REMARK Name = BDB044176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.967 1.703 -1.608 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.011 0.237 -1.718 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.973 0.432 -2.714 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.133 0.903 -0.894 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.239 0.898 0.334 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.168 -0.495 -1.195 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.537 -1.657 -2.139 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 1.595 -2.885 -2.043 0.00 0.00 -0.009 C ATOM 9 C LIG 1 0.140 -2.565 -2.438 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.615 -3.809 -2.890 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.015 -4.425 -4.139 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.522 -4.186 -4.236 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.164 -4.069 -2.858 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.344 0.509 -0.978 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 2.935 1.611 -0.145 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 2.245 1.265 0.469 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.658 -0.061 -0.409 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 4.528 -0.907 0.875 0.00 0.00 +0.080 C BRANCH 18 21 ATOM 19 N LIG 1 4.577 0.989 2.456 0.00 0.00 -0.315 N ATOM 20 H LIG 1 5.253 1.391 1.822 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 3.902 -0.131 2.034 0.00 0.00 +0.216 C ATOM 22 O LIG 1 2.846 -0.503 2.541 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 4.005 1.851 3.469 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 4.972 2.938 3.936 0.00 0.00 +0.018 C BRANCH 24 26 ATOM 25 C LIG 1 5.452 4.028 1.659 0.00 0.00 +0.004 C ATOM 26 C LIG 1 4.957 4.212 3.084 0.00 0.00 -0.002 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 21 BRANCH 18 27 ATOM 27 C LIG 1 5.854 -1.627 1.254 0.00 0.00 -0.005 C ATOM 28 C LIG 1 7.064 -0.719 1.485 0.00 0.00 +0.008 C ATOM 29 C LIG 1 5.663 -2.553 2.461 0.00 0.00 +0.008 C ENDBRANCH 18 27 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 -2.182 1.449 -0.829 0.00 0.00 -0.303 N ATOM 31 H LIG 1 -2.087 1.662 0.158 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -2.976 0.361 -1.144 0.00 0.00 +0.218 C ATOM 33 O LIG 1 -2.813 -0.276 -2.179 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.989 -0.016 -0.058 0.00 0.00 +0.091 C BRANCH 34 35 ATOM 35 C LIG 1 -4.778 -1.297 -0.430 0.00 0.00 +0.048 C BRANCH 35 36 ATOM 36 C LIG 1 -6.020 -1.109 -1.271 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -7.288 -1.101 -0.670 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -8.438 -0.907 -1.438 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.335 -0.728 -2.815 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.084 -0.746 -3.425 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.933 -0.938 -2.658 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -4.858 1.181 0.351 0.00 0.00 +0.140 C BRANCH 42 43 ATOM 43 P LIG 1 -5.582 1.151 1.985 0.00 0.00 +0.334 P ATOM 44 O LIG 1 -6.853 1.938 2.095 0.00 0.00 -0.258 OA BRANCH 43 45 ATOM 45 O LIG 1 -5.753 -0.398 2.391 0.00 0.00 -0.308 OA BRANCH 45 46 ATOM 46 C LIG 1 -6.538 -0.676 3.540 0.00 0.00 +0.167 C ATOM 47 C LIG 1 -6.433 -2.155 3.847 0.00 0.00 +0.034 C ENDBRANCH 45 46 ENDBRANCH 43 45 BRANCH 43 48 ATOM 48 O LIG 1 -4.444 1.680 3.000 0.00 0.00 -0.308 OA BRANCH 48 49 ATOM 49 C LIG 1 -3.232 0.978 3.196 0.00 0.00 +0.167 C ATOM 50 C LIG 1 -2.620 1.433 4.505 0.00 0.00 +0.034 C ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 51 ATOM 51 C LIG 1 -0.599 3.193 -1.589 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 0.557 3.513 -2.475 0.00 0.00 +0.038 A ATOM 53 N LIG 1 1.865 3.493 -2.050 0.00 0.00 -0.348 N ATOM 54 H LIG 1 2.209 3.217 -1.133 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 2.649 3.812 -3.122 0.00 0.00 +0.196 A ATOM 56 N LIG 1 1.929 4.038 -4.196 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 0.627 3.873 -3.804 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 25