REMARK Name = BDB043822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.424 -2.245 -1.313 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.723 -1.377 -1.153 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.924 -2.042 -1.891 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.482 -1.416 -0.557 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.228 -0.863 0.512 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.875 -0.696 -0.548 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.686 -0.012 -1.678 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.155 1.425 -1.371 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.981 2.426 -1.360 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.278 3.708 -0.576 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.761 4.050 -0.585 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.597 2.945 0.062 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.998 1.543 -0.097 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.752 -1.711 0.251 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -5.876 -2.019 3.177 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -5.192 -0.823 3.275 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -5.468 0.117 4.002 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -4.113 -0.837 2.434 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -4.168 -2.035 1.640 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -5.057 -2.955 2.459 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -7.844 -3.434 3.706 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -6.816 -2.433 4.202 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.910 -2.926 -0.504 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -5.472 -2.719 -1.270 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 0.888 -1.844 -0.784 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.957 -1.893 0.227 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.558 -0.784 -1.371 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.230 -0.301 -2.454 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.737 -0.236 -0.549 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 3.578 0.551 -1.449 0.00 0.00 -0.288 N ATOM 31 H LIG 1 3.088 0.944 -2.243 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 4.885 0.215 -1.668 0.00 0.00 +0.303 C ATOM 33 N LIG 1 5.614 1.139 -2.401 0.00 0.00 -0.286 N ATOM 34 C LIG 1 5.120 2.474 -2.730 0.00 0.00 +0.133 C ATOM 35 O LIG 1 5.384 -0.795 -1.179 0.00 0.00 -0.253 OA BRANCH 33 36 ATOM 36 C LIG 1 7.071 0.940 -2.458 0.00 0.00 +0.142 C BRANCH 36 37 ATOM 37 C LIG 1 7.798 1.185 -1.119 0.00 0.00 +0.157 C BRANCH 37 38 ATOM 38 O LIG 1 7.378 2.418 -0.520 0.00 0.00 -0.388 OA ATOM 39 H LIG 1 6.453 2.267 -0.243 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 9.316 1.246 -1.319 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 9.821 0.043 -1.882 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 10.791 0.114 -1.871 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 BRANCH 29 43 ATOM 43 C LIG 1 2.219 0.626 0.616 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 3.303 1.322 1.415 0.00 0.00 -0.045 A ATOM 45 C LIG 1 3.192 2.689 1.706 0.00 0.00 +0.007 A ATOM 46 C LIG 1 4.188 3.355 2.431 0.00 0.00 +0.046 A ATOM 47 C LIG 1 5.308 2.659 2.883 0.00 0.00 +0.120 A ATOM 48 C LIG 1 5.413 1.294 2.616 0.00 0.00 +0.046 A ATOM 49 C LIG 1 4.419 0.627 1.896 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 O LIG 1 6.352 3.184 3.591 0.00 0.00 -0.495 OA ATOM 51 C LIG 1 6.345 4.591 3.801 0.00 0.00 +0.277 C ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 29 43 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 52 ATOM 52 C LIG 1 -0.691 -3.741 -1.092 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 C LIG 1 0.069 -4.602 -2.045 0.00 0.00 +0.038 A ATOM 54 N LIG 1 1.440 -4.707 -2.047 0.00 0.00 -0.348 N ATOM 55 H LIG 1 2.084 -4.214 -1.443 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 1.788 -5.574 -3.044 0.00 0.00 +0.196 A ATOM 57 N LIG 1 0.730 -6.024 -3.680 0.00 0.00 -0.244 NA ATOM 58 C LIG 1 -0.342 -5.421 -3.075 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21