REMARK Name = BDB005412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.121 -0.874 -0.006 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.192 0.146 -0.275 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.017 -0.476 -0.344 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.439 -0.188 -0.640 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.986 -1.580 -0.607 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.016 -2.548 -0.236 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.154 -3.748 -0.059 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.212 -1.799 -0.123 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.512 -2.048 0.141 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.372 -1.872 -0.736 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.181 -1.331 -1.758 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.644 -0.571 -2.939 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.569 -1.574 -1.739 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.144 -2.386 -0.764 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.334 -2.975 0.196 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.035 -3.994 1.393 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.962 -2.731 0.208 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.132 0.776 0.322 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.215 0.625 1.730 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.578 -0.508 2.492 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.909 1.590 2.491 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -3.519 2.694 1.891 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -3.436 2.853 0.512 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -2.752 1.908 -0.257 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -4.216 3.660 2.688 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -4.776 4.448 3.330 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 30 ATOM 27 C LIG 1 6.238 -0.469 0.502 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.744 -0.093 -0.683 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.414 -0.243 -0.845 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.561 -0.709 0.142 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.194 -1.086 1.308 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.521 -0.963 1.524 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.105 -0.800 1.864 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.598 -0.297 0.635 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.853 0.110 -2.062 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.821 0.402 -3.067 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.488 1.569 -0.412 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.063 2.373 0.815 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.943 2.167 -1.708 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7