REMARK Name = BDB034808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.904 1.969 -1.638 0.00 0.00 -0.298 N ATOM 2 H LIG 1 2.563 2.140 -2.391 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.514 -2.491 3.031 0.00 0.00 +0.154 C ATOM 4 N LIG 1 4.024 -1.766 1.904 0.00 0.00 -0.295 N ATOM 5 C LIG 1 3.300 -0.842 1.143 0.00 0.00 +0.070 A ATOM 6 C LIG 1 4.124 -0.387 0.115 0.00 0.00 +0.072 A ATOM 7 C LIG 1 3.676 0.531 -0.816 0.00 0.00 +0.051 A ATOM 8 C LIG 1 2.351 0.998 -0.714 0.00 0.00 +0.034 A ATOM 9 C LIG 1 1.545 0.542 0.356 0.00 0.00 +0.025 A ATOM 10 N LIG 1 5.373 -1.017 0.253 0.00 0.00 -0.292 N ATOM 11 C LIG 1 2.008 -0.392 1.291 0.00 0.00 +0.030 A ATOM 12 C LIG 1 5.309 -1.915 1.347 0.00 0.00 +0.330 A ATOM 13 O LIG 1 6.191 -2.669 1.727 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 6.485 -0.920 -0.658 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 7.801 -0.462 -0.021 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 7.894 0.997 0.467 0.00 0.00 +0.062 C ATOM 17 C LIG 1 7.055 1.282 1.714 0.00 0.00 +0.041 C ATOM 18 C LIG 1 7.569 2.006 -0.634 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 9.267 1.225 0.827 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 9.484 0.623 1.562 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 0.585 2.272 -2.067 0.00 0.00 +0.147 A ATOM 22 C LIG 1 0.376 3.386 -2.866 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 1.646 4.405 -3.418 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 -0.925 3.636 -3.223 0.00 0.00 +0.137 A ATOM 25 N LIG 1 -1.964 2.869 -2.841 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 -1.700 1.805 -2.067 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -0.450 1.499 -1.674 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 -2.746 1.003 -1.629 0.00 0.00 -0.300 N ATOM 29 C LIG 1 -4.043 1.196 -2.261 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -5.159 0.670 -1.351 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.765 -0.568 -0.520 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -3.575 -1.286 -1.166 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -2.360 -0.359 -1.262 0.00 0.00 +0.108 C BRANCH 31 34 ATOM 34 C LIG 1 -5.947 -1.541 -0.328 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.133 -0.930 0.291 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -6.859 -0.442 1.662 0.00 0.00 +0.112 C ATOM 37 C LIG 1 -8.135 -0.368 2.515 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -8.733 -1.655 2.725 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -8.507 -2.562 1.638 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -8.290 -1.854 0.292 0.00 0.00 +0.112 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 9