REMARK Name = BDB050560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.638 -2.949 -1.620 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.755 -2.305 -1.836 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.135 -1.401 -0.877 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.583 -1.344 -0.022 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.503 -2.652 -2.747 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.397 -0.688 -0.893 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.167 0.736 -0.330 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.249 1.573 -0.475 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -4.074 1.254 -0.964 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -1.104 1.093 0.184 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.260 2.940 0.019 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 -3.893 3.064 1.403 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -3.621 4.207 2.177 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.194 4.374 3.439 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.049 3.401 3.950 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.334 2.262 3.199 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.763 2.096 1.935 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -3.905 3.831 -1.036 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -5.301 3.943 -1.165 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.863 4.736 -2.168 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.040 5.421 -3.060 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.655 5.315 -2.952 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.091 4.521 -1.951 0.00 0.00 +0.006 A ENDBRANCH 11 18 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 -3.491 -1.466 -0.145 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -3.185 -1.677 1.345 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -4.279 -2.460 2.083 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C LIG 1 -4.502 -3.896 1.599 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 N LIG 1 -3.279 -4.685 1.646 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 -2.905 -4.693 2.594 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 -3.486 -5.654 1.408 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 31 C LIG 1 1.712 -1.308 -0.023 0.00 0.00 +0.234 C ATOM 32 N LIG 1 1.635 -1.935 -1.251 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.989 -1.377 -2.033 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 1.020 -1.636 0.938 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 2.596 -0.051 -0.019 0.00 0.00 +0.163 C BRANCH 35 37 ATOM 36 C LIG 1 1.686 1.148 -1.979 0.00 0.00 +0.213 C ATOM 37 N LIG 1 1.798 1.034 -0.610 0.00 0.00 -0.304 N ATOM 38 H LIG 1 0.973 1.322 -0.081 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 2.247 0.375 -2.752 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 0.332 2.140 -3.851 0.00 0.00 +0.013 C ATOM 41 C LIG 1 0.832 2.316 -2.427 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 3.030 0.278 1.418 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 4.180 1.258 1.461 0.00 0.00 -0.045 A ATOM 44 C LIG 1 3.943 2.640 1.432 0.00 0.00 +0.012 A ATOM 45 C LIG 1 5.006 3.559 1.426 0.00 0.00 -0.018 A ATOM 46 C LIG 1 6.335 3.080 1.456 0.00 0.00 -0.018 A ATOM 47 C LIG 1 7.398 3.998 1.440 0.00 0.00 +0.008 A ATOM 48 C LIG 1 7.153 5.371 1.391 0.00 0.00 +0.001 A ATOM 49 C LIG 1 5.843 5.844 1.367 0.00 0.00 +0.001 A ATOM 50 C LIG 1 6.565 1.696 1.493 0.00 0.00 +0.009 A ATOM 51 C LIG 1 4.776 4.943 1.383 0.00 0.00 +0.008 A ATOM 52 C LIG 1 5.499 0.794 1.493 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 1 32 BRANCH 1 53 ATOM 53 C LIG 1 0.528 -4.167 -0.686 0.00 0.00 +0.035 C BRANCH 53 54 ATOM 54 C LIG 1 1.690 -5.184 -0.722 0.00 0.00 -0.009 C ATOM 55 C LIG 1 3.061 -4.598 -0.372 0.00 0.00 +0.003 C ATOM 56 C LIG 1 4.118 -5.694 -0.190 0.00 0.00 +0.000 C ATOM 57 C LIG 1 3.836 -6.960 -1.000 0.00 0.00 +0.000 C ATOM 58 C LIG 1 3.099 -6.650 -2.294 0.00 0.00 +0.000 C ATOM 59 C LIG 1 1.749 -5.968 -2.047 0.00 0.00 +0.003 C ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 19