REMARK Name = BDB048941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 2.294 -1.145 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.080 1.620 -0.100 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.886 2.277 0.677 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.221 3.604 0.368 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.597 4.266 -0.691 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.368 3.609 -1.451 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.651 1.692 -1.960 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -4.169 -2.471 -1.950 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.928 -1.113 -1.349 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -4.671 -0.639 -0.248 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -4.397 0.643 0.265 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.392 1.437 -0.286 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.638 0.951 -1.351 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.914 -0.305 -1.891 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -5.786 -1.443 0.386 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -7.142 -1.108 -0.230 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -8.234 -1.927 0.396 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -8.122 -2.769 1.270 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -9.442 -1.637 -0.125 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -10.060 -2.226 0.357 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 1.596 1.552 1.787 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 2.840 0.996 1.308 0.00 0.00 -0.306 N ATOM 23 H LIG 1 2.850 0.671 0.354 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 3.722 0.425 2.199 0.00 0.00 +0.261 C ATOM 25 O LIG 1 3.529 0.440 3.410 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 4.869 -0.211 1.588 0.00 0.00 +0.103 A ATOM 27 N LIG 1 5.348 0.030 0.320 0.00 0.00 -0.350 N ATOM 28 H LIG 1 4.968 0.707 -0.326 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 6.456 -0.742 0.052 0.00 0.00 +0.061 A ATOM 30 C LIG 1 6.718 -1.488 1.200 0.00 0.00 +0.001 A ATOM 31 C LIG 1 7.818 -2.366 1.204 0.00 0.00 +0.010 A ATOM 32 C LIG 1 8.618 -2.471 0.059 0.00 0.00 +0.002 A ATOM 33 C LIG 1 8.337 -1.714 -1.077 0.00 0.00 +0.017 A ATOM 34 C LIG 1 7.251 -0.836 -1.096 0.00 0.00 +0.042 A ATOM 35 BR LIG 1 6.880 0.187 -2.639 0.00 0.00 -0.048 Br ATOM 36 C LIG 1 5.728 -1.137 2.156 0.00 0.00 +0.041 A ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9