REMARK Name = BDB023423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.350 -0.463 0.520 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.547 -1.301 0.010 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -3.383 -2.663 0.205 0.00 0.00 -0.284 N ATOM 4 H LIG 1 -2.515 -2.958 0.638 0.00 0.00 +0.155 HD ATOM 5 O LIG 1 -4.512 -0.753 -0.523 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.280 -3.695 -0.142 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -5.520 -3.485 -0.748 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -6.340 -4.573 -1.056 0.00 0.00 +0.020 A ATOM 9 BR LIG 1 -8.012 -4.277 -1.891 0.00 0.00 -0.050 Br ATOM 10 C LIG 1 -5.944 -5.874 -0.759 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -4.711 -6.091 -0.153 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -3.883 -5.007 0.151 0.00 0.00 +0.023 A ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 N LIG 1 -2.798 0.926 0.579 0.00 0.00 -0.300 N ATOM 14 H LIG 1 -3.614 1.129 0.016 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -2.404 1.791 1.573 0.00 0.00 +0.245 C ATOM 16 O LIG 1 -1.585 1.475 2.432 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 -3.024 3.151 1.586 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -2.802 3.963 2.707 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.354 5.243 2.777 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.132 5.723 1.726 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.350 4.930 0.602 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.795 3.650 0.526 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 1 13 BRANCH 1 23 ATOM 23 C LIG 1 -1.143 -0.637 -0.414 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 0.145 -0.043 0.161 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 1.346 -0.325 -0.744 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 2.637 0.215 -0.127 0.00 0.00 +0.096 C BRANCH 26 29 ATOM 27 N LIG 1 4.998 0.465 -0.444 0.00 0.00 -0.284 N ATOM 28 H LIG 1 4.922 1.013 0.410 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 3.855 -0.078 -0.991 0.00 0.00 +0.217 C ATOM 30 O LIG 1 3.783 -0.724 -2.031 0.00 0.00 -0.275 OA BRANCH 27 32 ATOM 31 C LIG 1 7.301 1.043 -0.150 0.00 0.00 +0.046 A ATOM 32 C LIG 1 6.327 0.356 -0.905 0.00 0.00 +0.054 A ATOM 33 C LIG 1 6.715 -0.396 -2.012 0.00 0.00 +0.025 A ATOM 34 C LIG 1 8.062 -0.444 -2.386 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.020 0.264 -1.666 0.00 0.00 +0.002 A ATOM 36 C LIG 1 8.638 1.023 -0.562 0.00 0.00 +0.024 A BRANCH 31 37 ATOM 37 N LIG 1 6.891 1.932 0.879 0.00 0.00 -0.357 N ATOM 38 H LIG 1 6.599 2.812 0.459 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 7.660 2.125 1.515 0.00 0.00 +0.142 HD ENDBRANCH 31 37 ENDBRANCH 27 32 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11