REMARK Name = BDB043823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.886 -1.511 -0.104 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.514 -1.199 0.233 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.972 -0.546 -0.390 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.045 -1.300 1.500 0.00 0.00 +0.217 C ATOM 5 O LIG 1 0.447 -1.799 2.448 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 2.424 -0.666 1.642 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 2.202 0.798 2.050 0.00 0.00 +0.109 C BRANCH 7 8 ATOM 8 C LIG 1 3.502 1.551 2.236 0.00 0.00 +0.216 C ATOM 9 N LIG 1 4.170 1.972 1.116 0.00 0.00 -0.296 N ATOM 10 C LIG 1 5.516 2.520 1.216 0.00 0.00 +0.142 C ATOM 11 C LIG 1 5.843 3.039 -0.187 0.00 0.00 +0.169 C ATOM 12 C LIG 1 5.030 2.079 -1.082 0.00 0.00 +0.169 C ATOM 13 C LIG 1 3.732 1.950 -0.278 0.00 0.00 +0.142 C ATOM 14 O LIG 1 3.952 1.731 3.369 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 O LIG 1 7.242 3.005 -0.443 0.00 0.00 -0.347 OA BRANCH 15 16 ATOM 16 C LIG 1 7.672 4.066 -1.288 0.00 0.00 +0.323 C BRANCH 16 17 ATOM 17 O LIG 1 6.987 4.051 -2.532 0.00 0.00 -0.357 OA ATOM 18 C LIG 1 7.505 5.034 -3.418 0.00 0.00 +0.196 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 BRANCH 12 19 ATOM 19 O LIG 1 5.624 0.771 -1.137 0.00 0.00 -0.347 OA BRANCH 19 20 ATOM 20 C LIG 1 6.329 0.544 -2.348 0.00 0.00 +0.323 C BRANCH 20 21 ATOM 21 O LIG 1 5.430 0.291 -3.424 0.00 0.00 -0.357 OA ATOM 22 C LIG 1 4.799 -0.977 -3.295 0.00 0.00 +0.196 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 3.271 -1.458 2.654 0.00 0.00 +0.048 C BRANCH 23 24 ATOM 24 C LIG 1 3.787 -2.740 2.034 0.00 0.00 -0.047 A ATOM 25 C LIG 1 3.119 -3.954 2.237 0.00 0.00 +0.003 A ATOM 26 C LIG 1 3.580 -5.121 1.625 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.705 -5.084 0.803 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.378 -3.881 0.595 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.921 -2.714 1.206 0.00 0.00 +0.003 A ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 30 N LIG 1 -3.038 -0.297 -0.292 0.00 0.00 -0.308 N ATOM 31 H LIG 1 -3.403 -1.151 -0.705 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -1.796 -0.333 0.316 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -1.422 0.551 1.088 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.015 0.737 0.055 0.00 0.00 +0.105 C BRANCH 34 35 ATOM 35 C LIG 1 -4.926 0.244 1.220 0.00 0.00 +0.177 C BRANCH 35 40 ATOM 36 N LIG 1 -7.300 -2.508 1.248 0.00 0.00 -0.264 N ATOM 37 C LIG 1 -6.527 -2.737 0.125 0.00 0.00 +0.403 C ATOM 38 O LIG 1 -6.484 -3.753 -0.548 0.00 0.00 -0.226 OA ATOM 39 O LIG 1 -5.736 -1.648 -0.134 0.00 0.00 -0.443 OA ATOM 40 C LIG 1 -6.121 -0.607 0.774 0.00 0.00 +0.225 C ATOM 41 C LIG 1 -6.786 -1.346 1.918 0.00 0.00 +0.158 C BRANCH 36 43 ATOM 42 C LIG 1 -8.900 -3.213 3.013 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -7.873 -3.625 1.975 0.00 0.00 +0.108 C ENDBRANCH 36 43 ENDBRANCH 35 40 BRANCH 35 44 ATOM 44 O LIG 1 -5.419 1.368 1.964 0.00 0.00 -0.386 OA ATOM 45 H LIG 1 -4.640 1.807 2.358 0.00 0.00 +0.210 HD ENDBRANCH 35 44 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -4.799 1.212 -1.187 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 -4.056 2.146 -2.170 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -2.747 1.579 -2.726 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -2.201 2.439 -3.870 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -2.573 3.919 -3.752 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -2.731 4.343 -2.297 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -3.842 3.560 -1.591 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 30 34 ENDBRANCH 1 32 BRANCH 1 53 ATOM 53 C LIG 1 -1.360 -2.926 0.286 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -2.303 -3.033 1.437 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -2.033 -2.547 2.691 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -1.168 -2.094 2.977 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -3.122 -2.790 3.477 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -4.059 -3.427 2.813 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 -3.539 -3.629 1.562 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 22