REMARK Name = BDB007144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.211 -2.958 -1.204 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.144 -2.599 -0.099 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.818 -1.839 1.066 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.973 -1.734 1.843 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.978 -1.052 3.073 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.787 -0.465 3.511 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.377 -0.542 2.747 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.980 -2.403 1.164 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.375 -1.240 1.530 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.482 -2.953 -0.003 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.308 -3.759 -0.949 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.611 0.105 3.273 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.510 0.554 2.332 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.256 0.555 1.353 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.769 0.241 4.481 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.739 1.236 2.702 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.467 2.678 3.142 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -4.724 1.138 1.551 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -4.648 1.967 0.426 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.555 1.826 -0.629 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.565 0.846 -0.610 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.623 0.011 0.516 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.716 0.150 1.573 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -7.549 0.725 -1.788 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -8.595 -0.399 -1.614 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -6.769 0.429 -3.088 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -8.326 2.049 -1.952 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.353 -2.545 1.650 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 5.315 -1.629 0.930 0.00 0.00 -0.026 A ATOM 30 C LIG 1 6.372 -2.164 0.179 0.00 0.00 +0.029 A ATOM 31 C LIG 1 7.271 -1.323 -0.486 0.00 0.00 +0.083 A ATOM 32 CL LIG 1 8.546 -2.052 -1.393 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 7.123 0.067 -0.418 0.00 0.00 +0.140 A ATOM 34 C LIG 1 6.096 0.607 0.361 0.00 0.00 +0.047 A ATOM 35 C LIG 1 5.195 -0.234 1.021 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 O LIG 1 8.045 0.859 -1.050 0.00 0.00 -0.476 OA BRANCH 36 37 ATOM 37 C LIG 1 7.505 1.922 -1.842 0.00 0.00 +0.278 C ATOM 38 C LIG 1 7.992 3.239 -1.246 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 8.001 1.810 -3.292 0.00 0.00 +0.346 C ATOM 40 O LIG 1 8.857 1.037 -3.695 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 7.377 2.670 -4.140 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 6.688 3.228 -3.732 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10