REMARK Name = BDB019602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.299 -0.198 -1.372 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.221 1.195 -1.505 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.992 1.879 -1.324 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.136 1.123 -1.013 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.082 -0.277 -0.898 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.855 -0.931 -1.078 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.062 3.342 -1.461 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.530 4.007 -2.575 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -0.606 5.401 -2.677 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -0.075 6.129 -3.869 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -1.243 6.086 -1.650 0.00 0.00 +0.216 A ATOM 12 F LIG 1 -1.355 7.420 -1.733 0.00 0.00 -0.184 F ATOM 13 N LIG 1 -1.770 5.496 -0.558 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 -1.662 4.149 -0.491 0.00 0.00 +0.122 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.821 -2.049 -0.921 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.174 -2.325 -0.196 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.623 -0.851 -1.573 0.00 0.00 +0.244 C ATOM 18 O LIG 1 2.475 -0.303 -2.262 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.111 -2.701 -0.919 0.00 0.00 +0.139 C BRANCH 19 26 ATOM 20 C LIG 1 5.933 0.446 1.813 0.00 0.00 +0.045 C ATOM 21 C LIG 1 5.218 -0.871 1.697 0.00 0.00 -0.032 A ATOM 22 C LIG 1 5.202 -1.803 2.744 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 6.009 -1.496 4.241 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 4.522 -3.016 2.606 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.849 -3.315 1.421 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.857 -2.404 0.358 0.00 0.00 -0.030 A ATOM 27 C LIG 1 4.538 -1.185 0.509 0.00 0.00 +0.010 A ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -3.321 -1.073 -0.559 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -3.264 -1.456 0.839 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -3.058 -0.676 1.451 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.220 -2.265 1.345 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -4.205 -2.352 2.701 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -3.275 -2.408 3.095 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -5.085 -3.447 3.059 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -5.879 -3.640 1.764 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -5.099 -2.962 0.692 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7