REMARK Name = BDB043698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.964 1.989 0.018 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.429 1.555 0.413 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.331 2.257 1.141 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.323 1.218 -0.334 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.341 0.367 -1.223 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.716 0.843 0.344 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.401 0.988 -1.028 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.582 2.438 -1.526 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.410 3.291 -0.547 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.168 4.444 -1.212 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.468 4.948 -2.465 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.314 3.848 -3.513 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.226 2.440 -2.920 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.556 -0.636 0.822 0.00 0.00 +0.147 C BRANCH 14 20 ATOM 15 C LIG 1 -5.014 -3.386 1.669 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -4.797 -3.443 0.238 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -5.569 -4.295 -0.640 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -4.209 -2.266 -0.227 0.00 0.00 +0.221 C ATOM 19 O LIG 1 -4.053 -1.959 -1.398 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -3.884 -1.391 0.975 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -3.923 -2.421 2.117 0.00 0.00 +0.038 C BRANCH 15 23 ATOM 22 C LIG 1 -3.737 -5.555 2.250 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -5.013 -4.734 2.397 0.00 0.00 +0.019 C ENDBRANCH 15 23 ENDBRANCH 14 20 BRANCH 14 24 ATOM 24 O LIG 1 -1.900 -0.601 2.107 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -1.005 -0.246 1.947 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 2.074 1.123 -0.385 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.086 0.858 -1.365 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.556 0.178 0.499 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.231 0.149 1.685 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 3.488 -0.870 -0.132 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 4.552 -1.129 0.829 0.00 0.00 -0.269 N ATOM 32 H LIG 1 4.289 -1.460 1.748 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 5.675 -0.359 0.837 0.00 0.00 +0.401 C ATOM 34 O LIG 1 5.999 0.414 -0.049 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 6.338 -0.575 1.995 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 7.561 0.147 2.290 0.00 0.00 +0.107 C ATOM 37 C LIG 1 8.665 -0.191 1.281 0.00 0.00 +0.055 C ATOM 38 C LIG 1 7.990 -0.363 3.676 0.00 0.00 +0.055 C ATOM 39 C LIG 1 7.311 1.657 2.382 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 2.654 -2.124 -0.438 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 3.308 -3.033 -1.452 0.00 0.00 -0.045 A ATOM 42 C LIG 1 2.866 -3.040 -2.781 0.00 0.00 +0.004 A ATOM 43 C LIG 1 3.475 -3.870 -3.723 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.529 -4.700 -3.348 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.976 -4.702 -2.028 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.368 -3.873 -1.084 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 1.014 3.333 -0.720 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 0.169 4.380 -0.077 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -0.808 5.078 -0.746 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -1.057 4.986 -1.723 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.388 5.933 0.146 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -0.836 5.838 1.333 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 0.152 4.900 1.201 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17