REMARK Name = BDB011780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.442 -0.705 -0.745 0.00 0.00 +0.247 C ATOM 2 C LIG 1 1.028 0.631 -0.129 0.00 0.00 +0.254 C ATOM 3 O LIG 1 1.641 1.080 0.847 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 -0.111 1.223 -0.697 0.00 0.00 -0.237 N ATOM 5 C LIG 1 -0.890 0.569 -1.716 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -1.237 -0.804 -1.670 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.050 -1.330 -2.692 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.497 -0.539 -3.751 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.139 0.798 -3.811 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.831 -1.676 -0.609 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.343 1.345 -2.806 0.00 0.00 +0.026 A ATOM 12 C LIG 1 0.487 -1.739 -0.161 0.00 0.00 +0.250 C ATOM 13 O LIG 1 0.865 -2.555 0.686 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -0.584 2.501 -0.224 0.00 0.00 +0.041 A ATOM 15 C LIG 1 -1.962 2.780 -0.140 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.425 4.009 0.341 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.520 4.984 0.746 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.154 4.728 0.677 0.00 0.00 +0.002 A ATOM 19 C LIG 1 0.309 3.496 0.200 0.00 0.00 +0.024 A ENDBRANCH 4 14 BRANCH 1 21 ATOM 20 C LIG 1 3.882 -0.572 -1.087 0.00 0.00 +0.231 C ATOM 21 N LIG 1 2.817 -1.043 -0.363 0.00 0.00 -0.295 N ATOM 22 H LIG 1 2.946 -1.304 0.607 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 3.720 0.086 -2.116 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 5.301 -0.851 -0.524 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 N LIG 1 5.923 0.413 -0.065 0.00 0.00 -0.306 NA ATOM 26 H LIG 1 5.852 1.082 -0.838 0.00 0.00 +0.123 HD BRANCH 25 28 ATOM 27 C LIG 1 5.995 2.308 1.464 0.00 0.00 +0.020 C ATOM 28 C LIG 1 5.299 0.999 1.121 0.00 0.00 +0.078 C ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 5.398 -2.018 0.475 0.00 0.00 +0.025 C ATOM 30 C LIG 1 6.836 -2.388 0.816 0.00 0.00 +0.006 C ENDBRANCH 24 29 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 10 31 ATOM 31 C LIG 1 -1.811 -2.611 -0.022 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -3.123 -1.944 0.394 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.142 -0.898 1.378 0.00 0.00 -0.009 A ATOM 34 C LIG 1 -4.353 -0.202 1.642 0.00 0.00 -0.003 A ATOM 35 C LIG 1 -4.343 0.874 2.573 0.00 0.00 +0.026 A ATOM 36 C LIG 1 -3.180 1.244 3.249 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -2.008 0.544 3.027 0.00 0.00 +0.002 A ATOM 38 BR LIG 1 -5.897 1.910 2.967 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -5.515 -0.618 0.960 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -5.506 -1.681 0.056 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -1.996 -0.511 2.116 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.322 -2.349 -0.232 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -4.231 -3.396 -1.113 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -5.436 -3.889 -1.686 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 10 31 TORSDOF 9