REMARK Name = BDB011526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 1.496 0.036 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.385 0.334 0.545 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -3.418 0.578 1.186 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.980 -0.972 0.266 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.803 -1.382 -0.484 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.358 -0.610 -0.722 0.00 0.00 +0.154 A ATOM 7 C LIG 1 1.413 -1.158 -1.502 0.00 0.00 +0.080 A ATOM 8 C LIG 1 1.345 -2.432 -2.064 0.00 0.00 +0.017 A ATOM 9 C LIG 1 0.228 -3.203 -1.827 0.00 0.00 +0.003 A ATOM 10 O LIG 1 0.655 0.649 -0.289 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 -0.815 -2.686 -1.051 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.184 1.304 0.639 0.00 0.00 +0.261 C ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 2.642 -0.386 -1.796 0.00 0.00 +0.250 C ATOM 14 N LIG 1 3.559 -0.181 -0.773 0.00 0.00 -0.295 N ATOM 15 C LIG 1 4.732 0.648 -1.040 0.00 0.00 +0.123 C ATOM 16 C LIG 1 5.273 1.362 0.217 0.00 0.00 +0.103 C ATOM 17 N LIG 1 5.388 0.523 1.418 0.00 0.00 -0.299 NA ATOM 18 C LIG 1 4.851 -0.827 1.268 0.00 0.00 +0.103 C ATOM 19 C LIG 1 3.489 -0.811 0.550 0.00 0.00 +0.123 C ATOM 20 O LIG 1 2.813 -0.009 -2.953 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 6.636 0.651 2.165 0.00 0.00 +0.087 C BRANCH 21 22 ATOM 22 C LIG 1 7.817 -0.251 1.772 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 8.409 0.013 0.396 0.00 0.00 +0.157 C BRANCH 23 24 ATOM 24 O LIG 1 8.904 1.342 0.324 0.00 0.00 -0.395 OA ATOM 25 H LIG 1 9.298 1.454 -0.559 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 7 13 BRANCH 1 27 ATOM 26 C LIG 1 -1.877 3.959 -0.037 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.210 2.731 0.481 0.00 0.00 -0.300 N ATOM 28 H LIG 1 -3.050 2.612 1.040 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -0.922 4.097 -0.800 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.726 5.152 0.480 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -4.231 4.908 0.365 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -2.757 6.580 -1.535 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -2.290 6.417 -0.162 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -1.265 6.391 -0.192 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 4 35 ATOM 35 C LIG 1 -2.877 -2.015 0.809 0.00 0.00 +0.149 C BRANCH 35 36 ATOM 36 C LIG 1 -4.030 -2.469 -0.086 0.00 0.00 -0.022 A ATOM 37 C LIG 1 -4.856 -3.569 0.309 0.00 0.00 -0.012 A ATOM 38 C LIG 1 -5.918 -3.996 -0.540 0.00 0.00 -0.004 A ATOM 39 C LIG 1 -6.712 -5.096 -0.127 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -6.489 -5.761 1.078 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.466 -5.343 1.908 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.133 -3.302 -1.755 0.00 0.00 +0.026 A ATOM 43 BR LIG 1 -7.516 -3.770 -2.984 0.00 0.00 -0.050 Br ATOM 44 C LIG 1 -5.335 -2.221 -2.123 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -4.665 -4.265 1.529 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -4.298 -1.808 -1.296 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10