REMARK Name = BDB019112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.074 -0.799 -0.887 0.00 0.00 +0.030 A ATOM 2 C LIG 1 -0.684 -1.794 -0.211 0.00 0.00 +0.096 A ATOM 3 N LIG 1 -1.925 -2.092 -0.741 0.00 0.00 -0.269 N ATOM 4 C LIG 1 -2.442 -3.120 0.004 0.00 0.00 +0.208 A ATOM 5 N LIG 1 -1.666 -3.431 1.020 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 -2.460 -1.431 -1.861 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.738 -0.543 -2.491 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.562 -2.617 0.889 0.00 0.00 +0.166 A ATOM 9 C LIG 1 -0.489 -0.247 -1.984 0.00 0.00 +0.125 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.619 -2.186 -1.718 0.00 0.00 +0.066 C ATOM 11 C LIG 1 2.596 -0.948 -0.868 0.00 0.00 +0.051 A ATOM 12 C LIG 1 1.411 -0.334 -0.498 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.570 0.799 0.273 0.00 0.00 +0.124 A ATOM 14 N LIG 1 2.763 1.291 0.662 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.866 0.629 0.277 0.00 0.00 +0.218 A ATOM 16 N LIG 1 3.806 -0.473 -0.489 0.00 0.00 -0.219 NA BRANCH 15 17 ATOM 17 N LIG 1 5.102 1.121 0.650 0.00 0.00 -0.295 N ATOM 18 C LIG 1 5.107 2.148 1.697 0.00 0.00 +0.136 C ATOM 19 C LIG 1 6.556 2.514 2.051 0.00 0.00 +0.179 C ATOM 20 O LIG 1 7.328 1.405 2.541 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 6.878 0.134 2.045 0.00 0.00 +0.179 C ATOM 22 C LIG 1 6.247 0.203 0.644 0.00 0.00 +0.136 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 N LIG 1 -3.728 -1.714 -2.318 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -3.831 -1.260 -3.228 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.909 -1.376 -1.522 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 C LIG 1 -5.027 0.104 -1.298 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -4.735 0.717 -0.084 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.235 0.151 1.193 0.00 0.00 +0.080 C ATOM 29 C LIG 1 -4.465 1.353 2.109 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -4.491 2.553 1.305 0.00 0.00 -0.491 OA ATOM 31 C LIG 1 -4.826 2.099 0.055 0.00 0.00 +0.124 A ATOM 32 C LIG 1 -5.200 2.926 -0.985 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -5.507 2.332 -2.208 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.419 0.942 -2.353 0.00 0.00 +0.129 A ATOM 35 F LIG 1 -5.707 0.402 -3.546 0.00 0.00 -0.205 F ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 8 36 ATOM 36 C LIG 1 0.526 -2.698 1.816 0.00 0.00 +0.121 C ATOM 37 N LIG 1 1.417 -2.746 2.559 0.00 0.00 -0.189 NA ENDBRANCH 8 36 TORSDOF 6