REMARK Name = BDB005798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 1.123 0.937 0.00 0.00 +0.203 A ATOM 2 N LIG 1 -1.070 0.087 0.241 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -1.845 -1.050 0.410 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.811 -0.653 1.332 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.752 -1.561 1.813 0.00 0.00 +0.065 A ATOM 6 CA LIG 1 -3.652 -2.847 1.316 0.00 0.00 +0.150 A ATOM 7 N LIG 1 -2.726 -3.245 0.405 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 -1.817 -2.362 -0.079 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.681 0.670 1.650 0.00 0.00 -0.214 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.913 -2.878 -1.091 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -1.021 -2.510 -2.439 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -0.131 -3.031 -3.373 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -0.234 -2.573 -5.024 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 0.842 -3.916 -2.939 0.00 0.00 +0.130 A ATOM 15 N LIG 1 0.974 -4.313 -1.652 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 0.081 -3.801 -0.768 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 1 18 ATOM 17 C LIG 1 -1.676 3.253 2.012 0.00 0.00 +0.138 C ATOM 18 N LIG 1 -1.199 2.405 0.905 0.00 0.00 -0.274 N BRANCH 18 19 ATOM 19 C LIG 1 -1.207 3.162 -0.309 0.00 0.00 +0.036 A ATOM 20 C LIG 1 -0.252 4.175 -0.499 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -0.215 4.917 -1.682 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.134 4.656 -2.696 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.088 3.656 -2.527 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.123 2.913 -1.344 0.00 0.00 +0.023 A ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 6 25 ATOM 25 C LIG 1 -4.626 -3.866 1.806 0.00 0.00 +0.355 C ATOM 26 O LIG 1 -5.522 -3.667 2.608 0.00 0.00 -0.243 OA BRANCH 25 27 ATOM 27 OXT LIG 1 -4.434 -5.088 1.271 0.00 0.00 -0.476 OA ATOM 28 HXT LIG 1 -5.129 -5.648 1.671 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 6 25 BRANCH 2 29 ATOM 29 C LIG 1 0.217 0.159 -0.434 0.00 0.00 +0.128 C BRANCH 29 30 ATOM 30 C LIG 1 1.377 -0.453 0.378 0.00 0.00 +0.009 C ATOM 31 C LIG 1 1.690 0.394 1.630 0.00 0.00 +0.005 C ATOM 32 C LIG 1 3.125 0.188 2.097 0.00 0.00 +0.003 C ATOM 33 C LIG 1 4.131 0.679 1.041 0.00 0.00 -0.014 C ATOM 34 C LIG 1 5.480 -0.015 1.236 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.609 0.503 -0.397 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.622 -0.654 -0.512 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7