REMARK Name = BDB035882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.018 0.720 2.503 0.00 0.00 +0.065 A ATOM 2 C LIG 1 -0.120 -0.313 1.918 0.00 0.00 +0.266 A ATOM 3 O LIG 1 -0.594 -1.234 1.249 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 1.238 -0.163 2.192 0.00 0.00 -0.267 N ATOM 5 C LIG 1 1.683 0.871 3.019 0.00 0.00 +0.154 A ATOM 6 C LIG 1 3.165 0.924 3.286 0.00 0.00 +0.061 A ATOM 7 C LIG 1 3.970 0.019 2.712 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.457 -1.005 1.828 0.00 0.00 -0.016 A ATOM 9 BR LIG 1 3.840 2.243 4.423 0.00 0.00 -0.046 Br ATOM 10 N LIG 1 0.884 1.748 3.550 0.00 0.00 -0.236 NA ATOM 11 C LIG 1 2.130 -1.071 1.632 0.00 0.00 +0.101 A ATOM 12 C LIG 1 -0.447 1.659 3.265 0.00 0.00 +0.127 A ENDROOT BRANCH 1 15 ATOM 13 C LIG 1 -4.308 0.847 0.594 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -2.935 0.894 0.929 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -2.464 0.726 2.241 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -3.385 0.541 3.273 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.747 0.508 2.989 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.195 0.653 1.672 0.00 0.00 +0.004 A BRANCH 13 22 ATOM 19 C LIG 1 -7.088 3.208 -2.421 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -6.042 2.116 -2.316 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -6.315 0.993 -1.286 0.00 0.00 +0.022 C ATOM 22 C LIG 1 -4.784 0.991 -0.937 0.00 0.00 +0.056 C ATOM 23 C LIG 1 -4.771 2.458 -1.503 0.00 0.00 +0.022 C BRANCH 22 24 ATOM 24 C LIG 1 -3.984 -0.038 -1.859 0.00 0.00 +0.144 A ATOM 25 N LIG 1 -3.846 -1.387 -1.678 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -4.393 -2.204 -0.630 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -3.057 -1.825 -2.697 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -2.737 -0.814 -3.470 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -3.317 0.314 -2.940 0.00 0.00 -0.134 NA ENDBRANCH 22 24 ENDBRANCH 13 22 ENDBRANCH 1 15 BRANCH 8 30 ATOM 30 C LIG 1 4.416 -2.013 1.228 0.00 0.00 +0.121 C BRANCH 30 31 ATOM 31 N LIG 1 5.184 -1.595 0.055 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 6.164 -0.540 0.277 0.00 0.00 +0.088 C ATOM 33 C LIG 1 7.210 -0.531 -0.859 0.00 0.00 +0.000 C ATOM 34 C LIG 1 8.356 -1.505 -0.578 0.00 0.00 +0.009 C ATOM 35 C LIG 1 6.584 -0.839 -2.234 0.00 0.00 +0.006 C ATOM 36 C LIG 1 5.087 -0.559 -2.231 0.00 0.00 +0.016 C ATOM 37 C LIG 1 4.371 -1.379 -1.148 0.00 0.00 +0.085 C ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 5