +0.103 C ENDBRANCH 16 23 ENDBRANCH 8 17 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -3.746 -1.442 -0.434 0.00 0.00 +0.090 C BRANCH 24 25 ATOM 25 C LIG 1 -5.142 -1.307 0.129 0.00 0.00 +0.046 A ATOM 26 N LIG 1 -6.023 -0.252 -0.224 0.00 0.00 -0.296 N ATOM 27 C LIG 1 -7.286 -0.175 0.370 0.00 0.00 +0.114 A ATOM 28 C LIG 1 -7.947 0.944 -0.094 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -7.099 1.572 -1.020 0.00 0.00 +0.078 A ATOM 30 CL LIG 1 -7.497 2.987 -1.872 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -7.738 -1.166 1.316 0.00 0.00 +0.273 A ATOM 32 O LIG 1 -8.833 -1.155 1.868 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 -6.825 -2.166 1.569 0.00 0.00 -0.326 N ATOM 34 H LIG 1 -7.133 -2.870 2.230 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -5.949 0.824 -1.095 0.00 0.00 +0.133 A ATOM 36 CL LIG 1 -4.610 1.111 -2.118 0.00 0.00 -0.062 Cl ATOM 37 C LIG 1 -5.577 -2.238 1.006 0.00 0.00 +0.108 A ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 5