REMARK Name = BDB058697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.630 -1.034 0.799 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.843 -1.173 -0.110 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.819 -0.884 -1.526 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -4.079 -1.175 -2.041 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.408 -1.022 -3.394 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.410 -0.548 -4.248 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.140 -0.240 -3.774 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.764 -0.339 -5.921 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.845 -1.611 -0.995 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -5.814 -1.897 -1.057 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.833 -0.403 -2.417 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -4.150 -1.561 0.194 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -4.780 -1.869 1.448 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -4.337 -1.723 2.573 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -6.028 -2.345 1.255 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -6.333 -2.530 2.169 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.513 1.087 1.739 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.995 1.141 0.850 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.802 -0.073 2.011 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -1.261 -0.285 3.095 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.701 1.565 3.858 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.827 2.130 2.728 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -1.546 2.753 3.307 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.616 3.241 2.010 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.048 -2.356 1.099 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.611 -3.166 2.067 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.471 -4.381 2.151 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.212 -3.004 0.090 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.020 -2.212 -0.287 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.827 -1.620 0.695 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.971 -0.895 0.342 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.333 -0.767 -0.998 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.547 -1.379 -1.977 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.404 -2.102 -1.628 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.417 -0.088 -1.480 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.245 0.580 -0.524 0.00 0.00 +0.265 C BRANCH 36 37 ATOM 37 C LIG 1 6.399 1.306 -1.190 0.00 0.00 +0.004 A ATOM 38 C LIG 1 7.297 2.087 -0.439 0.00 0.00 +0.024 A ATOM 39 BR LIG 1 7.126 2.291 1.444 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 8.364 2.750 -1.057 0.00 0.00 +0.015 A ATOM 41 C LIG 1 8.554 2.642 -2.433 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.680 1.870 -3.192 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.615 1.208 -2.577 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11