REMARK Name = BDB011963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.261 0.689 -0.401 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.579 0.939 0.850 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.523 2.033 1.426 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.548 -0.019 1.147 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.147 -1.302 1.713 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.170 -1.836 1.606 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.508 -2.996 2.340 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.421 -3.663 3.130 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.717 -3.190 3.193 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.159 -1.346 0.682 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.516 -1.325 1.044 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.931 -1.462 2.196 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.069 -2.031 2.495 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.634 -0.771 -0.561 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.555 -1.108 0.010 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.532 -0.134 0.239 0.00 0.00 +0.013 A ATOM 17 C LIG 1 5.548 0.067 -0.696 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.611 -0.718 -1.854 0.00 0.00 -0.050 A ATOM 19 C LIG 1 6.673 -0.468 -2.883 0.00 0.00 +0.044 C ATOM 20 C LIG 1 4.644 -1.711 -2.062 0.00 0.00 +0.004 A ATOM 21 C LIG 1 3.632 -1.922 -1.123 0.00 0.00 +0.013 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 2.074 1.927 -1.532 0.00 0.00 +0.230 C ATOM 23 N LIG 1 1.409 1.600 -0.370 0.00 0.00 -0.301 N ATOM 24 H LIG 1 1.425 2.250 0.411 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.883 1.309 -2.580 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 3.117 3.068 -1.401 0.00 0.00 +0.137 C ATOM 27 C LIG 1 2.458 4.368 -0.947 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 5.147 3.687 -2.597 0.00 0.00 +0.101 C ATOM 29 N LIG 1 3.755 3.284 -2.718 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 3.700 2.401 -3.237 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 4 31 ATOM 31 C LIG 1 -2.859 0.565 1.472 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -4.068 -0.086 0.795 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.276 -0.357 1.532 0.00 0.00 -0.009 A ATOM 34 C LIG 1 -6.364 -1.005 0.883 0.00 0.00 -0.003 A ATOM 35 C LIG 1 -7.542 -1.300 1.623 0.00 0.00 +0.026 A ATOM 36 C LIG 1 -7.665 -0.955 2.969 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -6.624 -0.303 3.604 0.00 0.00 +0.002 A ATOM 38 BR LIG 1 -9.054 -2.181 0.857 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -6.228 -1.322 -0.483 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -5.086 -0.994 -1.211 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -5.457 -0.009 2.897 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.015 -0.360 -0.593 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -2.886 0.038 -1.264 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -2.876 -0.092 -2.682 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 7