REMARK Name = BDB044333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.843 2.515 -1.188 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.583 1.997 -1.273 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.435 1.614 -0.335 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.501 2.498 -1.953 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.438 2.799 -3.145 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.906 1.831 -1.870 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.996 1.812 -0.772 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.407 3.206 -0.233 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.258 3.969 0.444 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.718 5.291 1.057 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.890 5.102 2.011 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.041 4.370 1.333 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.585 3.038 0.747 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.936 0.618 -2.856 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 3.269 0.306 -3.278 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 3.685 -0.188 -2.548 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.227 -0.675 -2.407 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 1.760 -1.331 -1.139 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 3.957 -1.843 -0.152 0.00 0.00 +0.213 C ATOM 20 N LIG 1 3.145 -1.746 -1.269 0.00 0.00 -0.315 N ATOM 21 H LIG 1 3.369 -2.360 -2.046 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.615 -1.472 0.965 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 5.316 -2.439 -0.471 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 6.258 -2.407 0.733 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 25 C LIG 1 8.388 -2.562 -0.667 0.00 0.00 +0.007 C ATOM 26 C LIG 1 7.586 -3.148 0.496 0.00 0.00 -0.017 C ATOM 27 C LIG 1 8.431 -3.121 1.773 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -2.489 1.209 -1.346 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.882 0.409 -1.211 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -3.823 1.047 -1.036 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.576 1.992 -0.807 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.308 -0.413 -1.058 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -5.456 -0.505 -0.164 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -6.231 0.124 -0.336 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -5.311 -0.829 1.149 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -4.300 -1.291 1.657 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.465 -0.539 1.790 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.622 -0.807 3.207 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -8.049 -0.346 3.537 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -5.637 0.016 4.045 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -6.510 -2.307 3.502 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -4.664 -0.784 -2.505 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -4.858 -2.271 -2.694 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -6.112 -2.858 -2.481 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -6.286 -4.234 -2.641 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.208 -5.034 -3.013 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -3.956 -4.461 -3.225 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -3.780 -3.085 -3.066 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -1.731 2.980 0.278 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 -1.445 1.867 1.235 0.00 0.00 +0.061 A ATOM 51 N LIG 1 -0.302 1.105 1.116 0.00 0.00 -0.241 NA ATOM 52 C LIG 1 -0.396 0.184 2.050 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -1.569 0.290 2.740 0.00 0.00 -0.351 N ATOM 54 H LIG 1 -1.897 -0.340 3.459 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 -2.234 1.381 2.252 0.00 0.00 +0.107 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21