REMARK Name = BDB033879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.613 0.967 0.741 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.852 2.155 -0.211 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.189 3.275 -0.124 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.486 4.482 -0.770 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.989 4.239 -0.655 0.00 0.00 +0.000 C ATOM 6 C LIG 1 2.142 2.924 0.099 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.631 0.107 0.386 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.842 0.702 0.633 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.893 1.647 1.003 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.552 -1.044 -0.036 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.124 0.088 0.294 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -4.169 1.221 0.320 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -5.382 0.900 -0.245 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -5.495 0.006 -0.709 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.932 2.312 0.841 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.477 1.858 -0.312 0.00 0.00 +0.111 C ATOM 17 C LIG 1 -7.446 1.472 -1.403 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -8.677 0.888 -1.069 0.00 0.00 +0.127 A ATOM 19 C LIG 1 -9.603 0.552 -2.061 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -9.311 0.780 -3.403 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -8.088 1.346 -3.755 0.00 0.00 +0.020 A ATOM 22 O LIG 1 -9.088 0.637 0.212 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -8.082 0.740 1.219 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -7.160 1.685 -2.764 0.00 0.00 +0.049 A ATOM 25 CL LIG 1 -5.662 2.372 -3.287 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -7.204 1.962 1.029 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -3.521 -1.022 1.287 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.461 -2.417 0.651 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.968 -3.534 1.572 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -3.138 -3.692 2.845 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -3.609 -4.835 3.619 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -3.045 -4.915 4.463 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -3.440 -5.692 3.091 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 2.438 -0.491 -0.176 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.760 0.060 0.899 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.711 -0.532 1.718 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.293 -0.122 -1.340 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.412 -1.627 0.196 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 4.423 -3.550 -1.004 0.00 0.00 +0.213 C ATOM 40 N LIG 1 3.879 -2.290 -1.017 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.667 -1.831 -1.899 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.581 -4.202 0.021 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 5.490 -5.393 -2.348 0.00 0.00 +0.013 C ATOM 44 C LIG 1 4.795 -4.044 -2.388 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 4.554 -1.164 1.124 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 5.665 -0.274 0.596 0.00 0.00 -0.045 A ATOM 47 C LIG 1 6.816 -0.127 1.394 0.00 0.00 +0.012 A ATOM 48 C LIG 1 7.895 0.685 1.003 0.00 0.00 -0.018 A ATOM 49 C LIG 1 7.824 1.379 -0.222 0.00 0.00 -0.018 A ATOM 50 C LIG 1 8.901 2.189 -0.620 0.00 0.00 +0.008 A ATOM 51 C LIG 1 10.036 2.309 0.183 0.00 0.00 +0.001 A ATOM 52 C LIG 1 10.106 1.629 1.396 0.00 0.00 +0.001 A ATOM 53 C LIG 1 6.675 1.245 -1.014 0.00 0.00 +0.009 A ATOM 54 C LIG 1 9.042 0.823 1.804 0.00 0.00 +0.008 A ATOM 55 C LIG 1 5.610 0.432 -0.608 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16