REMARK Name = BDB011040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.827 1.727 -0.575 0.00 0.00 +0.151 A ATOM 2 N LIG 1 0.528 0.517 0.056 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.595 -0.345 -0.162 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.430 0.354 -1.013 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.571 -0.122 -1.532 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.838 -1.372 -1.145 0.00 0.00 +0.220 A ATOM 7 N LIG 1 3.108 -2.136 -0.307 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.971 -1.630 0.222 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.964 1.605 -1.245 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.068 -1.989 -1.684 0.00 0.00 +0.287 A ATOM 11 O LIG 1 5.807 -1.212 -2.518 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 6.857 -2.003 -2.861 0.00 0.00 +0.436 A ATOM 13 O LIG 1 7.773 -1.698 -3.603 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 6.671 -3.192 -2.213 0.00 0.00 -0.208 N ATOM 15 H LIG 1 7.289 -3.991 -2.264 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 5.537 -3.184 -1.466 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.277 -2.495 1.167 0.00 0.00 +0.004 A ATOM 18 C LIG 1 1.296 -2.224 2.544 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.638 -3.067 3.440 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.647 -2.696 5.120 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.030 -4.202 2.986 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.033 -4.501 1.625 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.623 -3.658 0.725 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.032 3.055 -0.538 0.00 0.00 +0.165 C ATOM 25 C LIG 1 0.131 3.675 -1.957 0.00 0.00 +0.057 C BRANCH 24 26 ATOM 26 C LIG 1 0.600 4.004 0.541 0.00 0.00 +0.080 A ATOM 27 N LIG 1 0.828 5.303 0.196 0.00 0.00 -0.257 NA ATOM 28 C LIG 1 1.301 6.144 1.141 0.00 0.00 +0.111 A ATOM 29 C LIG 1 1.542 5.771 2.450 0.00 0.00 +0.020 A ATOM 30 C LIG 1 1.281 4.458 2.811 0.00 0.00 +0.003 A ATOM 31 C LIG 1 0.800 3.566 1.854 0.00 0.00 +0.027 A ENDBRANCH 24 26 BRANCH 24 33 ATOM 32 C LIG 1 -2.273 3.797 -0.326 0.00 0.00 +0.195 C ATOM 33 O LIG 1 -1.341 2.725 -0.253 0.00 0.00 -0.363 OA ENDBRANCH 24 33 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 -0.666 0.173 0.813 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.637 -0.767 0.069 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.350 -0.089 -1.109 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.308 -1.051 -1.811 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -4.336 -1.636 -0.835 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -5.247 -2.635 -1.546 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -3.640 -2.294 0.362 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.673 -1.333 1.053 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7